Laboratory experiments and investigations into natural phenomena in this research series have unveiled the presence of a gravitational repulsion force that permeates our environment on both microscopic and macroscopic scales, contingent upon the thermal energy present. This paper presents a study exploring novel properties of gravitational forces among gas molecules, employing principles of thermodynamics. A model has been devised based on the interactions between pairs of gas molecules. While traditional models treat gravitational interaction as a singular force, our experimental approach validates it as the composite of two distinct forces: gravitational repulsion and attraction. By utilizing established experimental data on gas thermodynamics, our model demonstrates robust performance both analytically and experimentally. It verifies the coexistence of gravitational repulsion and attraction forces among gas molecules, showcases their Inverse-Cube relationship with distance, and elucidates the direct proportionality of the repulsion force to absolute temperature. This bridges a crucial gap between energy and fundamental forces. The order of magnitudes of gravitational repulsion and attraction forces are found to be considerably large, contrasting with the low values predicted by classical theory, which results from their amalgamation. Recognizing these forces as substantial in magnitude promises unprecedented outcomes and advancements.

Ni-Al alloys have good corrosion-resistant properties making them preferable as a material of choice compared to ordinary metals. A good understanding of the phase diagram and thermodynamic properties of the Ni-Al alloy binary system is essential in determining relevant industrial applications of the system. The Ni-Al phase diagram is being reassessed since those found in the literatures are based on very old experimental studies. The phase diagram and thermodynamic properties of the Ni-Al alloy is determined using the Thermo-Calc 2022b software over a temperature range of 200 K to 2000 K and 1 atm of pressure. A total of nineteen fields (including elemental Al and Ni) comprising of five single solid phases, one liquid phase, and twelve double regions was obtained from the equilibrium calculation. The thermodynamic calculation has six invariant reactions comprising of two eutectic reactions (914.83 ± 0.025 K and 1641.80 ± 0.025 K), three peritectic reactions (1123.55 ± 0.025 K, 1400.72 ± 0.025 K and 1642.65 ± 0.025 K), and one peritectoid reaction (913.96 ± 0.025 K). The solubility of Al in Ni is also determined. The Thermo-Calc temperature – composition of the Ni-Al alloy is compared with the existing experimental studies to identify the physical properties of the different thermodynamic properties of the Ni-Al alloy binary system.

I present in this paper Diatomic, an open-source Excel application that calculates molar ther-modynamic properties for diatomic ideal gases. This application is very easy to use and requires only a limited number of molecular constants, which are freely available online. Despite its sim-plicity, Diatomic provides methodologies and results that are usually unavailable in general quantum chemistry packages. This application uses the general formalism of statistical mechanics, enabling two models to describe the rotational structure and two models to describe the vibra-tional structure. In this work, Diatomic was used to calculate standard molar thermodynamic properties for a set of fifteen diatomic ideal gases. Special emphasis was placed on the analysis of four properties (standard molar enthalpy of formation, molar heat capacity at constant pressure, average molar thermal enthalpy and standard molar entropy), which were compared with ex-perimental values. The results obtained lead to the following main conclusions: (i) the theoretical model used to describe rotational structure has a small effect on the accuracy of the results, (ii) at moderate and high temperatures, the Morse model gives better results than the harmonic model, and (iii) at the lowest temperatures both models give similar results.

We consider the maximum entropy Markov chain inference approach to characterize the collective statistics of neuronal spike trains, focusing on the statistical properties of the inferred model. We review large deviations techniques useful in this context to describe properties of accuracy and convergence in terms of sampling size. We use these results to study the statistical fluctuation of correlations, distinguishability and irreversibility of maximum entropy Markov chains. We illustrate these applications using simple examples where the large deviation rate function is explicitly obtained for maximum entropy models of relevance in this field.

As known all physical properties of solids are described well by the system of quantum linear harmonic oscillators. It is shown in the present paper that the system consisting of classical linear harmonic oscillators having temperature dependent masses or (and) frequencies has the same partition function as the system consisting of quantum linear harmonic oscillators having temperature independent masses and frequencies while the means of the square displacements of the positions of the oscillators from their mean positions for the system consisting of classical linear harmonic oscillators having: the temperature dependent masses; temperature dependent frequencies; and temperature dependent masses and frequencies differ from each other and from that of the system consisting of quantum linear harmonic oscillators, and hence, the system consisting of classical linear harmonic oscillators describes well the thermodynamic properties of the system consisting of quantum linear harmonic oscillators and solids.

The article introduces the reader to the new thermodynamic potential of classical thermodynamics, called the J-potential. For the case of a homogeneous system, it vanishes, but it perfectly serves multiphase (heterogeneous) systems. The J-potential is especially important for the thermodynamics of capillary systems in colloidal science. The J-potential simplifies the derivation of the Neumann and Young equations, and has found application in the thermodynamics of thin films and the theory of strength of materials. In this work, for example, it was used to study the dependence of the chemical potential of a substance of a small bubble on the bubble size.

The work carried out first-principles calculations within the framework of density functional theory to study the structural stability of the CsSnI₃ compound and the influence of phase transitions on their electronic and optical properties. Using the GGA and SCAN functionals, the relaxed structures of the CsSnI₃ phases were obtained and their geometric characteristics were assessed. Using the Phonopy code based on VASP, calculations of phonon and thermodynamic properties were performed, and the temperatures of phase transitions of CsSnI₃ were determined. The temperature dependences of the thermodynamic parameters α-, β-, γ- and δ-phases of CsSnI₃ were analyzed. The trends in free energy, entropy, enthalpy, heat of formation energy and heat capacity were justified in terms of the pattern of changes in the total energy of the four phases of CsSnI₃ from VASP calculations. It is shown that at 0 K the non-perovskite structure of the CsSnI₃ compound (δ-CsSnI₃) is the most stable (followed by γ-CsSnI₃), and the tetragonal phase (β) is quite unstable, having the highest energy among the perovskite phases. It was revealed that at temperatures above 450 K the tetragonal phase becomes stable, and when the temperature drops, it transforms into the cubic phase (α-CsSnI₃). The phase transition between the β and γ phase of perovskite occurs in the range of 300-320 K, and at 320 K a black-yellow transformation of CsSnI₃ occurs in which the cubic phase (black perovskite) undergoes a phase transition to a non-perovskite conformation (yellow phase). The presence of temperature phase transitions between two orthorhombic phases of CsSnI₃ at 360 K was discovered, although direct transitions of the α⟷γ and γ⟷δ types have not yet been reported in any experiment, except for γ→δ transitions under the influence of moisture. Based on well-relaxed structures (from the SCAN calculations), the band gap widths for four CsSnI₃ phases were calculated and compared with experimental measurements. Electronic properties and Fermi level shifts as a result of phase transformations of CsSnI₃ were assessed using the HSE06 functional and machine learning prediction. The values of the complex dielectric constant and the refractive index of all phases of the CsSnI₃ were determined.

This work discussed the advantages of reducing copper in molten copper slag with low S content. FactSage calculated the distribution of copper at equilibrium under different sulfur content. The effect of sulfur content on copper recovery under different oxygen partial pressures was pointed out. The effect of sulfur content on copper recovery in the actual reduction process was explored through experimental research. Under the condition of low sulfur, the Recovery of copper and the stability of the experiment have an ideal results.

With the increased use of laterite nickel ore, the impact of high Al2O3 slag on blast furnace smelting has gradually increased. In this paper, the effects of slag basicity and Al2O3 content on slag viscosity and enthalpy change under constant temperature conditions was investigated. The changes in slag structure were analyzed by activation energy and Fourier Transform Infrared (FT-IR) spectroscopy. The relationship between slag components and slag temperature and viscosity when slag heat is reduced was investigated. The results showed that the viscosity first slightly decreased and then significantly increased with increasing basicity at constant temperature. With the addition of Al2O3 content, the viscosity of the slag increases. The activation energy increases with increasing slag basicity and Al2O3. With increasing basicity, the [SiO4]4- tetrahedral unit trough depth becomes shallow, the [AlO4]5- asymmetric stretching band migrates to lower wave numbers, and the slag structure depolymerizes. With the increase of Al2O3 content, the trough of [SiO4]4- tetrahedra deepens and the center of the symmetric stretching band moves to a higher wave number. The [AlO4]5- asymmetric stretching band becomes obvious, indicating the complexity of the slag structure. When the heat decreases, the slag temperature increases as the basicity increases, and the slag thermal stability is better at the basicity of 0.95-1.05. As the Al2O3 content increases, the thermal stability of the slag becomes worse.

In this paper we use the additive thermodynamic formalism to obtain new bounds of the Hausdorff and box-counting dimension of certain non conformal hyperbolic repellers defined by piecewise smooth expanding maps on a $d$-dimensional smooth manifold $M$.

olten salt reactors (MSRs) utilize salts as coolant or as the fuel and coolant together with fissile isotopes dissolved in the salt. It is necessary to therefore understand the behavior of the salts to effectively design, operate, and regulate such reactors, and thus there is a need for thermodynamic models for the salt systems. Molten salts, however, are difficult to represent as they exhibit short range order that is dependent on both composition and temperature. A widely useful approach is the modified quasichemical model in the quadruplet approximation that provides for consideration of first and second nearest neighbor coordination and interactions. Its use in the CALPHAD ap-proach to system modeling requires fitting parameters using standard thermodynamic data such as phase equilibria, heat capacity, and others. Shortcoming of the model is its inability to directly vary coordination numbers with composition or temperature. Another issue is the difficulty in fitting model parameters using regression methods without already having very good initial values. The proposed paper will discuss these issues and note some practical methods for the effective genera-tion of useful models.

Thermodynamics of protein-ligand interactions seems to be associated to a narrow range of Gibbs Free Energy. As a consequence, a linear enthalpy-entropy relationship showing an apparent Enthalpy-Entropy compensation (EEC) is frequently observed associated to the study of protein-ligand interactions. This EEC affects negatively the design and discovery of new and more efficient drugs capable of binding protein-targets with a higher affinity. Originally attributed to experimental errors, compensation between H and TS values is a real observable fact, although its molecular origin has remained obscure and controversial. Herein we show the results of a data search of G values of 2558 protein-ligand interactions and 3025 “in vivo” ligand concentrations from the Protein Data Bank bind Database and the Metabolome Data Base (2020). These results, together with the mechano-statistical interpretation of the thermodynamic properties leads to the conclusion that the EEC has no basis in statistical thermodynamics. It can be plausibly explained as a consequence of the narrow range of G associated to protein-ligand interactions. The Gaussian distribution of the G values matches very well with that of ligands. These results suggest the hypothesis that the set of G values for the protein-ligand interactions is the result of the evolution of proteins. The conformation versatility of present proteins and the exchange of thousands (even millions) of minute amounts of energy with the environment may have functioned as a homeostatic mechanism to make G of proteins adaptive to changes in availability of ligands, and therefore achieve the maximum regulatory capacity of the protein function. Finally, a plausible strategy to avoid the EEC is suggested.

