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Preprint ARTICLE | doi:10.20944/preprints202404.0012.v1

Effect of Dielectric Constant on the Zeta Potential of Spherical Electric Double Layers

Khawla Qamhieh

Subject: Physical Sciences, Chemical Physics Keywords: Colloidal particles; Zeta potential; Monte Carlo; dielectric constant; charge inversion

Online: 1 April 2024 (10:11:39 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202403.1424.v1

Assessment of Run-Off Waters Resulting from Lithium-Ion Battery Fire-Fighting Operations

Arnaud BORDES, Arnaud PAPIN, Guy MARLAIR, Théo Claude, Ahmad EL-MASRI, Thierry DURUSSEL, Jean-Pierre BERTRAND, Benjamin TRUCHOT, Amandine LECOCQ

Subject: Physical Sciences, Chemical Physics Keywords: Li-ion battery; fire; safety; thermal runaway; toxicity; water; firefighting; pollutants

Online: 25 March 2024 (08:46:25 CET)

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Preprint REVIEW | doi:10.20944/preprints202402.1318.v1

Methods for Quantifying Expansion in Lithium-Ion Battery Cells Resulting from Cycling: A Review

Tessa Krause, Daniel Nusko, Luciana Pitta Bauermann, Matthias Vetter, Marcel Schäfer, Carlo Holly

Subject: Physical Sciences, Chemical Physics Keywords: lithium-ion; battery cells; expansion measurements; volume expansion; thickness changes

Online: 22 February 2024 (16:12:51 CET)

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Preprint ARTICLE | doi:10.20944/preprints202402.0095.v1

Developing Preventative Strategies to Mitigate Thermal Runaway in NMC532-Graphite Cylindrical Cells Using Forensic Simulations

Justin Holloway, Muinuddin Maharun, Irma Houmadi, Guillaume Remy, Louis Piper, Mark Williams, Melanie Jayne Loveridge

Subject: Physical Sciences, Chemical Physics Keywords: catastrophic failure; lithium‐ion battery; thermal runaway; cylindrical cell design; battery safety

Online: 2 February 2024 (16:03:08 CET)

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Preprint ARTICLE | doi:10.20944/preprints202312.1324.v1

Investigating the Comparting between the Ultrafast Excited-State Electron Transfer in both Polyfluorene-Graphene and Polyfluorene- DCB Interfaces

Amani A. Alsam

Subject: Physical Sciences, Chemical Physics Keywords: Photochemical reactions; Donor-acceptor Systems; Time-resolved Spectroscopy; Organic materials; Conjugated Polymers; Ultrafast Laser Spectroscopy; Photo Electron Transfer (PET)

Online: 18 December 2023 (12:47:30 CET)

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Preprint ARTICLE | doi:10.20944/preprints202312.1266.v1

From Meso- to Microscopic Stochastic Modeling in Physico-Chemical Processes – the Paradigm of Chemical Reacting Systems

Chiara Pezzotti, Massimiliano Giona

Subject: Physical Sciences, Chemical Physics Keywords: stochastic modeling; chemical reactions; microscopic models; coalescence; radiative processes

Online: 18 December 2023 (09:14:46 CET)

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Preprint ARTICLE | doi:10.20944/preprints202312.1255.v1

Thermodynamics of Irreversible Processes: Fundamental Constraints, Representations, and Formulation of Boundary Conditions

Giuseppe Procopio, Chiara Pezzotti, Davide Cocco, Massimiliano Giona

Subject: Physical Sciences, Chemical Physics Keywords: finite-propagation velocity; positivity; stochastic processes; surface chemical reactions; viscoelasticity

Online: 18 December 2023 (06:16:38 CET)

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Preprint ARTICLE | doi:10.20944/preprints202312.0724.v1

Electronic Properties of Graphene Nano-Parallelograms: A TAO-DFT Computational Study

Sonai Seenithurai, Jeng-Da Chai

Subject: Physical Sciences, Chemical Physics Keywords: TAO-DFT; graphene nano-parallelograms; multi-reference character; electronic properties

Online: 11 December 2023 (19:23:11 CET)

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Preprint COMMUNICATION | doi:10.20944/preprints202311.1741.v1

Plasmonic Fabry-Pérot Nanocavities Produced via Solution Methods

Stylianos Kioumourtzoglou, Robert Bericat Vadell, Vitor R. Silveira, Jacinto Sá

Subject: Physical Sciences, Chemical Physics Keywords: plasmonic nanomaterials; Fabry-Pé; rot nanocavity; bottom-up solution methods; opaque; semitransparent devices

Online: 28 November 2023 (07:25:24 CET)

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Preprint ARTICLE | doi:10.20944/preprints202311.1483.v1

Fluorescence of Polyanilines and Photoconductivity of Thin Films Based on Their Copolymers

