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Preprint ARTICLE | doi:10.20944/preprints202305.2244.v1

Silica Fume Enhances the Mechanical Strength of Alkali-Activated Slag/Fly Ash Pastes Subjected to Elevated Temperatures

Weidong Dai, Yachao Wang

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: alkali-activated; silica fume; elevated temperatures; slag; fly ash

Online: 31 May 2023 (12:10:38 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.2016.v1

Vibronic and Cationic Features of 2-Fluorobenzonitrile and 3-Fluorobenzonitrile Studied by REMPI and MATI Spectroscopy and Franck-Condon Simulations

Shuxian Li, Yan Zhao, Yuechun Jiao, Jianming Zhao, Changyong Li, Suotang Jia

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: fluorobenzonitrile; vibronic spectroscopy; cationic spectroscopy; MATI; Franck-Condon simulation

Online: 29 May 2023 (13:41:56 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.1850.v1

Thermodynamic and Thermal Analyze of N,N-Dimethylformamide + 1-Butanol Mixture Properties Based on Density, Sound Velocity and Heat Capacity Data

Magdalena Tyczyńska, Aleksandra Dentkiewicz, Małgorzata Jóźwiak

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: N,N-dimethylformamid+1-butanol mixture; density; sound velocity; molar heat capacity; excess functions

Online: 26 May 2023 (04:54:35 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.1085.v1

N-Doped Carbon Nanoparticles As Antibacterial Agents: The Role of the Chemical Composition on the Antibacterial Activity

David Lopez-Diaz, María Dolores Merchán, Pilar Pérez, Maria Mercedes Velázquez

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: N-doped graphene carbon nanoparticles; antibacterial ability; Escherichia coli

Online: 16 May 2023 (04:53:48 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.1057.v1

Efficient Electro-oxidation of 2-propanol at Platinum and Gold-modified Palladium Nanocatalysts

Kareem Ayman, Yaser M Asal, Ahmad M. Mohammad, Islam M. Al-Akraa

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Fuel cells; 2-Propanol electro-oxidation; Pd; Poisoning; Electrocatalyst

Online: 15 May 2023 (15:32:44 CEST)

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Preprint REVIEW | doi:10.20944/preprints202305.0414.v1

Recent Progress on Ligand Protected Metal Nanoclusters in Photocatalysis

Meegle S Mathew, Greeshma Krishnan, Amita Aanne Mathews, Kevin Sunil, Leo Mathew, Rodolphe Antoine, Sabu Thomas

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Photocatalysis; Metal Nanocluster; CO2 Reduction Reaction; Hydrogen Evolution Reaction; photodegradation; Solar cell

Online: 6 May 2023 (10:25:00 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.0349.v1

Vapor Composition and Vaporization Thermodynamics of 1-Ethyl-3-Methylimidazolium Hexafluorophosphate Ionic Liquid

Anatoliy M. Dunaev, Vladimir B. Motalov, Mihail A. Korobov, Dmitrii Govorov, Victor V. Aleksandriiskii, Lev S. Kudin

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: ionic liquids; imidazolium; hexafluorophosphate; Knudsen effusion mass spectrometry; quantum chemical calculations; thermodynamics; evaporation, decomposition, vapor pressure

Online: 5 May 2023 (10:25:12 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.0228.v1

Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer’s and Parkinson’s diseases

Eduardo Gabriel Guzman-Lopez, Miguel Reina, Luis Felipe Hernandez-Ayala, Annia Galano

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: rational design; antioxidants; electron transfer; hydrogen transfer; neuroprotection; AChE; COMT; MAOB

Online: 4 May 2023 (08:13:16 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202305.0137.v1

Optical Window to Polarity of Electrolyte Solutions

Omar O'Mari, Valentine I. Vullev

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Stokes’ shift; dipole; absorption; fluorescence; refractometry

Online: 3 May 2023 (10:49:45 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.1179.v1

Phenylalanine Losses in Neutralization Dialysis: Modelling and Experiment

Anton Kozmai, Mikhail Porozhnyy, Violetta Gil, Lasaad Dammak

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: ion-exchange membrane; neutralization dialysis; modelling; phenylalanine losses; amino acid; demineralization

Online: 28 April 2023 (11:37:33 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.1066.v1

Unveiling the Intimate Mechanism of the Crocin Antioxidant Properties by Radiolytic Analysis and Molecular Simulations

Sarah Al Gharib, Pierre Archirel, Daniel Adjei, Jacqueline Belloni, Mehran Mostafavi

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: crocin; antioxidant properties; pulse radiolysis; gamma radiolysis; molecular simulation; mechanism.

Online: 27 April 2023 (09:55:53 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0894.v1

Investigation of Excited State Intramolecular Proton Transfer and Structural Dynamics in Bis-benzimidazole Derivative (BBM) Using Femtosecond Stimulated Raman Spectroscopy

Junhan Xie, Ziyu Wang, Ruixue Zhu, Jiaming Jiang, Tsu-Chien Weng, Yi Ren, Shuhua Han, Yifan Huang, Weimin Liu

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: excited state intramolecular proton transfer; structural dynamics; transient absorption; femtosecond fluorescence up-conversion; femtosecond stimulated Raman spectroscopy

Online: 25 April 2023 (07:10:11 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0878.v1

Aqueous Binary Mixtures of Stearic Acid and Its Hydroxylated Counterpart 12-Hydroxystearic Acid: Cascade of Morphological Transitions at Room Temperature

MAEVA FERREIRA ALMEIDA, Daniel DUDZINSKI, Catherine AMIEL, Jean-Michel GUIGNER, Sylvain PREVOST, Clémence LE COEUR, Fabrice COUSIN

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: hydroxystearic acid; stearic acid; self-assembly; mixtures; Small Angle Neutron Scattering

Online: 25 April 2023 (03:55:21 CEST)

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We describe the behavior of mixtures of stearic acid (SA) and its hydroxylated counterpart 12-hydroxystearic acid (12-HSA) in aqueous mixtures at room temperature, as function of the 12-HSA/(fatty acid) mole ratio R. The morphologies of the self-assembled aggregates are obtained by a multi-structural approach that combines confocal and cryo-TEM microscopies with Small-Angle Neutron Scattering (SANS) and Wide-Angle X-Rays Scattering (WAXS) measurements, coupled with rheology measurements. Fatty acids are solubilized by an excess of ethanolamine counterions, so that their heads are negatively charged. The behavior is driven by the competition between mixing entropy and enthalpic effects. A clear trend towards partitioning between the two types of fatty acids is observed, presumably driven by the favorable formation of a H-bond network between hydroxyl OH function on the 12th carbon. For all R, the self-assembled structures are locally lamellar, with bilayers composed of crystallized and strongly interdigitated fatty acids. At high R, multi-lamellar tubes are formed, similarly as for pure aqueous solutions of 12-HSA. The doping by a low amount of SA molecules only slightly modify the dimensions of the tubes (radius and length), and slightly decreases the bilayers rigidity. The solutions have a gel-like behavior originating from entanglements between tubes and show a yield stress. At intermediate R, a partial local partitioning occurs between the two types of fatty acids. The tubes coexist in solution with helical ribbons. The two structures possibly merge to form very long snaky objects with straight and curved parts. The rigidity of the bilayers and the rheological behavior of the solutions are very similar to those of the high R case. At low R, local partitioning also occurs, and the architecture of the self-assemblies associates the two morphologies of the pure fatty acids systems, respectively 2-D planar bilayers for SA and the tubes describe above for the 12-HSA molecules: they are facetted objects with planar domains enriched in SA molecules, capped with curved domains enriched in 12-HSA molecules. The rigidity of the bilayers is strongly increased, as well their storage modulus, compared to systems with larger R. The solutions remain however viscous fluids in this regime of low R.