Nonequilibrium work switching simulations and Jarzynski’s equation are a reliable method to compute free energy differences, ΔAlow→high, between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecular mechanical (QM/MM) description of a system of interest. Despite the inherent parallelism, the computational cost of this approach can quickly get very high. This is particularly true for systems where the core region, the part of the system to be described at different levels of theory, is embedded in an environment, such as explicit solvent water. We find that even for relatively simple solute–water systems, switching lengths of at least 5 ps are necessary to compute ΔAlow→high reliably. In this study, we investigate two approaches towards an affordable protocol, with emphasis on keeping the switching length well below 5 ps. Inserting a hybrid charge intermediate state with modified partial charges which resembles the charge distribution of the desired high level makes it possible to obtain reliable calculations with 2 ps switches. Attempts using step-wise linear switching paths, on the other hand, did not lead to improvement, i.e., faster convergence for all systems. To understand these findings, we analyzed the solutes’ properties as a function of partial charges used, the number of waters in direct contact with the solute, and studied the time needed for water molecules to reorient themselves upon a change in the solute’s charge distribution.

Mutation in the ethionamide (ETH) activating enzyme, EthA, is the main factor determining resistance to this drug, used to treat TB patients infected with MDR and XDR Mycobacterium tuberculosis isolates. Many mutations in EthA of ETH resistant (ETH-R) isolates have been described but their roles in resistance remain uncharacterized, partly because structural studies on the enzyme are lacking. Thus, we took a two-tier approach to evaluate two mutations (Y50C and T453I) found in ETH-R clinical isolates. First, we used a combination of comparative modeling, molecular docking, and molecular dynamics to build an EthA model in complex with ETH that has hallmark features of structurally characterized homologs. Second, we used free energy computational calculations for the reliable prediction of relative free energies between the wild type and mutant enzymes. The ΔΔG values for Y50C and T453I mutant enzymes in complex with FADH₂-NADP-ETH were 3.34 (+/−0.55) and 8.11 (+/−0.51) kcal/mol, respectively, compared to the wild type complex. The positive ΔΔG values indicate that the wild type complex is more stable than the mutants, with the T453I complex being the least stable. These are the first results shedding light on the molecular basis of ETH resistance, namely reduced complex stability of mutant EthA.

The physics of the human brain has two components – basic physics common to all mammals and the physics of thinking inherent only in man. The development of the mental component of the structural and functional organization of the brain in phylogeny was associated with the chiral factor of the external environment, and in ontogenesis - with the social factor. The sensitivity of the brain to these factors was based on the single-connected nature of its aqueous basis, the mechanism of electromagnetic induction, and the features of the thermodynamics of the brain in a state of night sleep. In order to unify the description of the mechanism of electromagnetic processes in the brain, the concept of a quasiphoton has been introduced, combining all forms of excitation of electronic and molecular-cellular structures of the brain. Equivalent schemes of vibrational contours of neural network elements and macrostructures of the brain are proposed. Estimates of the kinetic parameters (activation energy, velocity) of the physical processes underlying the energy-information exchange of the brain with the external environment are made. Mechanisms of operative (physical) and permanent (chemical) memory of the brain, including a model of nonlocal quantum correlations, are discussed.

Custom copper smelters, dependent on purchased concentrates, face increasing economic pressures amid falling treatment and refining fees. With declining availability of high-grade, low-impurity concentrates, copper demand is expected to surge to support the transition to renewable energy. This study, based on recent observations of Chinese custom smelters, examines their strategies to address the challenge of purchasing concentrates at record-low treatment and refining charges. By investing in slag flotation technology, smelters can enhance copper, gold and silver recoveries. Through blending of high-grade and low-grade concentrates they can capitalize on the gap between the recoverable and payable metals, which is often referred to as “free metals”, while also benefiting from by-products, mainly sulfuric acid. While this approach offers economic opportunities, it introduces operational complexities. To mitigate these, laboratory testing combined with advanced digital predictive tools based on thermodynamics is crucial. This study demonstrates the use of thermodynamic models supported by experimental work for analyzing furnace operations. FactSage® software and a custom database are employed to define the operating window of two common flowsheets: 1) Flash Smelting + Flash Converting and 2) Bottom-Blown Smelting + Bottom Blowing Converting.

As interest in renewable fuels grows, biomass has gained increasing attention for its potential applications. Understanding the kinetic and thermodynamic parameters of biomass pyrolysis and combustion are crucial for optimizing its valorization. In this study, TGA was employed to examine bamboo powder's pyrolysis and combustion behaviors under different temperature ramps in nitrogen and air environments. The TG and DTG curves reveal that bamboo pyrolysis occurs in three distinct stages: drying, devolatilization, and carbonization. Similarly, combustion also proceeds through three stages: drying, devolatilization, and char combustion. Notable differences in the temperature ranges of the key stages were observed between pyrolysis and combustion. Moreover, kinetic parameters were evaluated using the KAS, FWO, and STR model-free approaches. The findings indicate that, the activation energy during the oxidative devolatilization stage of combustion are notably lower compared to those during pyrolysis devolatilization. The disparity in activation energy is even more pronounced in the third stage. Thermodynamic analysis shows that the pyrolysis and combustion of bamboo are endothermic and non-spontaneous. It can be stably converted into value-added energy through pyrolysis or combustion process. This study provides essential data to aid in designing and scaling up the thermochemical conversion processes for bamboo.

This paper mainly used database technology, machine learning, thermodynamic calculation, experimental verification, etc., on integrated computational materials engineering. The interaction between different alloying elements and the strengthening effect of precipitated phases are investigated mainly for martensitic ageing steels. Modelling and parameter optimization were performed by machine learning, and the highest prediction accuracy was 98.58%. Investigated the influence of composition fluctuation on performance and correlation tests to analyze the influence of elements from multiple perspectives. Furthermore, screen out the three-component composition process parameters with composition and performance with high contrast. Thermodynamic calculations studied the effect of alloying element content on the nano-precipitation phase, Laves phase, and austenite in the material. The heat treatment process parameters of the new steel grade were also developed based on the phase diagram. A new type of martensitic ageing steel was prepared by selected vacuum arc melting. The sample with the highest overall mechanical properties had a yield strength of 1887 MPa, a tensile strength of 1907 MPa, and a hardness of 58 HRC. The sample with the highest plasticity had an elongation of 7.8%. The machine learning process for the accelerated design of new ultra-high tensile steels was found to be generalizable and reliable.

Solar assisted hybrid cooling systems are promising for the energy saving of refrigeration systems. In most cases, the solar thermal gain is only able to power the heat-driven process of facilities in part of the working period. Therefore, the reduction of compressor power strongly depends upon the duration of heat-driven processes, which has not been addressed properly. Motivated by such knowledge gap, the thermodynamic understanding of solar assisted hybrid cooling systems is deepened through considering the duration in heat-driven processes. Three absorption-compression integrated cooling cycles were taken as examples. It is found that optimal parameters, e.g., inter-stage pressure and temperature, corresponding to various performance indicators trend to be identical, as the duration of heat-driven processes is taken into account. Furthermore, the optimal parameter for different working conditions was obtained. It is displayed that the dimensionless optimal intermediate temperature of layout with the cascade condensation process varies slightly, e.g., 4%, for different conditions. Moreover, the fall of compressor power in entire working periods is nearly independent upon the intermediate temperature. The paper is favorable for the efficient design and operation of solar assisted hybrid cooling systems.

A thermodynamic analysis of population dynamics and of sustainability provides rigor to many important issues. In this work, the “system Society” is analysed in connection with the “system Environment” using an exergy metric, and the method includes an internalization of the Externalities (Capital, Labour, Environmental effects) conducted on the basis of a “system+ environment” balance. In this perspective, this study investigates the Late Pleistocene extinction of the Homo Neandertalensis, which took place in a geologically short time and in the presence of a competing species, the Homo Sapiens. The case in study is not trivial, and its choice not casual: in those times, the only factor that could lead to an advantage of one group over the other was their respective resource use intensity. A specific indicator, the Exergy Footprint, is here applied to measure the total amount of primary resources required to produce a certain (material or immaterial) commodity, including the resources needed for the physical survival of the individuals. On the basis of the available data, the results show that the EF of the Neandertal was higher than that of the Sapiens, and that, both species sharing the same ecological niche in a time of dwindling resources, the less frugal was also more fragile in an evolutionary sense.

The transition to cleaner energy sources, particularly in hard-to-abate industrial sectors, often requires gradual integration of new technologies. Hydrogen, crucial for decarbonization, is explored as a fuel in blended combustions. Blending or replacing fuels impacts combustion stability and heat transfer rates due to differing densities. An extensive literature review examines blended combustion, focusing on hydrogen-methane mixtures. While industrial burners claim to accommodate up to 20% hydrogen, theoretical support is lacking. A novel thermodynamic analysis methodology is introduced, evaluating methane-hydrogen combustion using the Wobbe index. Findings highlight practical limitations beyond 25% hydrogen volume, necessitating a shift to "totally hydrogen" combustion. Blended combustion can be proposed as a medium-term strategy, acknowledging hydrogen's limited penetration. Higher percentages require burner and infrastructure redesign.