Timur T. Yumalin, Renat B. Salikhov, Lyaysan R. Latypova, Timur R. Salikhov, Akhat G. Mustafin, Ildus F. Sharafullin

Subject: Physical Sciences, Chemical Physics Keywords: polyanilines; fluorescence spectroscopy; photovoltaic properties; photoconductivity; thin films; copolymers; electronic components

Online: 23 November 2023 (05:39:45 CET)

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Preprint ARTICLE | doi:10.20944/preprints202311.0631.v1

(Nano)granules Involving Aggregation at a Passage to the Nanoscale as Viewed in Terms of Diffusive Heisenberg Relation

Adam Gadomski

Subject: Physical Sciences, Chemical Physics Keywords: matter aggregation; mesoscale; nanoscale; granule evolution; stochastic quantization; quantum-size effect; Heisenberg type relation for the granule evolution; Fokker-Planck and diffusion type equation; nanostructure formation

Online: 9 November 2023 (10:10:21 CET)

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Preprint REVIEW | doi:10.20944/preprints202311.0183.v1

Polarity of Organic Solvent/Water Mixtures Measured with Reichardt’s B30 and Related Solvatochromic Probes – a Critical Review

Stefan Spange

Subject: Physical Sciences, Chemical Physics Keywords: Reichardts dye, solvatochromism; solvent mixtures; refractive index; solvent composition; average molar concentration

Online: 3 November 2023 (01:33:27 CET)

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Preprint ARTICLE | doi:10.20944/preprints202310.0907.v1

Antimicrobial Properties of New Polyamines Conjugated with Oxygen Containing Aromatic Functional Groups

Mario Inclán, Neus Torres Hernández, Alejandro Martínez Serra, Gonzalo Torrijos Jabón, Salvador Blasco, Cecilia Andreu, Marcel·lí Del Olmo, Beatriz Jávega, Enrique O'Connor, Enrique García-España

Subject: Physical Sciences, Chemical Physics Keywords: polyamine; antimicrobial; bacteria; yeast; synergy; bactericidal; fungistatic

Online: 16 October 2023 (05:36:24 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202309.1546.v1

Real-Time Extension of TAO-DFT

Hung-Yi Tsai, Jeng-Da Chai

Subject: Physical Sciences, Chemical Physics Keywords: RT-TAO-DFT; TAO-DFT; multi-reference character; real-time electron dynamics; time-dependent properties; high-order harmonic generation

Online: 22 September 2023 (11:40:32 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202307.1856.v1

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Si-Cheng Liu, Xiao-Yan Liu, Yi-Ning Li, Qing Guo, Xiang-Ting Yu, Yi YIn, Hao-Ze Jing, Peng Zhang

Subject: Physical Sciences, Chemical Physics Keywords: two-dimensional ice; anti-icing; hydrophobic

Online: 27 July 2023 (09:27:11 CEST)

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Preprint HYPOTHESIS | doi:10.20944/preprints202307.1664.v1

The Kinetic and Energetic Pull of Chemical Entropy

Josh Baker

Subject: Physical Sciences, Chemical Physics Keywords: Entropy, Chemical Thermodynamics, Free Energy, Reaction Energy Landscape, Microstates, Micropathways, Non-Equilibrium, Kinetics, Entropic Funnel

Online: 25 July 2023 (07:43:18 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.1544.v1

Model Hierarchy to Reanalyze Results from an Archetypical Experiment on the Kinetics of Heterogeneous Nucleation – the Electrodeposition of Hg on Pt, by I. Markov and E. Stoycheva

Viktoria Kleshtanova, Vasil Ivanov, Feyzim Hodzhaoglu, Jose Emilio Prieto, Vesselin Tonchev

Subject: Physical Sciences, Chemical Physics Keywords: n(t)-curves; modelling nucleation; Richards model, Model of Johnson-Mehl-Avrami-Kolmogorov; timescale of a phenomenon; cusp catastrophe

Online: 21 June 2023 (11:51:21 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202306.0608.v1

Educational Model of Electric Potential, Electrochemical Reactions, and Species Transport in PEM Fuel Cell

Ambrož Kregar, Klemen Zelič, Andraž Kravos, Tomaž Katrašnik

Subject: Physical Sciences, Chemical Physics Keywords: Fuel Cell; PEMFC; Modelling

Online: 8 June 2023 (08:25:02 CEST)

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Preprint REVIEW | doi:10.20944/preprints202305.0970.v1

Effect of Nanoparticle Interaction on Structural, Conducting and Sensing Properties of Mixed Metal Oxides

Leonid I Trakhtenberg, Maria I Ikim, Olusegun J Ilegbusi, Vladimir F Gromov, Genrikh N Gerasimov