Preprint ARTICLE | doi:10.20944/preprints202304.0504.v1

Quantum Dynamic Approach of B₂N^(∓,0)and N₂B^(∓,0)Clusters Study: A Symmetry Breaking due to the JAHN-TELLER Effect

Majid Monajjemi, Fatemeh Mollaamin

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Boron nitride; B2N(∓,0); N2B(∓,0); JAHN-TELLER; Symmetry Breaking.

Online: 18 April 2023 (08:20:45 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0215.v1

Deriving the Arrhenius Equation and the Pre-Exponential Factor

Rupeng Dou

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Arrhenius Equation; Boltzmann distribution; Pre-exponential factor; Collision theory

Online: 11 April 2023 (08:51:32 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0196.v1

Spectroscopic Study of the Interaction of Reactive Dyes with Polymeric Cationic Modifiers of Cotton

Konstantinos Papapetros, Labrini Sygellou, Charalampos Anastasopoulos, Konstantinos Andrikopoulos, Georgios Bokias, George A Voyiatzis

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: cotton; reactive dyes; cationization; polymeric modifier; salt-free dyeing; electrostatic interactions; covalent bonding

Online: 11 April 2023 (05:15:11 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0131.v1

The Phase Diagram of the API Benzocaine and Its Highly Persistent, Metastable Crystalline Polymorphs

Ivo B. Rietveld, Hiroshi Akiba, Osamu Yamamuro, María Del Barrio, René Céolin, Josep Lluís Tamarit

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: active pharmaceutical ingredient; phase behaviour; pressure-temperature phase diagram; thermodynamics; crystal structure; thermal expansion; adiabatic calorimetry

Online: 10 April 2023 (02:51:15 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202302.0498.v1

Enhanced Solid-State Fluorescence of Flavin Derivatives by In-Corporation in the Metal-Organic Frameworks MIL-53(Al) and MOF-5

Dietrich Püschel, Simon Hédé, Ivan Maisuls, Simon-Patrick Höfert, Dennis Woschko, Ralf Kühnemuth, Suren Felekyan, Claus A. M. Seidel, Constantin Czekelius, Oliver Weingart, Cristian A. Strassert, Christoph Janiak

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: flavins; 10‐methyl‐isoalloxazine; metal-organic framework (MOF); MIL-53; MOF-5; fluorescence; flavin@MOF; solid solution

Online: 28 February 2023 (03:06:40 CET)

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The flavin derivatives 10‐methyl‐isoalloxazine (MIA) and 6-fluoro-10-methyl-isoalloxazine (6F-MIA) were encapsulated in two alternative metal-organic frameworks, (MOFs) MIL53(Al) and MOF5, using a post-synthetic, diffusion-based incorporation into microcrystalline MIL-53 powders and an in-situ approach during the MOF-5 synthesis. The flavin@MOF composites were analyzed by powder X-ray diffractometry (PXRD), N2-sorption studies and time-resolved fluorescence spectroscopy and microscopy. The maximum amount of flavin dye incorporation is 3.9 wt% for MIA@MIL-53(Al) and 1.5 wt% for 6F-MIA@MIL-53(Al), 0.85 wt% for MIA@MOF-5 and 27.6 wt% for 6F-MIA@MOF-5. The emission wavelengths of all flavin@MOF composites mostly correspond to the wavelengths of the flavins in solution. Time-resolved spectroscopy showed that the fluorescence lifetime of flavin@MOF of 2-4.7 ns also corresponds to those in solution but is significantly prolonged compared to the solid flavin dyes with less than 1 ns, thereby confirming the concept of "solid solutions" for dye@MOF composites. The fluorescence quantum yield (ΦF) of the flavin@MOF composites is about half of the solution but is significantly higher compared to the solid flavin dyes. Both the fluorescence lifetime and quantum yield of flavin@MOF decrease with the flavin loading in MIL-53. Theoretical calculations using plane-wave and QM/MM methods are in good correspondence with the experimental results and explain the electronic structures as well as the photoluminescence/photophysical properties of crystalline MIA and the flavin@MOF composites. In the solids flavins π-stacking interactions of the molecules lead to a charge transfer state with low oscillator strength resulting in aggregation-caused quenching (ACQ) with low lifetimes and quantum yields. In the MOF pores the flavin molecules are separated and the computed MIA@MOF structures do not find π-stacking interactions to the pore walls but only weak van-der-Waals contacts which reasons the enhanced fluorescence lifetime and quantum yield of the flavins in the composites compared to their neat solid state. The flexible MOF MIL-53(Al) was optimized essentially to the experimental large-pore form in the guest-free state with QuantumEspresso (QE) and with MIA molecules in the pores the structure contracted to close to the experimental narrow-pore form which was also confirmed by PXRD. In summary, the incorporation of flavins in MOFs yields solid-state materials with enhanced rigidity, stabilized conformation and reduced aggregations of the flavins, leading to increased fluorescence lifetime and quantum yield as controllable photo-luminescent and photo-physical properties.

Preprint ARTICLE | doi:10.20944/preprints202302.0386.v1

A Cost-Effective Immobilization Method of MBP-Fusion Proteins on Microtiter Plates Using a Gelatinized Starch-Agarose Mixture and Its Application for Convenient Protein–Protein Interaction Analysis

Yuri Emoto, Ryoya Katayama, Emi Hibino, Sho Ishihara, Natsuko Goda, Takeshi Tenno, Yoshihiro Kobashigawa, Hiroshi Morioka, Hidekazu Hiroaki

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: gelatinized starch; maltose-binding protein; microplate based assay; protein-protein interaction; dissociation constant determination

Online: 22 February 2023 (14:53:42 CET)

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Preprint ARTICLE | doi:10.20944/preprints202302.0349.v1

How Dimensionality Affects the Structural Anomaly in a Core-Softened Collo

Leandro B. Krott, José Rafael Bordin

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Confined colloids; waterlike anomalies; Molecular Dynamics simulation

Online: 21 February 2023 (03:49:27 CET)

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Preprint ARTICLE | doi:10.20944/preprints202302.0300.v1

Machine Learning to Predict the Adsorption Capacity for Microplastics

Gonzalo Astray, Antón Soria, Enrique Barreiro, Juan Carlos Mejuto, Antonio Cid-Samamed

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: microplastics; adsorption capacity; machine learning; random forest; support vector machine; artificial neural network; prediction

Online: 17 February 2023 (06:56:42 CET)

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Preprint ARTICLE | doi:10.20944/preprints202302.0291.v1

The Bioactivity of Green-Synthesized Noble Metal Nanoparticles Against Streptomycin-Resistant Bacillus Sp. Is Enhanced by Bioconjugation with Streptomycin

N. Ramasami, M. Dhayalan, M. Selvaraj, S. U. Mohammed Riyaz, Perumal Palani, Raja kumar Kanthapazham, D. Zherebtsov, J. C. Mejuto, J. Simal-Gandara, A. Cid-Samamed