In order to study the adsorption process and adsorption characteristics of shale oil at the macro scale, the isothermal adsorption experiments of illite and kerogen on heptadecane (oil phase) solution were carried out by infrared spectrophotometry and gas chromatography-mass spectrometry. The reaction mechanism of alkane solution concentration and temperature in the adsorption process was investigated. The adsorption characteristics of heptadecane on the surface and pores of illite and kerogen were elucidated by adsorption isotherm model and adsorption thermodynamic model. The results show that: The concentration of alkane solution contributes to the adsorption of illite and kerogen. As the concentration of the solution continues to increase, the adsorption rate gradually slows down. However, the temperature hardly affects the adsorption rate. At 25℃, 50℃ and 60℃, the adsorption process of illite on alkane solution is more consistent with Langmuir model and Freundlich model, respectively. The difference is that Langmuir model is suitable for describing the whole adsorption process of kerogen on alkane solution. 3) The adsorption process of illite and kerogen to heptadecane solution is an endothermic reaction. Heating helps to accelerate the migration rate of alkanes, which is conducive to the adsorption reaction. The research results clarify the adsorption characteristics of shale oil heavy components from the macro level, and fill the research gap in the application of solid-liquid isothermal adsorption physical experiments to the adsorption and occurrence of shale oil.

The removal of metal ions by biosorption on inexpensive materials is still a challenge for environmental engineering research. In this study, marine green algae biomass (Ulva lactuca sp.) and the biochars obtained from this biomass, at 320 C (BC-320) and 550 C (BC-550), were used as biosorbents for the removal of Cu(II) ions from aqueous solution. In addition to comparing the biosorption capacities, the determination of the thermodynamic parameters allows the choice of the most suitable material for the biosorption processes. The experimental results, obtained for Cu(II) ions biosorption on each biosorbent (algae biomass (AB), BC-320 and BC-550), at three different temperatures (10, 30 and 50 C) were analyzed using Langmuir and Freundlich isotherm models, while pseudo-first order, pseudo-second order and intra-particle diffusions models were used to model the kinetic data. The biosorption of Cu(II) ions is best described by the Langmuir model and the pseudo-second kinetic model, regardless of the type of biosorbent. The maximum biosorption capacity (qmax, mg/g) depends on the temperature, but also on the type of biosorbent, and follow the order: BC-320 < AB < BC-550. Using the experimental isotherms, the thermodynamic parameters (G0, H0 and S0) for the biosorption of Cu(II) ions on each biosorbent were calculated. The analysis of the obtained values constitutes the main arguments in choosing BC-550 as the most effective biosorbent for the removal of Cu(II) ions from aqueous media.

Sorption of pure CO2 and CH4 and CO2/CH4 binary gas mixtures in amorphous glassy Poly(2,6-dimethyl-1,4-phenylene) oxide (PPO) at 35°C up to 1000 Torr is investigated. Sorption experiments were carried out using an approach that combines barometry with FTIR spectroscopy in the transmission mode to quantify the sorption of pure and mixed gases in polymers. The pressure range is chosen to prevent any variation of the glassy polymer density. The solubility within the polymer of the CO2 present in the gaseous binary mixtures is practically coincident with the solubility of pure gaseous CO2, up to a total pressure of the gaseous mixtures equal to 1000 Torr and for CO2 mole fraction of ~0.5 mol mol-1 and ~0.3 mol mol-1. The Non-Equilibrium Thermodynamics for Glassy Polymers (NET-GP) modelling approach has been applied to the Non-Random Hydrogen Bonding (NRHB) lattice fluid model to fit the solubility data of pure gases. We have assumed here that no specific interactions are occurring between the matrix and the absorbed gas. The same thermodynamic approach has been then used to predict the solubility of CO2/CH4 mixed gases in PPO resulting in a deviation lower than 9.5% from the experimental results for CO2 solubility.

Separation of polyethylene glycols (PEGs) into single homologs by reversed-phase chromatography is investigated experimentally and theoretically. The used core-shell column is shown to achieve baseline separation of PEG homologs up to molar weights of at least 5000 g/mol. A detailed study is performed elucidating the role of the operating conditions temperature, eluent composition, and degree of polymerization of the polymer. Applying Martin's rule yields a simple model for retention times that holds for a wide range of conditions. In combination with relations for column efficiency, the role of the operating conditions is discussed and separations are predicted for analytical-scale chromatography. Finally, the approach is included in an efficient process model based on discrete convolution, which is demonstrated to predict with high accuracy also advanced operating modes with arbitrary injection profiles.

The present work reports an experimental thermodynamic study of two nitrogen heterocyclic organic compounds, fenclorim and clopyralid, that have been used as herbicides. The sublimation vapor pressures of fenclorim (4,6-dichloro-2-phenylpyrimidine) and of clopyralid (3,6-dichloro-2-pyridinecarboxylic acid) were measured, at different temperatures, using a Knudsen mass-loss effusion technique. The vapor pressures of both crystalline and liquid (including supercooled liquid) phases of fenclorim were also determined using a static method based on capacitance diaphragm manometers. The experimental results enabled accurate determination of the standard molar enthalpies, entropies and Gibbs energies of sublimation for both compounds and of vaporization for fenclorim, allowing a phase diagram representation of the (p,T) results, in the neighborhood of the triple point of this compound. The temperatures and molar enthalpies of fusion of the two compounds studied were determined using differential scanning calorimetry. The standard isobaric molar heat capacities of the two crystalline compounds were determined at 298.15 K, using drop calorimetry. The gas phase thermodynamic properties of the two compounds were estimated through ab initio calculations, at the G3(MP2)//B3LYP level, and their thermodynamic stability was evaluated in the gaseous and crystalline phases, considering the calculated values of the standard Gibbs energies of formation, at 298.15 K.

In this work, the thermodynamic data basis and EOS modeling necessary to simulate the fractionation of organic liquid products (OLP), a liquid reaction product obtained by thermal catalytic cracking of palm oil at 450ºC, 1.0 atmosphere, with 10% (wt.) Na2CO3 as catalyst, in multistage countercurrent absorber/stripping columns using SC-CO2 as solvent, with Aspen-Hysys was systematically investigated. The chemical composition of OLP was used to predict the physical (), thermo-physical properties (Tb, Tc, Pc, Vc), and acentric factor () of all the compounds present in OLP by applying the group contribution methods of Marrero-Gani, Han-Peng, Marrero-Pardillo, Constantinou-Gani, Joback and Reid, and Vetere. The RK-Aspen (EOS) used as thermodynamic fluid package, applied to correlate the experimental phase equilibrium data of binary systems organic liquid products compounds (OLP)-i/CO2 available in the literature. The group contribution methods selected based on the lowest relative average deviation by computing Tb, Tc, Pc, Vc, and . For n-alkanes, the method of Marrero-Gani selected for the prediction of Tc, Pc and Vc, and that of Han-Peng for . For alkenes, the method of Marrero-Gani selected for the prediction of Tb and Tc, Marrero-Pardillo for Pc and Vc, and Han-Peng for . For unsubstituted cyclic hydrocarbons, the method of Constantinou-Gani selected for the prediction of Tb, Marrero-Gani for Tc, Joback for Pc and Vc, and the undirected method of Vetere for . For substituted cyclic hydrocarbons, the method of Constantinou-Gani selected for the prediction of Tb and Pc, Marrero-Gani for Tc and Vc, and the undirected method of Vetere for . For aromatic hydrocarbon, the method of Joback selected for the prediction of Tb, Constantinou-Gani for Tc and Vc, Marrero-Gani for Pc, and the undirected method of Vetere for . The regressions show that RK-Aspen EOS was able to describe the experimental phase equilibrium data for all the binary pairs undecane-CO2, tetradecane-CO2, pentadecane-CO2, hexadecane-CO2, octadecane-CO2, palmitic acid-CO2, and oleic acid-CO2, showing average absolute deviation (AADx) between 0.8% and 1.25% for the liquid phase and (AADy) between 0.01% to 0.66% for gaseous phase.

The entropy of a system gives a powerful insight into its microscopic degrees of freedom, however standard experimental ways of measuring entropy through heat capacity are hard to apply to nanoscale systems, as they require the measurement of increasingly small amounts of heat. Two alternative entropy measurement methods have been recently proposed for nanodevices: through charge balance measurements and transport properties. We describe a self-consistent thermodynamic framework for treating few-electron nanodevices which incorporates both existing entropy measurement methods, whilst highlighting several ongoing misconceptions. We show that both methods can be described as special cases of a more general relation and prove its applicability in systems with complex microscopic dynamics – those with many excited states of various degeneracies.

The subject of this article is the dynamics of water in a soil pedostructure sample whose internal environment is subjected to a potential gradient created by the departure of water through surface evaporation. This work refers entirely to the results and conclusions of a fundamental theoretical study focused on the molecular thermodynamic equilibrium of the two aqueous phases of the soil pedostructure. The new concepts and descriptive variables of the hydro-thermodynamic equilibrium state of the soil medium, which have been established at the molecular level of the fluid phases of the pedostructure (water and air) in a previous article, are recalled here in the systemic paradigm of hydrostructural pedology. They allow access to the molecular description of water migration in the soil and go beyond the classical mono-scale description of soil water dynamics. We obtain a hydro-thermodynamic description of the soil's pedostructure at different hydro-functional scale levels including those relating to the water molecule and its atoms. The experimental results show a perfect agreement with the theory, validating at the same time the systemic approach which was the framework.

In this paper, a low-grade copper oxide ore with highly alkaline was treated. The thermodynamic model of CuO-(NH4)2SO4-NH3-H2O was established in the leaching system of tenorite (CuO) under the condition of double conservation of mass and charge. The fitting function of MATLAB and the diff and solve functions were used to calculate the optimal ammonia concentration and total copper ion concentration of tenorite under different ammonium sulfate concentrations. The effects of different ammonia-ammonium salt (ammonium sulphate, ammonium carbonate, ammonium chloride) solution on copper leaching rate were investigated. Results show that under the conditions of ammonia concentration of 1.2 mol/L, ammonia-ammonium ratio of 2:1 and liquid-solid ratio of 3:1, the copper leaching rate from the ammonium sulphate and ammonium chloride solution reaches 70%, slightly higher than that of ammonium carbonate. Therefore, ammonia ammonium sulfate system is selected to leach low-grade copper oxide due to its lower corrosion to the equipment than the chlorination system.

We present a numerical study in which large-scale bulk simulations of self-assembled DNA constructs have been carried out with a realistic coarse-grained model. The investigation aims at obtaining a precise, albeit numerically demanding, estimate of the free energy for such systems. We then, in turn, use these accurate results to validate a recently proposed theoretical approach that builds on a liquid-state theory, the Wertheim theory, to compute the phase diagram of all-DNA fluids. This hybrid theoretical/numerical approach, based on the lowest order virial expansion and a nearest-neighbor DNA model, can provide, in an undemanding way, a thermodynamic description of DNA associating fluids that is in semi-quantitative agreement with experiments. We show that the predictions of such scheme are as accurate as the ones obtained with more sophisticated methods. We also demonstrate the flexibility of the approach by incorporating non-trivial additional contributions that go beyond the nearest-neighbor model to compute the DNA hybridization free energy.