Subject: Physical Sciences, Chemical Physics Keywords: mixed metal oxide sensors; nanoparticles interaction; morphology; structure; sensing properties

Online: 15 May 2023 (03:34:15 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0854.v1

TAO-DFT with the Polarizable Continuum Model

Sonai Seenithurai, Jeng-Da Chai

Subject: Physical Sciences, Chemical Physics Keywords: TAO-DFT; Polarizable Continuum Model; multi-reference character

Online: 24 April 2023 (10:59:26 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202304.0012.v1

Molecular Dynamics Simulations Suggest Sars-Cov-2 3clpro Mutations in Beta and Omicron Variants do not Alter Binding Affinities for Cleavage Sites of Non-Structural Proteins

Vitor Martins De Freitas Amorim, Robson Francisco de Souza, Cristiane R. Guzzo, Anacleto Silva de Souza

Subject: Physical Sciences, Chemical Physics Keywords: Molecular Dynamics; SARS-CoV-2 variants of concern; 3CLpro; viral load

Online: 3 April 2023 (07:25:07 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202210.0272.v1

Separation of Molar Weight-Distributed Polyethylene Glycols by Reversed-Phase Chromatography – Analysis and Modelling Based on Isocratic Analytical-Scale Investigations

Malvina Supper, Kathleen Heller, Jakob Söllner, Tuomo Sainio, Malte Kaspereit

Subject: Physical Sciences, Chemical Physics Keywords: polyethylene glycol; monodisperse PEG; reversed-phase chromatography; thermodynamic analysis; modelling

Online: 19 October 2022 (07:39:14 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202201.0179.v1

The Effect of Electric Energy Accumulation by Hydrated ZrO2 – Nanoparticles

Alexander S. Doroshkevich, Artem V. Shylo, Andriy I. Lyubchyk, Boris L. Oksengendler, Tatyana Yu. Zelenyak, Nurbol O. Appazov, Andriy K. Kirillov, Tatyana A. Vasilenko, Alisa A. Tatarinova, Oksana O. Gorban, Viktor I. Bodnarchuk, Nadejda N. Nikiforova, Maria Balasoiu, Diana M. Mardare, Carmen Mita, Dorin Luca, Matlab N. Mirzayev, Asif A. Nabiyev, Evgeni P. Popov, Anca I. Stanculescu, Tatyana E. Konstantinova, Yulia V. Aleksiayenak

Subject: Physical Sciences, Chemical Physics Keywords: Zirconium oxide; powder nanotechnologies; nanoionic capacitors; nanoelectronics; dimensional effects

Online: 12 January 2022 (17:46:13 CET)

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Preprint ARTICLE | doi:10.20944/preprints202110.0269.v1

The Structural, Elastic, Electronic, Vibrational and Gravimetric Hydrogen Capacity Properties of the Perovskite Type Hydrides: DFT Study

Ülkü Bayhan, İnanç Yilmaz

Subject: Physical Sciences, Chemical Physics Keywords: Hydrogen; DFT; Electronic Properties; Energy Storage; Perovskite type Hydrides

Online: 19 October 2021 (10:37:03 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202109.0469.v1

Convection – Diffusion – Radiation Heat and Mass Transfer to a Sphere Accompanied by a Surface Exothermal Chemical Reaction

Gheorghe Juncu

Subject: Physical Sciences, Chemical Physics Keywords: heat transfer; mass transfer; convection-radiation; surface reaction; diffusion approximation; finite difference.

Online: 28 September 2021 (11:38:54 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202108.0546.v1

Theoretical Investigation of Glycine Micro-solvated. Energy and NMR Spin Spin Coupling Constants Calculations

Maria Cristina Caputo, Patricio Federico Provasi

Subject: Physical Sciences, Chemical Physics Keywords: Glycine; Microsolvation; Energy; NMR; SSCC

Online: 30 August 2021 (14:05:35 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202106.0178.v1

Application of the Generalized Nonlinear Constitutive Law in 2D Shear Flexible Beam Structures

Damian Mrówczyński, Tomasz Gajewski, Tomasz Garbowski

Subject: Physical Sciences, Chemical Physics Keywords: generalized nonlinear constitutive law; composite beam; Timoshenko beam; Bernoulli beam

Online: 7 June 2021 (12:48:26 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202009.0437.v1

Wetting and Evaporation of Solvents on Thin Soluble Substrates

Christian Wolf, Tatiana Gambaryan-Roisman

Subject: Physical Sciences, Chemical Physics Keywords: wetting of soluble substrates; spreading; evaporation; polymer coating; surface topography

Online: 18 September 2020 (12:07:46 CEST)

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Preprint ARTICLE | doi:10.20944/preprints202002.0053.v1