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Garcinia mangostana L.; Rind Extract; Antibiotic-Resistant; Streptomycin; Bioconjugation; Hemocompatibility

Online: 17 February 2023 (02:27:53 CET)

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Preprint ARTICLE | doi:10.20944/preprints202302.0116.v1

Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study

Dongbo Zhao, Xin He, Paul W. Ayers, Shubin Liu

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: density functional theory; information theory; excited-state polarizability; ESIPT (excited-state intramolecular proton transfer)

Online: 7 February 2023 (03:18:55 CET)

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Preprint ARTICLE | doi:10.20944/preprints202302.0104.v1

Oxidation of Aldehydes used as Food Aditives by Peroxinitrite: Organoleptic/Antoixidant Properties

Clara I Olivares, Luis García-Río, Juan C. Mejuto, Inmaculada Moreno, Francisco J Poblete, Juan Tejeda

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: oxidation; aldehydes; perxoinitrite; food aditives; organoleptic properties; antioxidant properties

Online: 6 February 2023 (13:55:53 CET)

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Preprint REVIEW | doi:10.20944/preprints202301.0559.v1

Monitoring of the Direct Impact of Respiratory Diseases of Local Residents due to Exposure Distance of Smelter Air Pollution

KilYong Choi

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Pollution; Art Corporation; Polynuclear Aromatic Hydrocarbons; CFD model; SAS Enterprise Guide

Online: 30 January 2023 (13:17:11 CET)

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Preprint ARTICLE | doi:10.20944/preprints202301.0409.v1

New ICT-based Ratiometric Two-Photon Near Infrared Probe for Imaging Tyrosinase in Living Cells, Tissues and Whole Organisms

Javier Valverde-Pozo, Jose Manuel Paredes, Maria Eugenia García-Rubiño, Thomas Johann Widmann, Carmen Griñan-Lison, Silvia Lobon-Moles, Juan Antonio Marchal, Jose Maria Alvarez-Pez, Eva Maria Talavera

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Tyrosinase; NIR sensor; Two-photon excitation; Melanoma; Zebrafish; Bioimaging

Online: 23 January 2023 (10:33:39 CET)

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Preprint ARTICLE | doi:10.20944/preprints202301.0354.v1

Comparative Study of Different Ion-exchange Membrane Types in Diffusion Dialysis for the Separation of Sulfuric Acid and Nickel Sulfate

Sergey Loza, Natalia Loza, Nikita Kovalchuk, Nazar Romanyuk, Julia Loza

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: diffusion dialysis; ion-exchange membrane; diffusion permeability; sulfuric acid; nickel sulfate; water flux; osmosis; water permeability

Online: 19 January 2023 (09:22:44 CET)

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Preprint ARTICLE | doi:10.20944/preprints202301.0260.v1

Effects of Different Guests on Pyrolysis Mechanism of Α-CL-20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures

Mingming Zhou, Jing Luo, Dong Xiang

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: host-guest inclusion strategy; pyrolysis decomposition; ReaxFF-MD; reaction rate

Online: 16 January 2023 (02:17:12 CET)

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The host-guest inclusion strategy has potential to surpass the limitations of energy density and suboptimal performances of single explosives. The guest molecules can not only enhance the detonation performance of host explosives but can also enhance their stability. Therefore, the deeply analysis the role of guest influence on the pyrolysis decomposition of the host-guest explosive is necessary. The whole decomposition reaction stage of CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH was calculated by ReaxFF-MD. The incorporation of CO2, N2O and NH2OH significantly increase the energy levels of CL-20. However, different guest has little influence on the initial decomposition paths of CL-20. The Ea1 and Ea2 values of CL-20/CO2, CL-20/N2O, CL-20/NH2OH systems are higher than the CL-20/H2O system. Clearly, incorporation of CO2, N2O, NH2OH can inhibit the initial decomposition and intermediate decomposition stage of CL-20/H2O. Guest molecules get heavily involved in the reaction and influence on the reaction rate. k1 of CL-20/N2O and CL-20/NH2OH systems are significantly larger than that of CL-20/H2O at high temperatures. k1 of CL-20/CO2 system is much complex, which can be affected deeply by temperatures. k2 of CL-20/CO2, CL-20/N2O system is significantly smaller than that of CL-20/H2O at high temperatures. k2 of CL-20/NH2OH system is little difference at high temperatures. For the CL-20/CO2 system, the k3 value of CO2 is slight higher than that for CL-20/H2O, CL-20/N2O, CL-20/NH2OH systems, while the k3 values of N2 and H2O are slight smaller than that for CL-20/H2O, CL-20/N2O, CL-20/NH2OH systems. For the CL-20/N2O system, the k3 value of CO2 is slight smaller than that for CL-20/H2O, CL-20/CO2, CL-20/NH2OH systems. For the CL-20/NH2OH system, the k3 value of H2O is slight larger than that for CL-20/H2O, CL-20/CO2, CL-20/N2O systems. These mechanisms revealed that CO2, N2O and NH2OH molecules inhibit the early stages of the initial decomposition of CL-20, and play an important role for the decomposition subsequently.

Preprint ARTICLE | doi:10.20944/preprints202212.0512.v1

A pH-Controlled Intelligent Inhibitor Based on PAM Hydrogel for Steel Corrosion Protection in Wide Range pH NaCl Medium

Qing Yang, Bing Lin, Junlei Tang, Yingying Wang, Hongpeng Zheng, Hailong Zhang, Zhen Nie, Yanna Zhang

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Intelligent corrosion inhibitor; Oleate imidazoline; Polyacrylamide; pH-controlled release; L80 carbon steel.

Online: 27 December 2022 (07:49:22 CET)

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Preprint ARTICLE | doi:10.20944/preprints202212.0278.v1

Unsupervised Analysis of Small Molecule Mixtures by Wavelet-Based Super-Resolved NMR

Aritro Sinha Roy, Madhur Srivastava

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: NMR; shift spectra; wavelet packet transform; automated small molecule mixture analysis

Online: 15 December 2022 (09:00:55 CET)

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Preprint ARTICLE | doi:10.20944/preprints202212.0148.v1

Phosphineoxide-Chelated Europium(III) Nanoparticles for Ceftriaxone Detection

Rustem Ravilevich Zairov, Alexey Pavlovich Dovzhenko, Natalia Viktorovna Terekhova, Timur Aidarovich Kornev, Ying Zhou, Zeai Huang, Dmitry Anatolevich Tatarinov, Guliya Rivalevna Nizameeva, Robert Rustemovich Fayzullin, Aidar T Gubaidullin, Taliya Ilshatovna Salikhova, Francesco Enrichi, Vladimir F Mironov, Asiya Rafaelevna Mustafina

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: luminescent sensor; lanthanide-centered luminescence; bis-phosphine oxide; cephalosporins; Judd-Ofelt

Online: 8 December 2022 (08:50:40 CET)

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Preprint ARTICLE | doi:10.20944/preprints202211.0535.v1

Biomimetic Catalysts Based on Au@TiO2-MoS2-CeO2 Composites for the Production of Hydrogen by Water Splitting

Kenneth Fontánez, Diego García, Dayna Ortiz, Paola Sampayo, Luis Hernández, María Cotto, José Duconge, Francisco Díaz, Carmen Morant, Florian I. T. Petrescu, Abniel Machín, Francisco Márquez

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: hydrogen production; TiO2; gold nanoparticles; MoS2; CeO2; water splitting

Online: 29 November 2022 (04:31:47 CET)

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Preprint ARTICLE | doi:10.20944/preprints202211.0442.v1

Photochemical Degradation of the UV Filter Octyl Methoxy Cinnamate Probed via Laser Interfaced Mass Spectrometry

Natalie G. K. Wong, Maria Sereli, Cate S Anstöter, Caroline E. H. Dessent

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Sunscreens; Photodynamics; Cinnamates; Mass Spectrometry; Lasers; Photodegradation

Online: 23 November 2022 (08:31:00 CET)

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Preprint ARTICLE | doi:10.20944/preprints202211.0232.v1

Electron Tunneling in Biology: When Does it Matter?