This paper delves into the comprehensive analysis and investigation of thermodynamic enhancement and exergy optimization of turbofan engines through the integration of fuzzy logic and newest meta-heuristic optimizers, like the Artificial Bee Colony (ABC) and Particle Swarm Optimization (PSO). In contemporary engineering practices, exergy analysis stands out as a crucial and indispensable tool utilized by numerous engineers and researchers in the design, operation, and performance evaluation of energy systems. Its multifaceted advantages include the precise determination of location, types, and quantification of exergy losses and production. By augmenting exergy efficiency while concurrently curbing exergy destruction, substantial enhancements in engine performance and cost reduction can be achieved. The study focuses on the CF6-80A and CFM56 turbofan engines, scrutinizing individual components such as the fan, low-pressure compressor, high-pressure compressor, combustion chamber, high-pressure turbine, and low-pressure turbine. Key parameters for engine evaluation encompass exergy efficiency, recovery potential, relative exergy destruction, fuel depletion rate, and inefficiency. To conduct a rigorous exergy analysis, engine modeling is imperative, particularly during the cruise phase, which predominantly characterizes engine operation. Subsequently, exergy analysis is executed in accordance with established thermodynamic principles, leveraging equations governing mass conservation, energy conservation, and exergy conservation for each engine component. Further optimization of exergy destruction is achieved through the application of meta-heuristic optimizers and fuzzy logic, facilitating informed decision-making processes.

Compressed carbon dioxide energy storage (CCES) offers several benefits over other existing energy storage systems, including ease of liquefaction, high energy storage density, and environmental friendliness. As a result, the research progress, economic and technological feasibility, and system operation of the CCES system are all discussed in depth in this study. The system evaluation method is summarized and the compressed carbon dioxide storage is analyzed, and the performance optimization direction of the compressed carbon dioxide energy storage technology is discussed. When the overall performance of a transcritical CCES system, a supercritical CCES system and a liquid CCES system are compared, it is discovered that the supercritical CCES system has better thermodynamic characteristics and a simpler system configuration, making it suitable for large-scale development and use. The goal of the CCES system's future development is to create a design with an optimum compression and expansion ratio, a more precise analysis and system model, and multi-field coupling. This review's discussion serves as a guide for the best design and use of the CCES system.

Entropy generation, formulated by combining the first and second laws of thermodynamics with an appropriate thermodynamic potential, emerges as the difference between a phenomenological entropy function and a reversible entropy function. The phenomenological entropy function is evaluated over an irreversible path through thermodynamic state space via real time measurements of thermodynamic states. The reversible entropy function is calculated along an ideal reversible path through the same state space. Entropy generation models for various classes of systems—thermal, externally loaded, internally reactive, open and closed––are developed via selection of suitable thermodynamic potentials. Here we simplify thermodynamic principles to specify convenient and consistently accurate system governing equations and characterization models. The formulations introduce a new and universal Phenomenological Entropy Generation (PEG) theorem. The systems and methods presented––and demonstrated on grease degradation, battery charging and discharging, metal fatigue and pump flow––can be used for design, analysis, and support of diagnostic monitoring and optimization.

In this paper the thermodynamic and reactivity study of light alcohol fuels was prepared, based on experimental and numerical results. We also tested the influence of water addition on fundamental properties of the combustion reactivity dynamics in closed vessels, like the maximum explosion pressure, maximum rate of pressure rise and the explosion delay time of alcohol-air mixtures. Substances that we investigated were: methanol, ethanol, n-propanol and iso-propanol. All experiments were conducted at initial conditions of 323.15 K and 1 bar in a 20 dm3 closed testing vessel. We investigated the reactivity and thermodynamic properties during the combustion of liquid fuel-air mixtures with equivalence ratios between 0.3-0.7 as well as some admixtures with water, to observe water mitigation effects. All light alcohols samples were prepared at the same initial conditions on a volumetric basis by mixing the pure components. The volumetric water content of the admixtures was varied from 10 to 60 vol%. The aim of water addition was to investigate the influence of thermodynamic properties of light alcohols and to find out to which extent a water addition may accomplish mitigation of combustion dynamics and thermodynamic reactivity.

Addressing the impacts of climate change requires, first of all, understanding the mechanisms driving changes, especially at regional scale. In particular, policymakers and other stakeholders need physically robust climate change information to drive societal responses to a changing climate. In this study, we analyse the late 21st century precipitation projections (2071-2100) over the Congo Basin under Representative Concentration Pathway (RCP) 8.5, from the Rossby Centre Regional Climate Model (RCM) RCA4. In particular, we examine the impact of the RCM formulation (reduction of turbulent mixing) on future projections, by comparing the results of the modified version (RCA4-v4) with those of the standard version (RCA4-v1) used in CORDEX (Coordinated Regional climate Downscaling EXperiment). The two RCM versions are driven by two global climate models participating in the Coupled Model Intercomparison Project phase 5 (CMIP5). Results show that seasonal precipitation is largely affected by modifications in the atmospheric column moisture convergence or divergence, in turn, associated with dynamic and thermodynamic effects. Projected decreased precipitation in the dry seasons is associated with an increased moisture divergence, driven by dynamic effects (changes in circulation). Precipitation is projected to overall increase in the wet seasons, related to both dynamic and thermodynamic effects, but with larger thermodynamic contribution (changes in specific humidity). By comparing the two model versions, we found that the formulation strongly influences precipitation projections as well as the boundary conditions (driving GCM). This result could be very informative in view to ensure models fitness for the purpose of future projections for decision-makers.

The processes of hydrogen reduction of silicon and germanium chlorides under the conditions of radio-frequency (40.68 MHz) counteracted arc discharge stabilized between two rod electrodes were investigated. The main gas-phase and solid products of plasma-chemical transformations were determined. Thermodynamic analysis of SiCl4 + H2 and GeCl4 + H2 systems was carried out. It is shown that under the implemented experimental conditions, equilibrium components of the products are established. The detected spectra of chemical activity were studied, which gave reason to assume that the molecular mechanism of the hydrogen reduction process is the main one. The impurity composition of gas-phase and solid reaction products was investigated. The possibility of single-stage production of high-purity Si and Ge mainly in the form of compact ingots, as well as high-purity chlorosilanes and trichlorogermane, was shown.

The cavitation behavior of cryogenic liquids in the field of cryogenic engineering is distinct, showcasing fundamental differences from the cavitation behavior observed in ambient temperature water. Cavitation occurrence imposes severe limitations on the operational stability of cryogenic media transportation equipment, leading to safety concerns and increased manufacturing costs. Investigating the spatiotemporal characteristics of cavitation in cryogenic fluids holds significant value for both academia and engineering. The complexity of cavitation in cryogenic fluids primarily manifests through the coupled effects of thermodynamics, vortices, and bubbles during the cavitation process. In order to further explore the coupling mechanism, numerical simulations employing the Delayed Detached Eddy Simulation (DDES) turbulence model and Sauer-Schnerr cavitation model are conducted to validate the accuracy of the numerical calculations using the Hord experiment hydrofoil as a benchmark. Subsequently, the unsteady cavitation flow of liquid nitrogen around the NACA 0015 hydrofoil is simulated by the same numerical calculation method. The results indicate that the simulated results best coincide with experimental results when the bubble number density in the Sauer-Schnerr cavitation model reaches 108. The upstream development of the re-entrant jet under the driving force of inverse pressure gradient is the fundamental reason for the detachment of the primary cavitation zone. Under the same inflow cavitation number, the thermodynamic effect significantly inhibits the generation of bubbles and changes the range of the inverse pressure gradient, thus affecting the separation behavior of the primary cavitation zone.

Biomass gasification acquired great interest over the past decades as an effective and trustable technology to produce energy and fuels with net-zero carbon emissions. Moreover, using biomass waste as feedstock enables to recycle organic wastes and to fit the circular economy goals thus reducing the environmental impacts of waste management. Even if many studies have been already carried on, this kind of process must still be investigated and optimized with the final aim to develop industrial plants for different applications, from the hydrogen production to net-negative emission strategies. Modeling and developing of process simulations became an important tool to investigate the chemical and physical behavior of the plant, allowing to make a first raw optimization of the process and to define heat and material balances of the plant as well as to define optimal geometrical parameters with cost and time effective approaches. The present review paper focuses on the main literature models developed until now to describe biomass gasification process, and in particular on kinetic models, thermodynamic models, and computational fluid dynamic models. The aim of this study is to point out the strengths and the weakness of those models, comparing them and indicating in which situation is better to use an approach instead of another. Moreover, theoretical shortcut models and software simulations, not explicitly addressed by prior reviews, are taken into account. For researchers and designers this review provides a detailed methodology characterization as a guide to develop innovative study or project.

Ecological ternary cements (ECP) were perpared with powders of phosphogypsum (PG), fly ash (FA) and portland cement (PC). The evolution mechanism of the hydration product structure was characterized through macro and micro experiments.The thermodynamic characteristics of solid phase, solid solution phase and aqueous solution in process of hydration about phosphogypsum-fly ash-cement ternary cementitious system were studied based on the Gibbs-free-energy C-S-H thermodynamic model and GEM-Selektor software, and compared with experimental results. The results show that in the hydration reaction the thermodynamic interaction between mineral single-phase and hydration products plays an important role in the spatio-temporal distribution of ions in the cementitious system. The values of CaO、SiO2Hand H2Ohyd gradually increased with the increase of Ca/Si ratio, while the values of CaOext and H2OOH showed a positive proportional relationship, and the values of SiO2H and SiO2 showed an inverse proportional relationship. GEM-Selektor is accurate in the simulation calculation of the total amount of AFt and AFm mineral phases which quantitatively analysis the correlation between C-S-H gels formation and C3S with complex decomposition ion groups.

