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Thermodynamics 2022 Conference

Created 23 Oct 2023 | 18 articles

Edited by

Felipe J. Blas(Universidad de Huelva)

Fernando Bresme(Imperial College London)

Amparo Galindo(Imperial College London)

Carmelo Herdes(University of Bath)

George Jackson(Imperial College London)

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Introduction
Thermodynamics 2022 conference, University of Bath, Bath, UK, 7–9 September 2022
Carmelo Herdes, Amparo Galindo & George Jackson

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 19 Sep 2023
First Page PreviewforThermodynamics 2022 conference, University of Bath, Bath, UK, 7–9 September 2022 | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Quantum effects of hydrogen storage in ϵ and δ semicrystalline phases of syndiotactic polystyrene through adsorption
Kevin R. Arriola González, Alejandro Gil-Villegas & Susana Figueroa-Gerstenmaier

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 14 Aug 2023
AbstractforQuantum effects of hydrogen storage in ϵ and δ semicrystalline phases of syndiotactic polystyrene through adsorption | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Article
Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities
Shrinjay Sharma, Marcello S. Rigutto, Richard Baur, Umang Agarwal, Erik Zuidema, Salvador R. G. Balestra, Sofia Calero, David Dubbeldam & Thijs J. H. Vlugt

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 17 Mar 2023
AbstractforModelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities | Full Text | References | PDF (4 MB) | EPUB
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Article
Derivation of the Casimir contribution to the binding potential for 3D wetting
A. Squarcini, J. M. Romero-Enrique & A. O. Parry

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 30 Mar 2023
AbstractforDerivation of the Casimir contribution to the binding potential for 3D wetting | Full Text | References | PDF (1.5 MB) | EPUB
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Article
Structure and interaction of therapeutic proteins in solution: a combined simulation and experimental study
Suman Saurabh, Zongyi Li, Peter Hollowell, Thomas Waigh, Peixun Li, John Webster, John M. Seddon, Cavan Kalonia, Jian R. Lu & Fernando Bresme

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 17 Jul 2023
AbstractforStructure and interaction of therapeutic proteins in solution: a combined simulation and experimental study | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
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Article
Thermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol
Malak Wehbe, Andrew J. Haslam, Salvador García-Muñoz, George Jackson & Amparo Galindo

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 22 May 2023
AbstractforThermodynamic modelling of the nature of speciation and phase behaviour of binary and ternary mixtures of formaldehyde, water and methanol | Full Text | References | PDF (4.1 MB) | EPUB
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Article
Structural, dynamical and dielectric properties of water in contact with TiO2 surfaces via molecular-dynamics simulations
Mary T. Ajide, Dáire O’Carroll & Niall J. English

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 27 May 2023
AbstractforStructural, dynamical and dielectric properties of water in contact with TiO2 surfaces via molecular-dynamics simulations | Full Text | References | PDF (3.3 MB) | EPUB | Supplemental
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Article
The evaluation of density and diffusion properties in hydrogen/oxygen mixture modelled by Lennard-Jones fluid
Takumi Ijichi, Shin-ichi Tsuda, Takashi Tokumasu & Hiroki Nagashima

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 24 Mar 2023
AbstractforThe evaluation of density and diffusion properties in hydrogen/oxygen mixture modelled by Lennard-Jones fluid | Full Text | References | PDF (3.7 MB) | EPUB
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Article
Hydrogen bonded configurations in liquid water and their correlations with local tetrahedral structures
Aswin V. Muthachikavil, Baoliang Peng, Georgios M. Kontogeorgis & Xiaodong Liang

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 19 Apr 2023
AbstractforHydrogen bonded configurations in liquid water and their correlations with local tetrahedral structures | Full Text | References | PDF (3.1 MB) | EPUB | Supplemental
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Article
Effective electrostatic interaction between columnar colloids: roles of solvent steric hindrance, polarity, and surface geometric characteristics
Shiqi Zhou

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 25 May 2023
AbstractforEffective electrostatic interaction between columnar colloids: roles of solvent steric hindrance, polarity, and surface geometric characteristics | Full Text | References | PDF (4.2 MB) | EPUB
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Article
Modelling the solid–liquid–vapour phase behaviour of n-alkanes in a TPT-1 framework
Viridiana Ramírez-Carpio, Amparo Galindo & Alejandro Gil-Villegas

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 27 Apr 2023
AbstractforModelling the solid–liquid–vapour phase behaviour of n-alkanes in a TPT-1 framework | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Molecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids
Francisco Sastre & Felipe J. Blas

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 24 Jul 2023
AbstractforMolecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Dynamic modelling of the interfacial concentration profiles of fast chemical reactions in reactive liquid–liquid systems
Joe Hajjar & Sabine Enders

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 30 Jun 2023
AbstractforDynamic modelling of the interfacial concentration profiles of fast chemical reactions in reactive liquid–liquid systems | Full Text | References | PDF (2 MB) | EPUB
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Article
Influence of dispersive long-range interactions on transport and excess properties of simple mixtures
David Fertig & Simon Stephan

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 17 Jan 2023
AbstractforInfluence of dispersive long-range interactions on transport and excess properties of simple mixtures | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Interfacial properties of square-well chains from molecular dynamics simulation
Jesús Algaba, Agustin Morales-Aragon, Cristóbal Romero-Guzmán, Paula Gómez-Álvarez & Felipe J. Blas

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 05 Apr 2023
AbstractforInterfacial properties of square-well chains from molecular dynamics simulation | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Predictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations
Othonas A. Moultos & Ioannis N. Tsimpanogiannis

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 15 May 2023
AbstractforPredictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations | Full Text | References | PDF (2.7 MB) | EPUB
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Article
HIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres
Brian Ignacio Machorro-Martínez, Anthony B. Gutiérrez, Jacqueline Quintana, Julio C. Armas-Pérez, Paola Mendoza-Espinosa & Gustavo A. Chapela

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 26 Jun 2023
AbstractforHIV-1 immature virion network and icosahedral capsids self-assembly with patchy spheres | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
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Article
Integral equation theories for fluid with very short-range screened Coulomb plus power series interactions
S. Zhou & J. R. Solana

Originally published in Molecular Physics, Volume: 121, Number: 2 (17 Jan 2023)

Published online: 14 Dec 2022
AbstractforIntegral equation theories for fluid with very short-range screened Coulomb plus power series interactions | Full Text | References | PDF (2.9 MB) | EPUB
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