Setare M. Sarhangi, Dmitry V. Matyushov

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Protein electron transfer; tunneling; protein dynamics; electrowetting; Stokes-shift dy-namics

Online: 14 November 2022 (02:52:47 CET)

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Preprint ARTICLE | doi:10.20944/preprints202210.0164.v1

Symmetry (Asymmetry) of the Molar Excess Gibbs Free Energy Function of The Binary Mixed Micelles of Bile Acid Anion and Classical Cationic Surfactant: Influence of Sterically Shielded and Sterically Unshielded Polar Groups of The Steroid Skeleton

Mihalj Poša

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: conformation; steroid skeleton; surfactants; mixed micelles; bile salts; regular solution theory; thermodynamic stabilization; first neighbor intermolecular interactions

Online: 12 October 2022 (07:11:07 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202210.0019.v1

On the Origin of the Common Reactivity and Properties of Heme Peroxidases: A DFT Study

Daniel R. Ramos, Paul G. Furtmüller, Christian Obinger, Ángeles Peña-Gallego, Ignacio Pérez-Juste, J. Arturo Santaballa

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: peroxidase; density functional calculations; compound I; compound II; ferryl oxygen; reduction potential.

Online: 4 October 2022 (11:00:26 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202209.0293.v1

Phase Behavior of Ion-Containing Polymers in Polar Solvents: Predictions from a Liquid-State Theory with Local Short-Range Interactions

Yanwei Wang, Qiyuan Qiu, Arailym Yedilbayeva, Diana Kairula, Liang Dai

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: charged polymers; polymer solutions; electrostatic interactions; counterion; water-soluble polymers; theory

Online: 20 September 2022 (05:12:14 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202208.0543.v1

Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Refractivity and Polarizability of Organic Molecules

Rudolf Naef, William E. Acree Jr.

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: group-additivity method; Gauss-Seidel diagonalization; refractivity; polarizability; ionic liquids; silanes; boranes

Online: 31 August 2022 (09:05:45 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202208.0433.v1

Spiropyran/Merocyanine Amphiphile in Various Solvents: A Joint Experimental–Theoretical Approach to Photophysical Properties and Self-Assembly

Vladyslav Savchenko, Nino Lomadze, Svetlana Santer, Olga Guskova

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: spiropyran/merocyanine isomerization; negative photochromism; time-resolved UV-vis measurements; molecular modeling

Online: 25 August 2022 (10:22:35 CEST)

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This joint experimental-theoretical work focuses on molecular and photophysical properties of the spiropyran-containing amphiphilic molecule in organic and aqueous solutions. Being dissolved in tested organic solvents, the system demonstrates positive photochromism, i.e. upon UV stimulus the colorless spiropyran form is transformed into colorful merocyanine isomer. However, aqueous solution of the amphiphile possesses a negative photochromism: the orange-red merocyanine form turns to be thermodynamically more stable in water, and both UV and vis stimuli lead to the partial or complete photobleaching of the solution. The explanation of this phenomenon is given on the basis of density functional theory calculations and classical modeling including thermodynamic integration. The simulations reveal that stabilization of merocyanine in water proceeds with the energy of ca. 70 kJ mol−1, and that the Helmholtz free energy of hydration of merocyanine form is 100 kJ mol−1 lower as compared to the behavior of SP isomer in water. The explanation of such a difference lies in the molecular properties of the merocyanine: after ring-opening reaction this molecule transforms into a zwitterionic form, as evidenced by the electrostatic potential plotted around the opened form. The presence of three charged groups on the periphery of a flat conjugated backbone stimulates the self-assembly of merocyanine molecules in water, ending up with the formation of elongated associates with stack-like building blocks, as shown in molecular dynamics simulations of the aqueous solution with the concentration above critical micelle concentration. Our quantitative evaluation of the hydrophilicity switching in spiropyran/merocyanine containing surfactants may prompt the search for new systems, including colloidal and polymeric ones, aiming at remote tuning of their morphology, which could give new promising shapes and patterns for the needs of modern nanotechnology.

Preprint ARTICLE | doi:10.20944/preprints202208.0049.v1

Structure and Reactivity of CoFe2O4(001)surfaces in Contact with a Thin Water Film

Tim Kox, Amir Hossein Omranpoor, Stephane Kenmoe

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: molecular dynamis; spinels; water adsorption

Online: 2 August 2022 (08:18:40 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202206.0180.v1

Synthesis of Vanadium-Containing Catalytically Active Phases for Exhaust Gas Neutralizers of Motor Vehicles and Industrial Enterprises

Bolatbek Khussain, Alexandr Brodskiy, Alexander Alexander Sass, Kenzhegul Rakhmetova, Vladimir Yaskevich, Valentina Grigor’eva, Altay Ishmukhamedov, Anatoliy Shapovalov, Irina Shlygina, Svetlana Tungatarova, Atabek Khussain

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: neutralizers; catalysts; vanadyl sulfate; aluminium oxide; oxidation of saturated hydrocarbons

Online: 13 June 2022 (10:00:35 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202205.0206.v1

Chain Formation during Hydrogen Loss and Reconstruction in Non-Planar Polyaromatic Hydrocarbons

Yuri Tanuma, Paul Dunk, Toru Maekawa, Chris Ewels

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Nanobelts; PAH; polyaromatics; cyclic polymers; hydrogen loss; fullerenes; carbon chains

Online: 16 May 2022 (10:57:33 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202205.0132.v1

The Effect of Entrapment Within SOL-Gel Magnetite on Carbonic Anhydrase

Vladimir Ivanovski, Olga Shapovalova, Andrey S. Drozdov

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: magnetite; sol-gel; carbonic anhydrase; protein secondary structure; entrapment; infrared spectroscopy

Online: 10 May 2022 (10:00:22 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202205.0118.v1

Synthesis of Magnetic Bioactive Composites Thought Bio-Inspired Surface Modification

Alexander Volov, Liubov Shkodenko, Elena Koshel, Andrey S. Drozdov

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: magnetite; dopamine; surface modification; hybrid materials; antibacterial agents.