The esterification of propylene glycol methanol (PM) and acetic acid (AA) is an important reaction for the production of propylene glycol methyl ether acetate (PMA). Herein, we used macroporous ion exchange resin Amberlyst-35 as a catalyst to explore the effects of reaction conditions on the reaction rate and equilibrium yield of PMA. Under the optimized conditions of reaction temperature of 353 K, initial reactant PM/AA molar ratio of 1:3, and catalyst loading of 10 wt%, PMA equilibrium yield reached 78%, which is the highest equilibrium yield so far. The reaction equilibrium constants and activity coefficients were estimated to obtain reaction thermodynamic properties, indicating the exothermicity of the reaction. Furthermore, Pseudo-homogeneous (PH), Eley-Rideal (ER), and Langmuir-Hinshelwood-Hogen-Watson (LHHW) kinetic models were fitted based on experimental reaction kinetic data. The results demonstrate that the LHHW model is the most consistent with experimental data, indicating surface reaction controlled process and exhibiting an apparent activation energy of 62.0 kJ/mol. This work represents a valuable example of calculating the reaction thermodynamic and kinetics, which are particularly essential for promising industrial reactor design.

We study the work fluctuations in ergotropic heat engines, namely two-strokes quantum Otto engines where the work stroke is designed to extract the ergotropy (the maximum amount of work by a cyclic unitary evolution) from a couple of quantum systems at canonical equilibrium at two different temperatures, whereas the heat stroke thermalizes back the systems to their respective reservoirs. We provide an exaustive study for the case of two qutrits whose energy levels are equally spaced at two different frequencies by deriving the complete work statistics. By varying the values of temperatures and frequencies, only three kinds of optimal unitary strokes are found: the swap operator U1, an idle swap U2 (where one of the qutrits is regarded as an effective qubit), and a non trivial permutation of energy eigenstates U3, which indeed corresponds to the composition of the two previous unitaries, namely U3 = U2U1. While U1 and U2 are Hermitian (and hence involutions), U3 is not. This point has an impact on the thermodynamic uncertainty relations (TURs) which bound the signal-to-noise ratio of the extracted work in terms of the entropy production. In fact, we show that all TURs derived from a strong detailed fluctuation theorem are violated by the transformation U3.

Abstract: The spectral and dynamic properties of 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO)

Thermodynamic cycles are not only the core concepts of thermal science, but also key approaches to energy conversion and utilization. So far, power cycles and refrigeration cycles have been the only two general classes of thermodynamic cycles. While diverse types of systems have been developed to perform thermodynamic cycles, no new general classes of thermodynamic cycles have been proposed. Based on the basic principles of thermodynamics, here we propose and analyze a new general class of thermodynamic cycles named class 1 heating cycles (HC-1s). Two basic forms of HC-1s are obtained by connecting six essential thermodynamic processes in the proper order and forming a thermodynamic cycle. HC-1s present the simplest and most general approach to utilizing the temperature difference between a high-temperature heat source and a medium-temperature heat sink to achieve efficient medium-temperature heating and/or low-temperature cooling. HC-1s fill the gaps that have existed since the origin of thermal science, and they will play significant roles in energy conservation and emission reduction.

Lanthanides and actinides are emerging contaminants, but little is known about their uptake and distribution by plants and their interactions in the rhizosphere. To better understand the fate of these metals in plants, we assessed the bioassociation of 2, 20 and 200 µM Eu(III) by five hydroponically grown crops endemic to Europe. The metal’s concentration and its speciation was monitored by inductively coupled plasma mass spectrometry and laser spectroscopy, whereas root exudation was investigated by chromatographic methods. It has been shown, that Eu(III) bioassociation is a two-stage process, involving rapid biosorption followed by accumulation in root tissue and distribution to the stem and leaves. Within 96 h of exposure time, the plant induces a change of Eu(III) speciation in the liquid medium, from a predominant Eu(III) aquo species, as calculated by thermodynamic modelling, to a species with longer luminescence lifetime. Root exudates such as citric, malic, and fumaric acid were identified in the cultivation medium and affect Eu(III) speciation in solution, as was shown by a change in the thermodynamic model. These results contribute to a comprehensive understanding of the fate of lanthanides in the biosphere and provide a basis for further investigations with the chemical analogues Cm(III) and Am(III).

The increased demand for resources and energy that is developing with rising global consumption represents a key challenge for our generation. Biogas production can contribute to sustainable energy production and closing nutrient cycles using organic residues or as part of a utilization cascade in the case of energy crops. Compared to hydrogen (H2), biogas with a high methane (CH4) content can be fed into the gas grid without restrictions. For this purpose, the CH4 content of the biogas must be increased from 52 to 60 % after anaerobic digestion to more than 96 %. In this study, biological hydrogen methanation (BHM) in trickling-bed reactors (TBR) is used to upgrade biogas. Design of experiments (DoE) is used to determine the optimal process parameters. The performance of the reactors is stable under all given conditions, reaching a “low” gas grid quality of over 90 %. The highest CH4 content of 95.626 ± 0.563 % is achieved at 55 °C and 4 bar, with a methane formation rate (MFR) of 5.111 ± 0.167 m³/(m³·d). The process performance is highly dependent on the H2:CO2 ratio in the educts, which should be as close as possible to the stochiometric ratio of 4. In conclusion, BHM is a viable approach to upgrade biogas to biomethane quality and can contribute to a sustainable energy grid.

There is little doubt that life's origin followed from the known physical and chemical laws of Nature. The most general scientific framework incorporating the laws of Nature and applicable to most known processes to good approximation, is that of thermodynamics and its extensions to treat out-of-equilibrium phenomena. The event of the origin of life should therefore also be amenable to such an analysis. In this paper, I describe the non-equilibrium thermodynamic foundations of the origin of life for the non-expert. This ``Thermodynamic Dissipation Theory for the Origin of Life'' is founded on Classical Irreversible Thermodynamic theory developed by Lars Onsager, Ilya Prigogine, and coworkers.

The material flow dynamic and velocity distribution on the melted domain surface play a crucial role on the joint quality and formation of welding defects. In this study, authors investigated the effects of the low and high currents of plasma arc welding on the material flow and thermodynamics of molten pool and its relationship to the welding defects. The high-speed video camera (HSVC) was used to observe the convection of the melted domain and welded-joint appearance. Furthermore, to consider the Marangoni force activation, the temperature on the melted domain was measured by a thermal HSVC. The results revealed that the velocity distribution on the weld surface was higher than that inside the molten weld pool due to the difference of the massive density between the air and the steel. Moreover, in the case of low welding current (80A) the convection speed of molten was faster than that of the high welding current case (160A) owing to the difference of main driving forces direction and strength, which leading to undercut and humping defects on the weld surface and excessive convex (burn-through) defect at the bottom weld side, respectively. The medium welding current (120A) had two convection patterns with the main flow in backward direction, which resulted in better welding quality without defect. The interaction between the shear force and Marangoni force played a solid state on the convection and heat transportation processes in the plasma arc welding process.

In this paper, an improved system to efficiently utilize the low-temperature waste heat (WHUS) from the flue gas of coal-fired power plants is proposed based on heat cascade. The essence of the proposed system is that the waste heat of exhausted flue gas is not only used to preheat air for assisting coal combustion as usual but also to heat up feedwater and the low-pressure steam extraction. Preheated by both the exhaust flue gas in the boiler island and the low-pressure steam extraction in the turbine island, thereby part of the flue gas heat in the air preheater can be saved and introduced to heat the feedwater and the high-temperature condensed water. Consequently, part of the high-pressure steam is saved for further expansion in the steam turbine, which obtains additional net power output. Based on the design data of a typical 1000 MW ultra-supercritical coal-fired power plant in China, in-depth analysis of the energy-saving characteristics of the optimized WHUS and the conventional WHUS is conducted. When the optimized WHUS is adopted in a typical 1000 MW unit, net power output increases by 19.51 MW, exergy efficiency improves to 45.46%, and net annual revenue reaches 4.741 million USD. In terms of the conventional WHUS, these aforementioned performance parameters are only 5.83 MW, 44.80% and 1.244 million USD, respectively. The research of this paper can provide a feasible energy-saving option for coal-fired power plants.

Heat pumps are recognized as a key tool in the energy transition toward a carbon-neutral society, enabling the electrification of the heating sector at least for low- and medium-temperature heat demands. In recent years, natural refrigerants have been reconsidered due to their low environmental impact: among them, CO2 is a safe option without impact on the ozone layer and low global warming potential compared to synthetic fluids. However, as a consequence of its thermophysical properties, its thermodynamic cycle is transcritical and is particularly suitable for specific end-user temperature profiles. This paper analyzes in a systematic and thorough way the most significant modifications to the reference cycle that have been proposed in the literature to improve the performance, finding how the optimum configurations change with a change in the rated operating conditions (inlet temperature and temperature glide of the heat demand, and ambient temperature). Exergy analysis explains why there is an optimal gas cooler pressure and why its trend with the average temperature is split into two distinct regions, clearly recognizable in all cycle layouts. The maximum coefficient of performance (COP) of the reference cycle varies in the 1.52–3.74 range, with a second-law efficiency of 6.436.1, for an optimal gas cooler pressure of up to 15.45MPa, depending on ambient temperature and end-user temperature profile. The most effective modification is the cycle with ejector and internal heat exchanger, which raises the COP to 1.84–4.40 (second-law efficiency 8.745.56). The presented results provide an extensive guide to understanding the behavior of a transcritical CO2 cycle and predict its performance in heat pump applications.

The research presented in the article is devoted to the study of the influence of phase compounds on the friability of the Fe-Si-Mn-Al complex alloy. The urgency of the problem lies in the development of technology for producing a non-scatterable alloy from manganese-containing ores and high-ash coals. The main goal of the work is to determine the range of alloy compositions and the resulting phases that affect the dispersibility of the alloy, which is critically important for its industrial implementation. Research methods include thermodynamic diagram analysis (TDA) using data on the standard enthalpy of formation of intermetallic compounds, as well as experimental tests in an ore-thermal electric furnace with a capacity of 200 kV*A. The results show that Fe-Si-Mn-Al complex alloys form a variety of silicide and aluminide phases, including intermetallic compounds and ternary systems, which is critical for understanding and controlling their physicochemical properties. When smelting a complex alloy, the content of leboite (Fe3Si7) in the Fe-Si-Mn-Al system plays a significant role. The development of smelting technology will be aimed at avoiding the FeSi2-Fe3Si7-F2(FeAl3Si2)-Mn11Si19 tetrahedron area. This approach to controlling the composition of a complex alloy is critical to ensuring its consistent friability properties in industrial applications. Thus, this work represents an important step in understanding the physical properties and stability of Fe-Si-Mn-Al complex alloys, which have potential for widespread use in metallurgical and other industrial applications.

