Molecular Simulation, Volume 45, Issue 4-5 (2019)

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Molecular Simulation, Volume 45, Issue 4-5 (2019)

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Water

Editorial

Editorial
Editorial
Jerome Delhommelle
Pages: 239-240
Published online: 08 Mar 2019
CitationforEditorial | Full Text | PDF (217.5 KB) | EPUB
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Articles

Article
Wang–Landau approach to the simulation of water clusters
Junqi Yin & David P. Landau
Pages: 241-248
Published online: 08 Aug 2018
AbstractforWang–Landau approach to the simulation of water clusters | Full Text | References | PDF (1.4 MB) | EPUB
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Article
Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
A. Simon, M. Rapacioli, E. Michoulier, L. Zheng, K. Korchagina & J. Cuny
Pages: 249-268
Published online: 12 Dec 2018
AbstractforContribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems | Full Text | References | PDF (3.3 MB) | EPUB
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Article
Conformational diversity in deprotonated water clusters and anharmonic infrared spectra
F. Calvo
Pages: 269-278
Published online: 26 Aug 2018
AbstractforConformational diversity in deprotonated water clusters and anharmonic infrared spectra | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Modelling water with simple Mercedes-Benz models
Tomaz Urbic
Pages: 279-294
Published online: 01 Aug 2018
AbstractforModelling water with simple Mercedes-Benz models | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Calculation of the surface tension of water: 40 years of molecular simulations
Aziz Ghoufi & Patrice Malfreyt
Pages: 295-303
Published online: 26 Aug 2018
AbstractforCalculation of the surface tension of water: 40 years of molecular simulations | Full Text | References | PDF (1.4 MB) | EPUB
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Article
Specific properties of supercooled water in light of water anomalies
Victor Teboul & Ariadni P. Kerasidou
Pages: 304-309
Published online: 03 Aug 2018
AbstractforSpecific properties of supercooled water in light of water anomalies | Full Text | References | PDF (1,007.2 KB) | EPUB
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Article
A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations
Shalini J. Rukmani, Grit Kupgan, Dylan M. Anstine & Coray M. Colina
Pages: 310-321
Published online: 12 Oct 2018
AbstractforA molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations | Full Text | References | PDF (3.2 MB) | EPUB | Supplemental
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Article
Using limiting activity coefficients to efficiently evaluate the ability of fixed-charge force fields to model miscible water plus cosolvent mixtures
Garrett E. Long, Pratik Dhakal, Bryce N. Redeker & Andrew S. Paluch
Pages: 322-335
Published online: 11 Oct 2018
AbstractforUsing limiting activity coefficients to efficiently evaluate the ability of fixed-charge force fields to model miscible water plus cosolvent mixtures | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems
A. Rahbari, R. Hens, S. H. Jamali, M. Ramdin, D. Dubbeldam & T. J. H. Vlugt
Pages: 336-350
Published online: 28 Nov 2018
AbstractforEffect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Open Access
Article
Soret coefficients and thermal conductivities of alkali halide aqueous solutions via non-equilibrium molecular dynamics simulations
Silvia Di Lecce & Fernando Bresme
Pages: 351-357
Published online: 13 Jun 2018
AbstractforSoret coefficients and thermal conductivities of alkali halide aqueous solutions via non-equilibrium molecular dynamics simulations | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Surface of aqueous solutions of alkali halides: layer by layer analysis
Jiří Škvára & Ivo Nezbeda
Pages: 358-372
Published online: 07 Nov 2018
AbstractforSurface of aqueous solutions of alkali halides: layer by layer analysis | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field
Giuseppe Cassone, Fabrizio Creazzo & Franz Saija
Pages: 373-380
Published online: 26 Aug 2018
AbstractforIonic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field | Full Text | References | PDF (1.5 MB) | EPUB
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Article
Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions
Marshall T. McDonnell & David J. Keffer
Pages: 381-393
Published online: 13 Dec 2018
AbstractforReactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations
Atanu K. Metya & Jayant K. Singh
Pages: 394-402
Published online: 26 Aug 2018
AbstractforIce adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Molecular-scale simulations of organic compounds on ice: application to atmospheric and interstellar sciences
Sylvain Picaud & Pál Jedlovszky
Pages: 403-416
Published online: 06 Aug 2018
AbstractforMolecular-scale simulations of organic compounds on ice: application to atmospheric and interstellar sciences | Full Text | References | PDF (2.4 MB) | EPUB
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Article
Thermally triggered nanorocket from double-walled carbon nanotube in water
Matteo Fasano, Alessandro Crisafulli, Annalisa Cardellini, Luca Bergamasco, Eliodoro Chiavazzo & Pietro Asinari
Pages: 417-424
Published online: 22 Oct 2018
AbstractforThermally triggered nanorocket from double-walled carbon nanotube in water | Full Text | References | PDF (1.7 MB) | EPUB
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Article
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F. M. Franco, Marcelle B. de M. Spera, Máté Erdős & Ioannis G. Economou
Pages: 425-453
Published online: 06 Sep 2018
AbstractforSelf-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
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Article
Contact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation
Ilham Essafri, Jean-Christophe Le breton, Arnaud Saint-Jalmes, Armand Soldera, Anthony Szymczyk, Patrice Malfreyt & Aziz Ghoufi
Pages: 454-461
Published online: 30 Jul 2018
AbstractforContact angle and surface tension of water on a hexagonal boron nitride monolayer: a methodological investigation | Full Text | References | PDF (1.8 MB) | EPUB
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Article
Molecular simulation study of the heat capacity of metastable water between 100 and 300 K
J. Puibasset, P. Judeinstein & J.-M. Zanotti
Pages: 462-465
Published online: 25 Oct 2018
AbstractforMolecular simulation study of the heat capacity of metastable water between 100 and 300 K | Full Text | References | PDF (993.5 KB) | EPUB
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Article
Accuracy and precision of simulated free energies: water permeation of hydrated DPPC bilayers as a paradigm
Bilkiss B. Issack & Gilles H. Peslherbe
Pages: 466-473
Published online: 07 Feb 2019
AbstractforAccuracy and precision of simulated free energies: water permeation of hydrated DPPC bilayers as a paradigm | Full Text | References | PDF (1.3 MB) | EPUB
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