Online: 9 May 2022 (13:47:08 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202205.0055.v1

High Diffusion Permeability of Anion Exchange Membranes for Ammonium Chloride: Experiment and Modeling

Ekaterina Skolotneva, Ksenia Tsygurina, Semyon Mareev, Ekaterina Melnikova, Natalia Pismenskaya, Victor Nikonenko

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: ion exchange membrane; diffusion permeability; weak electrolyte; ammonium chloride; simulation

Online: 5 May 2022 (16:49:08 CEST)

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Preprint REVIEW | doi:10.20944/preprints202204.0162.v1

Photoinduced Electron Transfer in Organized Assemblies. Case Studies

Antonio Santoro, Giovanni Bella, Ambra Maria Cancelliere, Scolastica Serroni, Giuliana Lazzaro, Sebastiano Campagna

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Electron transfer; artificial photosynthesis; supramolecular assemblies; Donor-bridge-acceptor system; transient absorption spectroscopy

Online: 18 April 2022 (09:29:09 CEST)

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Preprint REVIEW | doi:10.20944/preprints202203.0400.v1

Probing Nuclear Dipole Moments and Magnetic Shielding Constants Through 3-Helium NMR Spectroscopy

Włodzimierz Makulski

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: nuclear magnetic dipole moment; nuclear magnetic shielding; gas-phase NMR

Online: 31 March 2022 (08:00:05 CEST)

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Preprint REVIEW | doi:10.20944/preprints202203.0007.v1

Advanced Machine Learning Methods for Learning from Sparse Data in High-Dimensional Spaces: A Perspective on Uses in The Upstream of Development of Novel Energy Technologies

Manabu Ihara, Sergei Manzhos

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: machine learning; neural network; Gaussian process regression; curse of dimensionality; high-dimensional model representation; energy conversion and storage; heterogeneous catalysis.

Online: 1 March 2022 (07:04:37 CET)

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Preprint ARTICLE | doi:10.20944/preprints202202.0127.v1

Polymeric Surfactant P84/Polyoxometalate α-PW₁₂O₄₀^3-—A Model System to Investigate the Interplay Between Chaotropic and Hydrophobic Effects

Philipp Schmid, Xaver Grass, Pratap Bahadur, Isabelle Grillo, Olivier Diat, Arno Pfitzner, Pierre Bauduin

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: chaotropic effect; hydrophobic effect; polyoxometalates; polymeric surfactants; small angle scattering; salt effects

Online: 9 February 2022 (08:47:29 CET)

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Preprint ARTICLE | doi:10.20944/preprints202201.0410.v1

Multilayered Curcumin-loaded Hydrogel Microcarriers With Antimicrobial Function

Weronika Szczęsna, Marta Tsirigotis-Maniecka, Łukasz Lamch, Lilianna Szyk-Warszyńska, Ewa Zboińska, Piotr Warszyński, Kazimiera Anna Wilk

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: multifunctional microcarriers; curcumin; decorated poly(acrylic acid); layer-by-layer (LbL) deposition; antimicrobial function

Online: 27 January 2022 (11:01:46 CET)

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Preprint ARTICLE | doi:10.20944/preprints202201.0122.v1

Photocatalytic Degradation of Fluoroquinolone Antibiotics in Solution

Abniel Machín, Francisco Márquez, Kenneth Fontánez, José Duconge, María Cotto, Carmen Morant, Florian Ion Tiberiu Petrescu

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: ciprofloxacin; levofloxacin; ZnO; gC3N4; rGO; Au nanoparticles.

Online: 10 January 2022 (14:59:49 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0496.v1

Spider Toxin SNX-482 Gating Modifier Spontaneously Partitions in the Membrane Guided by Electrostatic Interactions

Guido Mellado, Jose Antonio Garate, Alan Neely

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Calcium channel; gating modifier; SNX-482; cysteine-rich peptide; Membrane partitioning

Online: 31 December 2021 (09:35:18 CET)

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Preprint REVIEW | doi:10.20944/preprints202112.0456.v1

Humic Acids Aggregates as Microheterogeneus Reaction Media: Alkaline Hydrolysis Reactions

Antonio Cid, L. García-Río, Juan C. Mejuto, A. Saavedra

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: humic acids; alkaline hydrolysis; pseudophase model; micelles

Online: 28 December 2021 (16:15:10 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0450.v1

Effect of Internal Donors on Raman and IR Spectroscopic Fingerprints of MgCl2/TiCl4 Nanoclusters Determined by Machine Learning and DFT

Maddalena D' Amore, Toshiaki Taniike, Minoru Terano, Anna Maria Ferrari

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: polymerization catalysis; machine learning; nanoclusters; DFT; Raman spectrum; IR spectrum; Lewis bases

Online: 28 December 2021 (14:04:10 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0435.v1

Effect of Channel Radius on the Molecular Communication Based on Fluorescent Nanoparticles

Federico Calì, Luca Fichera, Nunzio Tuccitto

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: molecular communication; microfluidics; intersymbol interference; carbon quantum dots; flow velocity; diffusion coefficient

Online: 27 December 2021 (15:45:11 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0289.v1

Attaching onto or Inserting into an Intramolecular Hydrogen Bond: Exploring and Controlling a Chirality-Dependent Dilemma for Alcohols

Manuel Lange, Elisabeth Sennert, Martin A. Suhm

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: molecular recognition; infrared spectroscopy; Raman spectroscopy; supersonic expansion; chirality induction; hydrogen bond topology; cooperativity; chlorination

Online: 17 December 2021 (14:25:55 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0109.v2

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene - Dimethylaniline

Shivan Bissesar, Davita M. E. van Raamsdonk, Dáire J. Gibbons, René M. Williams

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: photoinduced electron transfer; triplet state formation; charge recombination; charge separation; intersystem crossing; SOCT-ISC; SOCME; electronic coupling

Online: 16 December 2021 (14:21:43 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0205.v1

Strong Viscosity Increase in Aqueous Solutions of Cationic C22-Tailed Surfactant Wormlike Micelles

Vyacheslav S. Molchanov, Andrei V. Rostovtsev, Kamilla B. Shishkhanova, Alexander I. Kuklin, Olga E. Philippova

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: rheology; wormlike micelles; viscosity; EHAC; contour length; SANS

Online: 13 December 2021 (13:23:52 CET)

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Preprint REVIEW | doi:10.20944/preprints202112.0124.v1

Nanotechnology as a Versatile Tool for ¹⁹F-MRI Agent’s Formulation: A Glimpse into the Use of Perfluorinated and Fluorinated Compounds in Nanoparticles

Joice Maria Joseph, Maria Rosa Gigliobianco, Bita Mahdavi Firouzabadi, Roberta Censi, Piera Di Martino

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Magnetic resonance imaging; perfluorocarbons; imaging agent; nanosystems; nanoparticles; fluorine

Online: 8 December 2021 (12:18:26 CET)

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Preprint ARTICLE | doi:10.20944/preprints202112.0109.v1

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene - Dimethylaniline

Shivan Bissesar, Davita M. E. van Raamsdonk, Dáire J. Gibbons, René M. Williams

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: photoinduced electron transfer; triplet state formation; charge recombination; charge separation; intersystem crossing; SOCT-ISC; SOCME; electronic coupling

Online: 7 December 2021 (16:52:33 CET)

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Preprint ARTICLE | doi:10.20944/preprints202111.0395.v1

Synthesis of Novel Tamarind Gum-co-Poly(Acrylamidoglycolic Acid) based pH Responsive semi-IPN Hydrogels and their Ag Nanocomposites for Controlled Release of Chemotherapeutics and Inactivation of Multi Drug Resistance Bacteria