Based on our recent thermodynamic formulation of the Friedmann equation, we demon- strate how the age of the universe must be approximately 14.6 billion years. This is about 800 million years older than predicted by the Λ-CDM model and therefore greatly alleviates the early galaxy formation problem.

In the century and a half since Maxwell first conjured his “finite being” which Lord Kelvin subsequently dubbed a “daemon”, researchers have explored the connections between non-equilibrium thermodynamics, entropy, and information theory. In recent years various Thermodynamic Uncertainty Relations (TURs) have been derived to inform upon the relationship between the entropy production and the precision possible in thermodynamic machines and processes. In this paper the recently derived TURs are applied to the hypothetical thermodynamic economy as described by Parker [1]. The TURs define the lower bound on the total entropy production of the economy. Changes in this entropy production rate has consequences on the stability of the economic system and plays a central role in the business cycle. This new perspective has important implications for policy makers, researchers, and other economic actors.

The heavy transition metal tantalum (Ta) offers a wide range of applications, especially in the field of electronics, e.g. Ta capacitors with a comparatively long life-time. Therefore, electronic scrap containing these components is a potentially valuable secondary source of this metal. However, the recovery of Ta, as other critical raw materials, that are lost in pyrometallurgical slags can be a challenging process. As a way of overcome this, the "engineered artificial minerals" EnAM approach is proposed by first searching for suitable host minerals and characterizing them. A favorable prerequisite is the enrichment of the desired element(s) in compounds that have particularly suitable properties for this purpose, such as morphology, crystal size, surface or magnetic properties. Subsequently, the slag system is adapted (e.g. chemism, solidification curve, cooling and holding times) to optimize this compound. This paper presents the results of mineralogical characterization of Ta-containing iron (Fe)-rich synthetic slags in reducing environment under different cooling rates, and describes and discusses the incorporation of Ta into the different compounds detected by powder X-ray diffraction (PXRD) and electron beam microanalysis (EPMA). Additionally, the speciation of Fe and Ta was accessible through X-Ray absorption near edge structure (XANES) spectroscopy. EPMA also provides a first semi-quantitative assessment of the Ta distribution in these individual compounds. According to this, depending on the cooling rate the enrichment factor is highest in tantalite/perovskite-type oxides (FexTayO6, CaxFeyTazO3) with up to 60 wt.% Ta and ‘tantalomagnetite’ (FeII(FeIII(2-5/3xTax)O4) with a maximum of ~ 30 wt.% Ta (only fast cooling). This is followed by a perovskite-like silicon containing oxide (XYO3) with 12-15 wt.-% Ta (only slow cooling), and a hedenbergite-like compound (XYZ2O6) with varying content of 0.3 - 7 wt.-%. The Ta-concentration in pure Fe, Fe(1-x)O, hercynitic spinel and hematite is negligible. Since a larger fraction of potentially amorphous hedenbergitic matrix is formed at faster cooling, in this case the main Ta is enriched in this compound despite the significantly lower Ta content.

In the FCC conversion of heavy petroleum fractions as atmospheric residues, the main challenge for refiners to achieve the quantity and quality of various commercial products depends essentially on the catalyst used in the process. A deep characterization of the catalyst at different steps of the process (fresh, regenerated, and spent catalyst) was investigated to study the catalyst's behavior including the physicochemical evolution, the deactivation factor, and kinetic-thermodynamic parameters. All samples have been characterized by various spectroscopy methods such as N2 adsorption-desorption, UV-visible spectroscopy, Raman spectroscopy, LECO carbon analysis, Scanning electron microscopy (SEM), X-ray diffraction (XRD), X‐ray fluorescence (XRF), nuclear magnetic resonance spectroscopy (NMR13C) analysis, and Thermogravimetric analysis. The results of N2 adsorption-desorption, UV-vis, Raman, LECO carbon, and SEM images showed that the main causes of catalyst deactivation and coking were the deposition of carbon species that covered the active sites and clogged the pores, and the attrition factor due to thermal conditions and poisonous metals. The XRD and XRF results showed the catalyst’s physicochemical evolution during the process and the different interlinks between catalyst and feedstock (Nickel, Vanadium, Sulfur, and Iron) elements which should be responsible for the coking and catalyst attrition factor. It has been found that, in addition to the temperature, the residence time of the catalyst in the process also has an influence on catalyst structure transformation. NMR13C analysis revealed that polyaromatic hydrocarbon is the main component in the deposited coke of the spent catalyst. Thermogravimetric analysis showed that the order of catalyst mass loss was fresh > regenerated > spent catalyst due to the progressive losses of the hydroxyl bonds (OH) and the structure change along the catalyst thermal treatment. Moreover, the kinetic and thermodynamic parameters showed that all zones are non-spontaneous endothermic reactions.

The present study examines the relationship between thermal and configurational entropy in two resistors in parallel and in series. The objective is to introduce entropy in electric circuits analysis by considering the impact of system geometry on energy conversion in the circuit. Thermal en-tropy is derived from thermodynamics, whereas configurational entropy is derived from network modelling. It is observed that the relationship between thermal entropy and configurational en-tropy varies depending on the configuration of the resistors. In parallel resistors, thermal entropy decreases with configurational entropy, while in series resistors, the opposite is true. The impli-cations of the maximum power transfer theorem and constructal law are discussed. The entropy generation for resistors at different temperatures was evaluated, and it was found that the con-sideration of resistor configurational entropy change was necessary for consistency. Furthermore, for the sake of generalization, a similar behavior was observed in time-dependent circuits, either for resistor-capacitor circuits or circuits involving degradation.

A comprehensive study (monitoring, thermodynamic modeling) of natural and anthropogenically polluted waters of the Lovozero Massif has been carried out. A thermodynamic study of the weathering of the Lovozero Massif within the “water-rock-atmosphere” system at a temperature of 5°C showed that the elements contained in the rocks of the studied massif influence the formation of the chemical composition of natural waters. It has been established that an increase in the degree of “water-rock” interaction leads to an increase in the concentrations of F, Cl, SО42-, HCO3- in the solution. This affects the mobility of lanthanum, cerium and other elements due to the formation of complex compounds with them. The relatively high content of fluorine, phosphorus, HCO3- (weak and medium acids) in the solution promotes the dissolution of silicates while Si, Al, P are released into the solution. Monitoring of water from a flooded mine in which there is an increase in the degree of interaction of water with rock showed higher pH values for the concentrations of Na, HCO3-, F-, P, Al, Si, V, U, La, Ce. The conclusions are relevant in the context of groundwater extraction for drinking water supply purposes. The obtained information is useful to evaluated the health of the population of the region under study.

Ad- and desorption forces move water in living xylem/wood from the root to the leaf thermodynamically. The doctrine of plant water transport, the so-called cohesion- or cohesion-tension theory, postulates however that the process is physically based on a hydraulic fluid flow with negative pressure in water conducting tubes originating from the leaves. Lower pressure (suction) driven volume flow is physically a branch of mechanics. Moisture absorbed from the soil via the root is thought to be pulled up the stem by the leaves in continuous and tensioned threads of water. It is assumed that the hydraulic Hagen/Poiseuille flow law, derived for tubes, applies in the xylem. In a textbook of botany you can find the opinion: "Just as the pipes of a water pipe supply necessary water to each household, leaf nerves supply water and nutrient salts to each individual cell.” (Translated from German). Many plant physiologists consider this hydraulic principle to be correct, but it does not remain unchallenged. Doubts are repeatedly expressed. The question arises: How does water transport actually take place? It is shown how the diffusive/adsorption transport principle works. The partial dehydration (desorption) of the plant, driven by the diffusive process of transpiration, forms a combined concentration and adsorption-site gradient for water in the xylem matrix. Especially with open stomata the lowest moisture concentration and the highest number of adsorption-sites for water (sites with free van der Waals forces), can be found in the mesophyll cell walls at the liquid/vapor boundary in the leaf. The water taken up by the root moves spontaneously in the direction of this boundary and can thus partially or completely compensate for the existing concentration- and adsorption-site- differences for water. Thus, a thermodynamic overlapping diffusive/adsorptive movement of moisture along the stationary xylem/wood takes place. After the introduction and a review of some controversies with cohesion theory, the physiology of the processes associated with long-distance water displacement is mentioned below. A thermodynamic adsorption hypothesis of the natural water transport in plants, based on known facts, is presented.

The article presents the results of cyanide leaching of gold-containing concentrate using the trichlorocyanuric acid (TCCA) oxidizer. Gold-containing concentrate obtained from a gold tailings sample from a gold recovery factory (GRF) in one of the deposits of Kazakhstan that was not previously studied for concentrability. According to X-ray phase analysis and energy dispersive spectrometry (DSM) data, the main compounds in the tailings sample under study are: pyrite FeS2, quartz SiO2, calcite CaCO3, albite NaAlSi3O8, muscovite KAl2Si3AlO10(OH)8, dolomite CaMg(CO3)2, and oxidized iron compounds. Microscopic studies have established the presence of gold grains in free form, ranging in size from 0.9-10.2 mkm Au-ultrafine and fine gold. Obtaining a gold-containg concentrate with a gold content of 15.95 g / t is possible according to the enrichment scheme, which includes centrifugal separation, classification according to the fineness class -0.05 mm, additional grinding of hydrocyclone sands to a fineness of 90.0-95.0% of the class finer than 0.050 mm, and control centrifugal separation. Since pyrite in technogenic raw materials is the main gold-containing mineral, this paper presents studies on the oxidizability of pyrite with the TCCA oxidizer. The results of studies on the oxidation of pyrite using the TCCA oxidizer show that the products of its hydrolysis oxidize pyrite with the formation of various iron compounds on its surface. Pretreatment of gold-containing concentrate with oxidizer TCCA for 3 hours before the cyanidation process (20 hours) allows to increase the recovery of gold in the solution by 5.8 %.