Laser-Plasma Spectroscopy of Hydroxyl with Applications

Christian G. Parigger, Christopher M. Helstern, Benjamin S. Jordan, David M. Surmick, Robert Splinter

Subject: Physical Sciences, Chemical Physics Keywords: plasma diagnostics; molecular spectra; diatomic molecules; plasma spectroscopy; laser spectroscopy; laser-induced breakdown spectroscopy; optical emission spectroscopy; molecular excitation temperature; combustion analysis; astrophysical spectroscopy

Online: 5 February 2020 (03:27:47 CET)

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Preprint ARTICLE | doi:10.20944/preprints201912.0259.v1

Investigation of Propane and n- butane Hydrate Formation Condition and Determination of Equilibrium Pressure

Somayeh Salehfekr, Sajjad Porgar, Nejat Rahmanian

Subject: Physical Sciences, Chemical Physics Keywords: hydrate; propane; normal butane; equilibrium pressure

Online: 19 December 2019 (13:10:12 CET)

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Preprint ARTICLE | doi:10.20944/preprints201903.0254.v1

Plasma Metabolites Associated with Brain MRI Measures in Older Adults in the Atherosclerosis Risk in Communities – Neurocognitive Study (ARIC-NCS)

Danni Li, Jeffrey R. Misialek, Clifford R. Jack, Michelle M. Mielke, David Knopman, Rebecca Gottesman, Thomas Mosley, Alvaro Alonso

Subject: Physical Sciences, Chemical Physics Keywords: metabolomics; sphingomyelins; plasma; cerebral small vessel disease; neurodegeneration; brain atropy

Online: 28 March 2019 (05:27:23 CET)

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Preprint ARTICLE | doi:10.20944/preprints201903.0106.v1

An Experimental Study for the Remediation of Industrial Waste Water Using Combination of Low Cost Mineral Raw Materials

Petros Petrounias, Aikaterini Rogkala, Panagiota P. Giannakopoulou, Basilios Tsikouras, Paraskevi Lampropoulou, Stavros Kalaitzidis, Konstantin Hatzipanagiotou, Nicolaos Lambrakis, Marina A. Christopoulou

Subject: Physical Sciences, Chemical Physics Keywords: sterile aggregates; remediation of waste water; peat; biochar

Online: 8 March 2019 (08:57:21 CET)

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Preprint REVIEW | doi:10.20944/preprints201811.0625.v1

Encapsulation of Organic and Perovskite Solar Cells: A Comprehensive Review

Ashraf Uddin, Mushfika Baishakhi Upama, Haimang Yi, Leiping Duan

Subject: Physical Sciences, Chemical Physics Keywords: organic solar cells; perovskite solar cells; encapsulation; stability

Online: 30 November 2018 (09:38:24 CET)

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Preprint REVIEW | doi:10.3390/sci1010005.v1

Isomerization and Properties of Isomers of Carbocyanine Dyes

Pavel Pronkin, Alexander Tatikolov

Subject: Physical Sciences, Chemical Physics Keywords: carbocyanine dyes; isomerization; trans and cis isomers; meso-substituted cyanines

Online: 29 November 2018 (00:00:00 CET)

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Preprint COMMUNICATION | doi:10.20944/preprints201810.0339.v1

Better Resolution of High-Spin Cobalt Hyperfine at Low Frequency: Co-Doped Ba(Zn_1/3Ta_2/3)O₃ as a Model Complex

William E. Antholine, Shengke Zhang, Justin Gonzales, Nathan Newman

Subject: Physical Sciences, Chemical Physics Keywords: electron paramagnetic resonance; EPR; multi-frequency EPR; high-spin cobalt complex; resolution of A-mid

Online: 16 October 2018 (08:04:16 CEST)

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Preprint REVIEW | doi:10.20944/preprints201803.0134.v1

Modelling and Development of Electrical Aptasensors, a Short Review

Rosella Cataldo, Maria Leuzzi, Eleonora Alfinito

Subject: Physical Sciences, Chemical Physics Keywords: aptamer; aptasensor; electrical properties; networks; proteotronics

Online: 16 March 2018 (11:12:17 CET)

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Preprint ARTICLE | doi:10.20944/preprints201801.0211.v1

Membranes: A Variety of Energy Landscapes for Many Transfer Opportunities

Patrice Bacchin

Subject: Physical Sciences, Chemical Physics Keywords: membrane transport; osmosis; interaction

Online: 23 January 2018 (06:43:31 CET)

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Preprint ARTICLE | doi:10.20944/preprints201607.0048.v1

Fractal features of Fermi Blazar Light Curves

Yi Liu, Wei Cai, Junhui Fan

Subject: Physical Sciences, Chemical Physics Keywords: galaxies:blazar; light curve; simulation

Online: 18 July 2016 (10:36:38 CEST)

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