Kasula Nagaraja, Kummari S.V. Krishna Rao, Sunmi Zo, Sung Soo Han, Madhusudana Rao Kummara

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Tamarind Gum; Hydrogels; Semi-IPNs; Green synthesis; Silver Nanoparticles; Drug Delivery; Chemotherapeutics; HCT116 Cell; Anti-microbial

Online: 22 November 2021 (13:46:47 CET)

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Preprint ARTICLE | doi:10.20944/preprints202111.0375.v1

Thermodynamic Stability of Fenclorim and Clopyralid

Ana R.R.P. Almeida, Bruno D.A. Pinheiro, Ana I.M.C. Lobo Ferreira, Manuel J.S. Monte

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Fenclorim; Clopyralid; Vapor pressures; Phase transitions; Heat capacities; Thermodynamic stability

Online: 22 November 2021 (10:44:06 CET)

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Preprint ARTICLE | doi:10.20944/preprints202111.0302.v1

Molecular Recognition by Pillar[5]arenes: Balance Between Hydrophobic and Electrostatic Interactions

B. Gómez-González, L. García-Río, N. Basilio, J.C. Mejuto, J. Simal-Gandara

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Pillararene; host:guest; supramolecular; hydrophobic; ITC; NMR

Online: 17 November 2021 (11:16:25 CET)

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Preprint ARTICLE | doi:10.20944/preprints202111.0282.v1

The Impact of Retinal Configuration on the Protein-Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1

Jonathan Richard Church, Jógvan Magnus Haugaard Olsen, Igor Schapiro

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Rhodopsins; Bistable; Jumping Spider; QM/MM; Spectral Tuning

Online: 16 November 2021 (09:12:15 CET)

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Preprint ARTICLE | doi:10.20944/preprints202110.0050.v2

Enthalpies of Adduct Formation between Boron Trifluoride and Selected Organic Bases in Solution: Toward an Accurate Theoretical Entry to Lewis Basicity

Jean-François Gal, Pierre-Charles Maria, Manuel Yáñez, Otilia Mó

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: BF3 enthalpies; Lewis basicity; Specific solvation; High-level ab initio calculations; Dichloromethane; Boron trifluoride.

Online: 2 November 2021 (10:38:18 CET)

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Preprint ARTICLE | doi:10.20944/preprints202110.0050.v1

Enthalpies of Adduct Formation between Boron Trifluoride and Selected Organic Bases in Solution: Toward an Accurate Theoretical Entry to Lewis Basicity

Jean-François Gal, Pierre-Charles Maria, Manuel Yáñez, Otilia Mó

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: BF3 enthalpies; Lewis basicity; Specific solvation; High-level ab initio calculations; Dichloromethane; Boron trifluoride.

Online: 4 October 2021 (11:21:32 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202109.0490.v1

Calcium Hydroxyapatite: A Highly Stable and Selective Solid Catalyst for Glycerol Polymerization

Negisa Ebadipour, Sébastien Paul, Benjamin Katryniok, Franck Dumeignil

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Hydroxyapatite; Ca-based catalyst; stability; polyglycerol.

Online: 29 September 2021 (11:26:01 CEST)

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Preprint REVIEW | doi:10.20944/preprints202108.0429.v1

Density-based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-anchored Framework: A Perspective

Daniel Koch, Mohamed Chaker, Manabu Ihara, Sergei Manzhos

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: oxidation; transition metal compounds; density functional theory; charge self-regulation; oxygen redox.

Online: 23 August 2021 (11:00:48 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202108.0307.v1

Photodegradation of Riboflavin under Alkaline Conditions: What can Gas-Phase Photolysis Tell Us About What Happens in Solution?

Natalie G.K. Wong, Chris Rhodes, Caroline E.H. Dessent

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: laser spectroscopy; online photolysis; solution-phase photolysis; vitamin; flavins; mass spectrometry

Online: 14 August 2021 (14:17:00 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202106.0713.v1

Absolute Absorption Cross Section of the Ã←X ̃ Electronic Transition of the Ethyl Peroxy Radical and Rate Constant of its Cross Reaction with HO2

Cuihong Zhang, Mirna Shamas, Mohamed Assali, Xiaofeng Tang, Weijun Zhang, Laure Pillier, Coralie Schoemaecker, Christa Fittschen

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Peroxy radicals, near-infrared spectroscopy, Ã←X electronic transition, cavity ring down spectroscopy

Online: 29 June 2021 (16:23:45 CEST)

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Preprint REVIEW | doi:10.20944/preprints202012.0081.v3

"Dividing and Conquering" and "Caching" in Molecular Modeling

Xiaoyong Cao, Pu Tian

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: dividing and conquering; caching; coarse graining; enhanced sampling; generalized solvation free energy; molecular simulation; local free energy landscape

Online: 4 March 2021 (09:54:42 CET)

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Molecular modeling is widely utilized in subjects including but not limited to physics, chemistry, biology, materials science and engineering. Impressive progress has been made in development of theories, algorithms and software packages. To divide and conquer, and to cache intermediate results have been long standing principles in development of algorithms. Not surprisingly, Most of important methodological advancements in more than half century of molecule modeling are various implementations of these two fundamental principles. In the mainstream classical computational molecular science based on force fields parameterization by coarse graining, tremendous efforts have been invested on two lines of algorithm development. The first is coarse graining, which is to represent multiple basic particles in higher resolution modeling as a single larger and softer particle in lower resolution counterpart, with resulting force fields of partial transferability at the expense of some information loss. The second is enhanced sampling, which realizes "dividing and conquering" and/or "caching" in configurational space with focus either on reaction coordinates and collective variables as in metadynamics and related algorithms, or on the transition matrix and state discretization as in Markov state models. For this line of algorithms, spatial resolution is maintained but no transferability is available. Deep learning has been utilized to realize more efficient and accurate ways of "dividing and conquering" and "caching" along these two lines of algorithmic research. We proposed and demonstrated the local free energy landscape approach, a new framework for classical computational molecular science and a third class of algorithm that facilitates molecular modeling through partially transferable in resolution "caching" of distributions for local clusters of molecular degrees of freedom. Differences, connections and potential interactions among these three algorithmic directions are discussed, with the hope to stimulate development of more elegant, efficient and reliable formulations and algorithms for "dividing and conquering" and "caching" in complex molecular systems.

Preprint ARTICLE | doi:10.20944/preprints202102.0505.v1

Adsorption of Polymer-Grafted Nanoparticles on Curved Surfaces

Aye Ozmaian, Rob D. Coalson, Masoumeh Ozmaian

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: adhesion; self-assembly; drug delivery; curved surface; template-assisted self-assembly; nanotechnology; single-molecule system; polymer nanocomposite.