Binary mixtures of surfactants build a binary mixed micelle in which the ratio of surfactants usually differs from the initial ratio of surfactants in their binary mixture. The thermodynamic stabilization of the binary mixed micellar pseudophase about the hypothetical ideal state (intermolecular interactions between the different particles and the conformational states of the particles are identical to those of monocomponent states) is described by the molar excess Gibbs free energy (gE). The dependence of gE on the molar fraction of surfactant i (xi) from the binary mixed micelle can be described by a symmetric function (symmetry is described to the line parallel to the y-axis and passes through xi = 0.5) or by an asymmetric function. Theoretical analysis (canonical partition function, conformational analysis) examines how the presence of different polar functional groups, some of which are sterically shielded from the steroid skeleton of bile salt (surfactant), affect the symmetry of the function gE of the binary mixed micelle of the cholic acid anion (bile salt) and classical cationic surfactant (hydrophobic tail and polar head). Suppose the steroid skeleton of the bile salt contains non-sterically shielded polar groups (or the temperature is relatively high). In that case, gE is a symmetric function. At the same time, if the steroid skeleton also contains sterically shielded polar groups, then the gE function is asymmetric.

Considering the significance of thermodynamic cycles in the global energy system, it is necessary to develop new general classes of thermodynamic cycles to relieve current energy and environmental problems. Inspired by the relationship between power cycles and refrigeration cycles, we realize that general classes of thermodynamic cycles should occur in pairs with opposite functions. Here we reverse class 1 heating cycles to obtain another new general class of thermodynamic cycles named class 2 heating cycles (HC-2s). HC-2s have two basic forms, and each contains six thermodynamic processes. HC-2s present the simplest and most general approach to utilizing the temperature difference between a medium-temperature heat source and a low-temperature heat sink to achieve efficient high-temperature heating. HC-2s fill the gaps that have existed since the origin of thermal science, and they will play significant roles in the global sustainable energy system.

Although different assessments and evaluations of Dual-Miller cycle performed, specified output power and thermal performance associated with engine determined. Besides, multi objective optimization of thermal efficiency, Ecological Coefficient of performance ( ) and Ecological function ( ) by the mean of NSGA-II technique and thermodynamic analysis performed. The Pareto optimal frontier obtaining the best optimum solution is chosen by fuzzy Bellman-Zadeh, LINMAP, and TOPSIS decision-making techniques. Based on the results, performances of dual-Miller cycles and their optimization are improved.

A study of Bianchi Type I cosmological model is undertaken in the framework of creation of particles. To accommodate the creation of new particles, the universe is regarded as an Open thermodynamical system. The energy conservation equation is modified with the incorporation of a creation pressure in the energy momentum tensor. Exact solutions of the field equations are obtained (i) for a particular choice of the particle creation function and (ii) by considering the deceleration parameter to be constant. In the first model the behavior of the solution at late times is investigated. The physical aspects of the model have also been discussed. In the case of the second model we have restricted our analysis to the power law behaviour for the average scale factor. This leads to a particular form for the particle creation function. The behavior of the solution is investigated and the physical aspects of the model have also been discussed for the matter dominated era.

In this work we study the recently developed parametrized partition function formulation and show how we can infer the thermodynamic properties of fermions based on numerical simulation of bosons and distinguishable particles at various temperatures. In particular, we show that in the three dimensional space defined by energy, temperature and the parameter characterizing parametrized partition function, we can map the energies of bosons and distinguishable particles to fermionic energies through constant-energy contours. We apply this idea to both noninteracting and interacting Fermi systems and show it is possible to infer the fermionic energies at all temperatures, thus providing a practical and efficient approach to obtain thermodynamic properties of large fermion systems with numerical simulation. As an example, we present energies for up to 50 noninteracting fermions and up to 20 interacting fermions at all temperatures and show good agreement with the analytical result for noninteracting case.

Attempts to find and quantify the supposed low entropy of organisms and its preservation are revised. Absolute entropy of the mixed components of non-living biomass (around -1.6 x 103 J K-1 L-1) is the reference to which other entropy decreases would be ascribed to life. Compartmentation of metabolites and departure from the equilibrium of metabolic reactions account for 1 and 40-50 J K-1 L-1, respectively, decreases of entropy and, though small, are distinctive features of living tissues. DNA and proteins do not supply significant decreases of thermodynamic entropy, but their low informational entropy is relevant for life and its evolution. No other living feature contributes significantly to the low entropy associated to life. The photosynthetic conversion of radiant energy to biomass energy accounts for the most of entropy (2.8 x 105 J K-1 carbon kg-1) produced by living beings. The comparative very low entropy produced in other processes (around 4.8 x102 J K-1 L-1 day-1 in human body) must be rapidly exported outside as heat to preserve the low entropy decreases due to compartmentation and non-equilibrium metabolism. Enzymes and genes are described whose control minimize the rate of production of entropy and could explain selective pressures in biological evolution and the rapid proliferation of cancer cells.

The first objective of this paper is to investigate the scaling behavior of liquid-vapor phase transition in FCC and BCC metals starting from the zero-temperature four-parameter formula for cohesive energy. The effective potentials between the atoms in the solid are determined using lattice inversion techniques as a function of scaling variables in the above formula. These potentials are split into repulsive and attractive parts as per the Weeks-Chandler-Anderson prescription, and used in the coupling-parameter expansion for solving the Ornstein-Zernike equation supplemented with an accurate closure. Thermodynamic quantities obtained via the correlation functions are used to obtain critical point parameters and liquid-vapor phase diagrams. Their dependence on the scaling variables in the cohesive energy formula are also determined. Equally important second objective of the paper is to revisit coupling parameter expansion for solving the Ornstein-Zernike equation. The Newton-Armijo non-linear solver and Krylov-space based linear solvers are employed in this regard. These methods generate a robust algorithm that can be used to span the entire fluid region, except very low temperatures. Accuracy of the method is established by comparing the phase diagrams with those obtained via computer simulation. Avoidance of the 'no-solution-region' of Ornstein-Zernike equation in coupling-parameter expansion is also discussed. Details of the method and the complete algorithm provided here would make this technique more accessible to researchers investigating thermodynamic properties of one component fluids.

The Thermodynamic Formalism provides a rigorous mathematical framework to study quantitative and qualitative aspects of dynamical systems. At its core there is a variational principle and corresponding, in its simplest form, to the Maximum Entropy principle, used as a statistical inference procedure to represent, by specific probability measures (Gibbs measures), the collective behaviour of complex systems. This framework has found applications in different domains of scienThe Thermodynamic Formalism provides a rigorous mathematical framework to study quantitative and qualitative aspects of dynamical systems. At its core there is a variational principle and corresponding, in its simplest form, to the Maximum Entropy principle, used as a statistical inference procedure to represent, by specific probability measures (Gibbs measures), the collective behaviour of complex systems. This framework has found applications in different domains of science, in particular, has been fruitful and influential in neurosciences. In this article, we review how the Thermodynamic Formalism can be exploited in the field of theoretical neuroscience, as a conceptual and operational tool, to link the dynamics of interacting neurons and the statistics of action potentials from either experimental data or mathematical models. We comment on perspectives and open problems in theoretical neuroscience that could be addressed within this formalism.ce, in particular, has been fruitful and influential in neurosciences. In this article, we review how the Thermodynamic Formalism can be exploited in the field of theoretical neuroscience, as a conceptual and operational tool, to link the dynamics of interacting neurons and the statistics of action potentials from either experimental data or mathematical models. We comment on perspectives and open problems in theoretical neuroscience that could be addressed within this formalism.

Combining modern thermodynamics theory branches, including finite time thermodynamics or entropy generation minimization, constructal theory and entransy theory, with metallurgical process engineering, this paper provides a new exploration on generalized thermodynamic optimization theory for iron and steel production processes. The theoretical core is to thermodynamically optimize performances of elemental packages, working procedure modules, functional subsystems, and whole process of iron and steel production processes with real finite-resource and/or finite-size constraints with various irreversibilities toward saving energy, decreasing consumption, reducing emission and increasing yield, and to achieve the comprehensive coordination among the material flow, energy flow and environment of the hierarchical process systems. A series of application cases of the theory are reviewed. It can provide a new angle of view for the iron and steel production processes from thermodynamics, and can also provide some guidelines for other process industries.

SARS-CoV-2 belongs to the group of RNA viruses with a pronounced tendency to mutate. Omicron BA.2.75 is a subvariant believed to be able to suppress the currently dominant BA.5. Omicron BA.2.75 is characterized by a greater infectivity compared to earlier Omicron variants. However, Gibbs energy of biosynthesis of virus particles is slightly less negative compared to those of other variants. Thus, the multiplication rate of Omicron BA.2.75 is lower than that of other variants. This leads to slower accumulation of newly formed virions and less damage to host cells, indicating evolution of SARS-CoV-2 towards decreasing pathogenicity.

A predictive approach to the phase behavior of four-component poly-mer-water-surfactant-electrolyte systems is formulated, by viewing the four-component system as a binary polymer-pseudosolvent system, with the pseudosolvent representing water, surfactant, and the electrolyte. The phase stability of this binary system is examined using the framework of the lattice fluid model of Sanchez and Lacombe. In the lattice fluid model, a pure component is represented by three equation of state parameters, the hard-core volume of a lattice site ( ), the number of lattice sites occupied by the component (r) and its characteristic energy ( ). We in-troduce the extra thermodynamic postulate that r and for the pseudosolvent are the same as for water and all surfactant-electrolyte composition dependent characteristics of the pseudosolvent can be represented solely through its characteristic energy parameter. The key implication of the postulate is that the phase behavior of polymer-pseudosolvent systems will be identical for all pseudosolvents with equal values of the characteristic energy, despite their varying real compo-sitions. Based on the pseudosolvent model, illustrative phase diagrams have been computed for several four-component systems containing alkyl sulfonate/sulfate surfactants, electrolytes and anionic or nonionic polymers. The pseudosolvent model is shown to describe all important trends in experimentally observed phase behavior, pertaining to polymer and surfactant molecular characteristics. Most importantly, the pseudosolvent model allows one to construct a priori phase diagrams for any polymer-surfactant-electrolyte system, knowing just one experimental com-position data for a system at the phase boundary, using available thermodynamic data on sur-factants and electrolytes and without requiring any information on the polymer.

This paper describes a novel concept of producing energy efficient ”Maroon enriched natural gas “ and then Pink hydrogen” from any hydrocarbon base. The key idea is the extraction of hydrogen from water in addition to that from the hydrocarbon in an optimal fashion. This has the benefit of higher water vapor to CO2 exhaust ratio than conventional carbonaceous fuels when generating energy via combustion, a prudent step in achieving Netzero goals in a shorter time, and creating energy independence in most places.. The process of production makes concentrated CO₂ available for use and or sequestration. The process also maximizes use of renewable electricity in hydrogen generation, and maximizes use of existing infrastructure, with a minimum capital cost by energy recycle in the process. The process design applies sound thermodynamic principles which evolved during the nineteenth century, and mimics the geochemical processes going on in some of the natural 'colorless hydrogen'.

The objective of this paper is to investigate the convergence of coupling-parameter expansion-based solutions to Ornstein-Zernike equation in liquid state theory. The analytically solved Baxter's adhesive hard sphere model is analyzed first using coupling-parameter expansion. It is found that the expansion provides accurate approximations to solutions - including the liquid-vapor phase diagram - in most parts of the phase plane. However, it fails to converge in the region where the model has only complex solutions. Similar analysis and results are, then, obtained using analytical solutions within the mean spherical approximation for the hard-core Yukawa potential. Next, convergence of the expansion is analyzed for the Lennard-Jonnes potential using an accurate density-dependent bridge function in the closure relation. Numerical results are presented which show convergence of correlation functions, compressibility versus density profiles, etc., in the single as well as two phase regions. Computed liquid-vapor phase diagrams, using two independent schemes employing the converged profiles, compare excellently with simulation data. Results obtained for the generalized Lennard-Jonnes potential, with varying repulsive exponent, also compare well with simulation data. All these results together establish the coupling-parameter expansion as a practical tool for studying single component fluid phases modeled via general pair-potentials.

A theory for the micelle formation of nonionic head-tail amphiphiles (detergents) in aqueous solutions is derived based on the traditional molecular thermodynamic modeling approach and a variant of Flory-Huggins theory that goes beyond lattice models. The theory is used to analyze experimental values for the critical micelle concentration of n-alkyl-ß-D-maltosides within a mass action model. To correlate those parts of the micellization free energy, that depend on the transfer of hydrophobic molecule parts into the aqueous phase, with molecular surfaces, known data for the solubility of alkanes in water are reanalyzed. The correct surface tension to be used in connection with the solvent excluded surface of the alky tail is 30 mN/m. This value is smaller than the measured surface tension of a macroscopic alkane-water interface, because the transfer free energy contains a contribution from the incorporation of the alkane or alkyl chain into water representing the change in free volume of the aqueous phase. Flory-Huggins theory works well, if one takes into account the difference in liberation free energy between micelles and monomers, which can be described in terms of the aggregation number as well as the thermal deBroglie wavelength and the free volume of the detergent monomer.

The binding of actinide ions (Am(III) and U(VI)) in aqueous solutions by hybrid silica-hyperbranched poly(ethylene imine) nanoparticles (NP) and xerogels (XG) has been studied by means of batch experiments at different pH values (4, 7 and 9) under ambient atmospheric conditions. Both materials present relatively high removal efficiency at pH 4 and pH 7 (> 70%) for Am(III) and U(VI). The lower removal efficiency for the nanoparticles is basically associated with the compact structure of the nanoparticles and the lower permeability and access to active amine groups compared to xerogels, and the negative charge of the radionuclide species formed under alkaline conditions (e.g. UO2(CO3)34- and Am(CO3)2-). Generally, the adsorption process is relatively slow due to the very low radionuclide concentrations used in the study and is basically governed by the actinide diffusion from the aqueous phase to the solid surface. On the other hand, the adsorption is favored with increasing temperature assuming that the reaction is endothermic and entropy-driven, which is associated with increasing randomness at the solid-liquid interphase upon actinide adsorption. To the best of our knowledge, this is the first study on hybrid silica-hyperbranched poly(ethylene imine) nanoparticle and xerogel materials used as adsorbents for americium and uranium at ultra-trace levels. Compared to other adsorbent materials used for binding americium and uranium ions, both materials show far higher binding efficiency. Xerogels could remove both actinides even from seawater by almost 90%, whereas nanoparticles could remove uranium by 80% and americium by 70%. The above, along with their simple derivatization to increase the selectivity towards a specific radionuclide and their easy processing to be included in separation technologies, could make these materials attractive candidates for the treatment of radionuclide/actinide contaminated water.

Theories on life’s origin generally acknowledge the advantage of a semi-permeable vesicle (protocell) for enhancing the chemical reaction-diffusion processes involved in abiogenesis. However, more and more evidence indicates that the origin of life concerned the photo-chemical dissipative structuring of the fundamental molecules under UV-C light. In this paper, we analyze the Mie UV scattering properties of such a vesicle made from long chain fatty acids. We find that the vesicle could have provided early life with a shield from the faint, but dangerous, hard UV-C ionizing light (180-210 nm) that probably bathed Earth’s surface from before the origin of life and until perhaps 1,500 million years after, until the formation of a protective ozone layer as a result of the evolution of oxygenic photosynthesis.

Systems biology has been established for more than a decade in the post-genomic era. With the help of the computational and mathematical tools, systems biology reconstitutes the entire scenario of the cell, tissue and even organism from the pieces data generated in the past decades. However, the modern biology is mainly focusing on the structure and function of the biomolecule, cell, tissue or organ, which are far from the essence of the life because of missing thermodynamic information. It is doubtable that the current systems biology-based omics is no-how to fully understand the dynamic courses of the structure, function and information in life. For this reason, we promote a novel concept of aquamoleculomics, in which the biological structure and function as well as thermodynamic characteristics and bioinformation of the aquamolecule complexes are included in this theoretical model of systems biology. Water is mother of life, matter and matrix of organism. Indeed, the fundamental roles of H₂O molecules in biological processes might be dramatically underestimated. Extremely speaking, H₂O networks in the living system might be engaged in all the biological processes including building all the biological structures, the residential places of the motherhood molecules as the honeycombs of honeybees.

It has been theorized that black holes are surrounded by firewalls, although there is not universal agreement concerning this. We first review basic concepts pertaining to Schwarzschild black holes and Hawking radiation. Then we discuss the anticipation of Hawking radiation—albeit from non-black holes—initially by R. C. Tolman and shortly thereafter with P. Ehrenfest. We compare evaporation into a vacuum at absolute zero (0 K) of black holes with that of non-black holes, and show that not only black holes but also non-black holes evaporate within a finite time. The times required for evaporation of black holes and non-black holes are compared. Next, we show that (i) if firewalls exist, they can originate via Hawking radiation at the minimum possible ruler distance (the Planck length) beyond the Schwarzschild horizon, where it has not suffered any gravitational redshift, or, alternatively, suffered maximal gravitational blueshift and (ii) the firewall temperature is on the order of the Planck temperature, independently of the mass and hence also of the Schwarzschild radius of a Schwarzschild black hole. We then explain the exponential nature of the gravitational frequency shift as a function of the gravitational potential. Next, we consider the firewall-mass problem, and provide an at least prima facie tentative resolution thereto based on: (i) the mass of a firewall being canceled by the negative gravitational mass = (negative gravitational energy)/c² accompanying its formation, (ii) the unchanged observations of a distant observer upon formation of a firewall, and (iii) Birkhoff's Theorem (actually first discovered by Jørg Tofte Jebsen). We then consider one aspect of thermodynamics in gravitational fields, showing that equilibrium relativistic gravitational temperature gradients cannot be exploited to violate the Second Law of Thermodynamics.

Experiments to measure a single molecule/particle, i.e. an individual molecule/particle, at room temperature or under physiological conditions without immobilization, for example on a surface, or without significant hydrodynamic flow have so far failed. This failure has given impetus to the underlying theory of Brownian molecular motion towards its stochastics due to diffusion. Quantifying the thermodynamic jitter of molecules/particles inspires many and forms the theoretical basis of single-molecule/single-particle biophysics and biochemistry. For the first time, our simulation results for a live cell (cytoplasm) show that the tracks of individual single molecules are localized in Brownian motion, while there is fanning out in fractal diffusion (anomalous diffusion).

Experiments to measure a single molecule/particle, i.e. an individual molecule/particle, at room temperature or under physiological conditions without immobilization, for example on a surface, or without significant hydrodynamic flow have so far failed. This failure has given impetus to the underlying theory of Brownian molecular motion towards its stochastics due to diffusion. Quantifying the thermodynamic jitter of molecules/particles inspires many and forms the theoretical basis of single-molecule/single-particle biophysics and biochemistry. For the first time, our simulation results for a live cell (cytoplasm) show that the tracks of individual single molecules are localized in Brownian motion, while there is fanning out in fractal diffusion (anomalous diffusion).

A simple line of reasoning, based on the most fundamental concepts of thermodynamics, yields some intriguing results for a better understanding of the processes occurring in the observable Universe. Gravitational mass must be continuously generated within an expanding thermodynamic system for this system to remain closed. The Second Law is a direct consequence of this production of mass. Simple expressions for the entropy and temperature of the Universe were obtained and the results agree well with observable values. Furthermore, it is demonstrated that the conservation laws within the Universe are independent of its energy density. Based on the solution for the quantum state of the Universe, it is conjectured that the Second Law is incomplete and must be complemented to a conservation law, which takes into account the growth of the amount of information within the Universe. Once the Second Law is complemented to a conservation law, the importance of mass generation within the Universe becomes well pronounced – not only gravitational effects play the role of an organising force, but also the amount of mass within the Universe defines both the amount of information within the Universe and the level of the Universe’s complexity.

As a complementary and alternative medicine in the western countries for decades, traditional Chinese medicine (TCM) has been used for more than 2000 years in China. Because of the characteristics of the philosophical style and the unknown mechanism of action, TCM sometimes has been biasedly described as "fraught with pseudoscience". From the scientific basis of the systems biology, here we promoted a novel medical model called the entropic systems medicine which could be applied to scientize TCM in future. In entropic systems medicine, TCM and Western modern biomedicine target the different variables of the entropic system. For instance, while Western modern biomedicine directly targets the phenotypes and its SOCs of macrostates, TCM differently targets the microstates, entropy and entropic force to generate SOTFs gradually causing the differentiated syndromes to be slowly rearranged. The prerequisites to modernize TCM are the entropic systems biology having been well established so that the variables could be precisely monitored and mathematically calculated.