Online: 23 February 2021 (09:35:14 CET)

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Preprint REVIEW | doi:10.20944/preprints202012.0081.v2

"Dividing and Conquering" and "Caching" in Molecular Modeling

Xiaoyong Cao, Pu Tian

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: dividing and conquering; caching; coarse graining; enhanced sampling; generalized solvation free energy; molecular simulation; local free energy landscape

Online: 5 January 2021 (11:13:28 CET)

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Molecular modeling is widely utilized in subjects including but not limited to physics, chemistry, biology, materials science and engineering. Impressive progress has been made in development of theories, algorithms and software packages. To divide and conquer, and to cache intermediate results have been long standing principles in development of algorithms. Not surprisingly, Most of important methodological advancements in more than half century of molecule modeling are various implementations of these two fundamental principles. In the mainstream classical computational molecular science based on force fields parameterization by coarse graining, tremendous efforts have been invested on two lines of algorithm development. The first is coarse graining, which is to represent multiple basic particles in higher resolution modeling as a single larger and softer particle in lower resolution counterpart, with resulting force fields of partial transferability at the expense of some information loss. The second is enhanced sampling, which realizes "dividing and conquering" and/or "caching" in configurational space with focus either on reaction coordinates and collective variables as in metadynamics and related algorithms, or on the transition matrix and state discretization as in Markov state models. For this line of algorithms, spatial resolution is maintained but no transferability is available. Deep learning has been utilized to realize more efficient and accurate ways of "dividing and conquering" and "caching" along these two lines of algorithmic research. We proposed and demonstrated the local free energy landscape approach, a new framework for classical computational molecular science and a third class of algorithm that facilitates molecular modeling through partially transferable in resolution "caching" of distributions for local clusters of molecular degrees of freedom. Differences, connections and potential interactions among these three algorithmic directions are discussed, with the hope to stimulate development of more elegant, efficient and reliable formulations and algorithms for "dividing and conquering" and "caching" in complex molecular systems.

Preprint ARTICLE | doi:10.20944/preprints202012.0359.v1

Plasmonic Gold Nanohole Arrays for Surface-Enhanced Sum Frequency Generation Detection

Wei Guo, Bowen Liu, Yuhan He, Enming You, Yongyan Zhang, Shengchao Huang, Jingjing Wang, Zhaohui Wang

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: surface plasmon polaritons (SPP); localized surface plasmon resonance (LSPR); 4-Mercaptobenzonitrile (4-MBN); enhancement

Online: 15 December 2020 (09:24:28 CET)

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Working Paper ARTICLE

On the optical activity of poly(L-lactic acid) (PLLA) oligomers and polymer. Detection of multiple Cotton effect on thin PLLA solid film loaded with two dyes.

Franco Cataldo

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Poly(l-lactic acid); PLLA; Optical Rotatory Dispersion; ORD; Polycondensation; Racemization; Thin solid film; Exciton coupling; Organic electronics.

Online: 24 November 2020 (09:37:58 CET)

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Preprint ARTICLE | doi:10.20944/preprints202009.0536.v1

Tetramethylbenzidine: A Photoacoustic Probe for Reactive Oxygen Species Detection

Roger Bresolí-Obach, Marcello Frattini, Stefania Abbruzzetti, Cristiano Viappiani, Montserrat Agut, Santi Nonell

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: 3,3’,5,5’-tetramethylbenzidine; reactive oxygen species (ROS); reactive nitrogen species (RNS); photoacoustic probes; optical sensors; singlet oxygen

Online: 23 September 2020 (04:17:34 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202009.0300.v1

Direct Binding of Complementary Symmetric Ligands to DNA Nucleotide Pairs by Means of Transcription Factors

Charles Schaper

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: DNA Nucleotides; Transcription; Structural Symmetry

Online: 14 September 2020 (04:39:55 CEST)

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To activate gene expression, the initiation of transcription is a highly regulated process involving the interaction of proteins and DNA nucleotides at the promoter site, which consists of a small number of base pairs. As it involves interactions at the atomic scale, it is challenging to determine the mechanism of binding responsible for the great specificity between the amino acid residuals comprising the transcription binding protein and the DNA nucleotides comprising the promoter. Here, a new approach to characterize the transcription initiation process is developed and verified from analysis of comparative pharmacological efficacy data and elemental modeling. The newly developed description of a mechanism for transcription initiation involves the direct binding of small molecule ligands of approximately twenty carbon atoms, which are both structurally symmetric to DNA nucleotides, and also chemically complementary in its functional groups for interaction with the oxygen element at the carbon two position of thymine and with the phosphodiester chain. The results indicate that the activating ligands are transported to the DNA nucleotide promoter site by protein transcription factors, which serve as delivery vectors, for transfer of the ligand to the DNA nucleotide pairs. The ligands examined in this study include the steroid hormones, synthetic steroid molecules, derivatives of vitamin D, and prostaglandins, particularly PGJ2 and 15d-PGJ2. The transcription factors evaluated include glucocorticoid receptors, VDR, PPAR, and TBP. Through the developments, it is shown that because of the chemically complementary binding of the ligand to DNA nucleotide pairs, the resultant intermolecular complex produces three hydrogen bonds for the A-T and T-A configurations, which matches that of G-C and C-G. The orientation of the nucleotide base pairs is also seen to adjust as an inversion of the nominal position of the nucleobases to a dimer configuration presented via TBP transcription factor. The developments comprise a new approach to characterizing the initiation of the transcription process comprising the direct binding and interaction of ligands with DNA nucleotides as verified through comparative analysis of pharmacological activity and through perfect structural correspondence between the steroid hormone class as ligands with Watson-Crick DNA nucleotide pairings.

Preprint REVIEW | doi:10.20944/preprints202009.0256.v1

Some Remarks on Colloid Stability: Selected Examples Taken from the Milk Chain for Food Prepares

Camillo La Mesa, Gianfranco Risuleo

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: attractive and repulsive forces; Debye’s screening length (1/k); Poisson-Boltzmann (PB) equation; food colloids; coagulation; stabilizers; lipids; polymers; electrolytes

Online: 11 September 2020 (10:05:50 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202008.0599.v1

Preparation of PP-g-(AA-MAH) Fibers Using Suspension Grafting and Melt-blown Spinning and Its Adsorption for Aniline in Wastewater

Zhouyang Lian, Yiyang Xu, Jie Zuo, Hui Qian, Zhengwei Luo, Wuji Wei

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: polypropylene; suspension grafting; melt-blown spinning; adsorption; aniline

Online: 27 August 2020 (08:27:29 CEST)

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Preprint REVIEW | doi:10.20944/preprints202007.0649.v1

Alkaline-Based Catalysts for Glycerol Polymerization Reaction: A Review

Negisa Ebadipour, Sébastien Paul, Benjamin Katryniok, Franck Dumeignil

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Glycerol polymerization; Polyglycerol; Alkaline catalyst; Mechanism

Online: 26 July 2020 (17:36:16 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202007.0631.v1

Excited-State Dynamics of Room-Temperature Phosphorescent Organic Materials Based on Monobenzil and Bisbenzil Frameworks

Kaveendra Maduwantha, Shigeyuki Yamada, Kaveenga Rasika Koswattage, Tsutomu Konno, Takuya Hosokai

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: room temperature phosphorescence; organic molecule; excited state dynamics; time-resolved photoluminescence spectroscopy; photostability

Online: 26 July 2020 (02:44:23 CEST)

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Working Paper ARTICLE

Investigation on the Interaction between Sodium Dodecylsulfate and Cationic Polymer by Using Conductometric, Densimeter and Zeta Potential Technique

Barhoumi Zina, Amdouni Noureddine, Amalendu Pal, Jean Francois Stumbe

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: polymer solution; critical micellization concentration; Zeta Potential

Online: 17 July 2020 (15:29:49 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202004.0522.v1

Intermolecular Binding of Functional Cyclic Compounds to RNA Nucleotides by an Ionic Process

Charles Schaper

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: RNA Nucleotides; Uracil; Intermolecular Binding; Cyclic Compounds

Online: 30 April 2020 (08:58:21 CEST)

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Working Paper REVIEW

Efficacies of Carbon Based Adsorbents for Carbon Dioxide Capture

Tasmina Khandaker, Muhammad Sarwar Hossain, Palash Kumar Dhar, Md. Saifur Rahman, Md Ashraf Hossain, Mohammad Boshir Ahmed

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: CO2 capture; Activated carbon; Carbon nanomaterials; Adsorption; Surface area.

Online: 8 April 2020 (11:37:06 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202003.0267.v1

Binding Mechanism of Remdesivir to SARS-CoV-2 RNA Dependent RNA Polymerase

Leili Zhang, Ruhong Zhou

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: COVID-19; SARS-CoV-2; RNA-dependent RNA polymerase (RdRp); remdesivir; homology model; molecular dynamics; free energy perturbation

Online: 17 March 2020 (04:07:15 CET)

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Preprint ARTICLE | doi:10.20944/preprints201901.0118.v3

New Explanation for the Mpemba effect

Ilias Tyrovolas

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: entropy; hydrogen bond network; specific heat

Online: 28 February 2020 (13:32:36 CET)

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Preprint ARTICLE | doi:10.20944/preprints202002.0151.v1

Ternary Fingerprints with Reference Odor for Fluctuation-Enhanced Sensing

Xiaoyu Yu, Laszlo Kish, Jean-Luc Seguin, Maria King

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: fluctuation-enhanced sensing; chemical fingerprints; bacteria; cow manure

Online: 11 February 2020 (15:01:49 CET)

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Preprint ARTICLE | doi:10.20944/preprints202002.0076.v1

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at 298.15K by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

Rudolf Naef

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: heat capacity; group-additivity method; ionic liquids

Online: 6 February 2020 (03:01:49 CET)

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Preprint ARTICLE | doi:10.20944/preprints202001.0308.v1

Plasma Spectroscopic Study of Dergaon Meteorite, India

Abhishek K. Rai, Jayanta K. Pati, Christian G. Parigger, Sonali Dubey, Awadhesh K. Rai, B. Bhagabaty, A. C. Mazumdar, K. Duorah

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: Dergaon Meteorite; calibration-free laser-induced breakdown spectroscopy; atomic spectroscopy; molecular spectroscopy; planetary diagnosis

Online: 26 January 2020 (04:39:18 CET)

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Preprint ARTICLE | doi:10.20944/preprints201901.0118.v2

New Explanation for the Mpemba effect

Ilias Tyrovolas

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: entropy; hydrogen bond network; specific heat

Online: 20 December 2019 (11:02:33 CET)

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Preprint ARTICLE | doi:10.20944/preprints201912.0196.v1

TiO_2-x/TiO₂-Structure Based ‘Self-Heated’ Sensor for the Determination of Some Reducing Gases

Simonas Ramanavicius, Alla Tereshchenko, Renata Karpic, Vilma Ratautate, Urte Bubniene, Andrius Maneikis, Arunas Jagminas, Arunas Ramanavicius

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: nonstoichiometric titanium oxides; TiO2-x/TiO2; Ti3O5/TiO2; photoluminescence; anatase; rutile; sensor for reducing gases

Online: 15 December 2019 (15:22:14 CET)

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Preprint ARTICLE | doi:10.20944/preprints201911.0139.v1

Stacks of Azobenzene Stars: Self-Assembly Scenario and Stabilising Forces Quantified in Computer Modelling

Vladyslav Savchenko, Markus Koch, Aleksander S. Pavlov, Marina Saphiannikova, Olga Guskova

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: azobenzenes; self-assembly; cooperativity; hydrogen bonding; computer simulations

Online: 13 November 2019 (03:34:24 CET)

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Preprint ARTICLE | doi:10.20944/preprints201911.0103.v1

The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab-Initio Calculations

Francesca Nunzi, Benedetta Di Erasmo, Francesco Tarantelli, David Cappelletti, Fernando Pirani

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: cross sections; molecular beam scattering; charge trasfer; coupled cluster; excited states; ionization potential; electron affinity; interaction potential; stereoselectivity

Online: 10 November 2019 (09:53:18 CET)

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Preprint ARTICLE | doi:10.20944/preprints201911.0032.v1

Modeling Strategy for 3-Wavelength (UV, Blue, Red) Controlled Photopolymerization: Part-II, Improved Conversion and Confinement in 3D-Printing

Jui-Teng Lin, Da-Chuan Cheng, Kuo-Ti Chen, Yin-Chen Chiu, Hsia-Wei Liu

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: kinetic model; 3-wavelength; photopolymerization; spatial confirmation; additive manufacturing; 3D printing

Online: 4 November 2019 (03:16:16 CET)

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Preprint ARTICLE | doi:10.20944/preprints201911.0025.v1

Relationships of a Detailed Mineral Profile of Meat with Animal Performance and Beef Quality

Nageshvar Patel, Matteo Bergamaschi, Luciano Magro, Andrea Petrini, Giovanni Bittante

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: macro-minerals; micro-minerals; environmental-minerals; beef quality; beef production; multivariate analysis

Online: 3 November 2019 (17:38:11 CET)

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Preprint ARTICLE | doi:10.20944/preprints201910.0139.v1

Synthesis, Photophysics and Solvatochromic Studies of an Aggregated-Induced-Emission Luminogen Useful in Bioimaging

Laura Espinar-Barranco, Marta Meazza, Azahara Linares-Perez, Ramon Rios, Jose Manuel Paredes, Luis Crovetto

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: aggregated enhanced emission; photophysics; bioimaging

Online: 12 October 2019 (05:53:03 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201910.0097.v1

Cyclodextrin-elicited Bryophyllum Suspension Cultured Cells: Enhancement of the Production of Bioactive Compounds

Pascual García-Pérez, Sonia Losada-Barreiro, Pedro Pablo Gallego, Carlos Bravo-Díaz

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: cyclodextrins; bryophyllum in vitro culture; inclusion complexes; kalanchoe; antioxidants; gallates.

Online: 9 October 2019 (10:22:37 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201910.0022.v1

Physical and Chemical Properties of the Slate Aggregate

Petar Radanliev

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: North Wales; slate mining industry; slate aggregate; secondary aggregate; transportation cost; low quality waste material; physical and chemical properties

Online: 2 October 2019 (06:28:03 CEST)

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Working Paper COMMUNICATION

Compelling Alternative Theories for Exclusion Zone Phenomena in Water and Other Liquids

Daniel Elton

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: water; exclusion zone; diffusiophoresis; repulsive van der Waals

Online: 19 September 2019 (03:51:42 CEST)

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Preprint ARTICLE | doi:10.20944/preprints201907.0028.v2

Comparative Study of the Reactivity of the Tungsten Oxides WO₂and WO₃with Beryllium at Temperatures up to 1273 K

Martin Köppen

Subject: Chemistry And Materials Science, Physical Chemistry Keywords: X-ray photoelectron spectroscopy; physical vapor deposition; X-ray diffraction; tungsten oxide; tungsten dioxide; tungsten trioxide; beryllium; tungstate; tungsten bronze

Online: 10 September 2019 (08:09:51 CEST)

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Chemistry and Materials Science