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Journal Articles

Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems

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Jaehyeok Jin, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124114 (2025)
https://doi.org/10.1063/5.0254388
Published: March 2025
View articletitled, Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems
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Journal Articles

Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces

Open Access
Jihong Shi, Maxwell Fulford, Matteo Salvalaglio, Carla Molteni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054714 (2025)
https://doi.org/10.1063/5.0240795
Published: February 2025
View articletitled, Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces
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Journal Articles

Entropy-based methods for formulating bottom-up ultra-coarse-grained models

Editor’s PickOpen Access
Patrick G. Sahrmann, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044102 (2025)
https://doi.org/10.1063/5.0244427
Published: January 2025
View articletitled, Entropy-based methods for formulating bottom-up ultra-coarse-grained models
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Journal Articles

Molecular dynamics studies of knotted polymers

Open Access
Mark DelloStritto, Cristian Micheletti, Michael L. Klein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244904 (2024)
https://doi.org/10.1063/5.0237773
Published: December 2024
View articletitled, Molecular dynamics studies of knotted polymers
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Journal Articles

Reparameterization of the mW model to accurately predict the experimental phase diagram of methane hydrate

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Dongliang Jin, Jing Zhong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174504 (2024)
https://doi.org/10.1063/5.0228522
Published: November 2024
View articletitled, Reparameterization of the mW model to accurately predict the experimental phase diagram of methane hydrate
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Journal Articles

Accurate nuclear quantum statistics on machine-learned classical effective potentials

Open Access
Iryna Zaporozhets, Félix Musil, Venkat Kapil, Cecilia Clementi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134102 (2024)
https://doi.org/10.1063/5.0226764
Published: October 2024
View articletitled, Accurate nuclear quantum statistics on machine-learned classical effective potentials
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Journal Articles

Film swelling and contaminant adsorption at polymer coated surfaces: Insights from density functional theory

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Laura J. Douglas Frink, Frank van Swol, Anthony P. Malanoski, Dimiter N. Petsev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114710 (2024)
https://doi.org/10.1063/5.0225085
Published: September 2024
View articletitled, Film swelling and contaminant adsorption at polymer coated surfaces: Insights from density functional theory
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Journal Articles

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

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Tianshi Che, Yang Zhou, Xiaoying Han, Habib N. Najm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084107 (2024)
https://doi.org/10.1063/5.0218471
Published: August 2024
View articletitled, Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations
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Journal Articles

Expanding density-correlation machine learning representations for anisotropic coarse-grained particles

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Arthur Lin, Kevin K. Huguenin-Dumittan, Yong-Cheol Cho, Jigyasa Nigam, Rose K. Cersonsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074112 (2024)
https://doi.org/10.1063/5.0210910
Published: August 2024
View articletitled, Expanding density-correlation machine learning representations for anisotropic coarse-grained particles
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Journal Articles

Dissipative particle dynamics for coarse-grained models

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Tine Curk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174115 (2024)
https://doi.org/10.1063/5.0197112
Published: May 2024
View articletitled, Dissipative particle dynamics for coarse-grained models
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Journal Articles

Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules

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Melissa K. Meinel, Florian Müller-Plathe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174108 (2024)
https://doi.org/10.1063/5.0200790
Published: May 2024
View articletitled, Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules
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Includes: Supplementary data
Journal Articles

A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions

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Susumu Okazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174111 (2024)
https://doi.org/10.1063/5.0204129
Published: May 2024
View articletitled, A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions
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Journal Articles

Pattern dynamics of density and velocity fields in segregation of fluid mixtures

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Prasenjit Das, Awadhesh Kumar Dubey, Sanjay Puri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154507 (2024)
https://doi.org/10.1063/5.0203489
Published: April 2024
View articletitled, Pattern dynamics of density and velocity fields in segregation of fluid mixtures
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Journal Articles

Unraveling thermodynamic anomalies of water: A molecular simulation approach to probe the two-state theory with atomistic and coarse-grained water models

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Aswin V. Muthachikavil, Gang Sun, Baoliang Peng, Hajime Tanaka, Georgios M. Kontogeorgis, Xiaodong Liang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154505 (2024)
https://doi.org/10.1063/5.0194036
Published: April 2024
View articletitled, Unraveling thermodynamic anomalies of water: A molecular simulation approach to probe the two-state theory with atomistic and coarse-grained water models
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Includes: Supplementary data
Journal Articles

Development of anisotropic force fields for homopolymer melts at the mesoscale

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Roland Leonel Nkepsu Mbitou, Alain Dequidt, Florent Goujon, Benoit Latour, Julien Devémy, Nicolas Martzel, Patrice Hauret, Patrice Malfreyt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064910 (2024)
https://doi.org/10.1063/5.0187040
Published: February 2024
View articletitled, Development of anisotropic force fields for homopolymer melts at the mesoscale
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Includes: Supplementary data
Journal Articles

Erratum: “Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields” [J. Chem. Phys. 158, 194107 (2023)]

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Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 069901 (2024)
https://doi.org/10.1063/5.0199319
Published: February 2024
View articletitled, Erratum: “Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields” [J. Chem. Phys. 158, 194107 (2023)]
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Journal Articles

A bond swap algorithm for simulating dynamically crosslinked polymers

Editor’s PickFree
Peilin Rao, Xiuyang Xia, Ran Ni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 061102 (2024)
https://doi.org/10.1063/5.0186553
Published: February 2024
View articletitled, A bond swap algorithm for simulating dynamically crosslinked polymers
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Journal Articles

Capillary filling of star polymer melts in nanopores

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Jianwei Zhang, Jinyu Lei, Pu Feng, George Floudas, Guangzhao Zhang, Jiajia Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054903 (2024)
https://doi.org/10.1063/5.0188955
Published: February 2024
View articletitled, Capillary filling of star polymer melts in nanopores
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Includes: Supplementary data
Journal Articles

Polymeric surfactants at liquid–liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture

Open Access
Jonathan G. Coldstream, Philip J. Camp, Daniel J. Phillips, Peter J. Dowding
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054902 (2024)
https://doi.org/10.1063/5.0189156
Published: February 2024
View articletitled, Polymeric surfactants at liquid–liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture
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Journal Articles

Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms

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Julian Konrad, Dirk Zahn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024111 (2024)
https://doi.org/10.1063/5.0180355
Published: January 2024
View articletitled, Bottom-to-top modeling of epoxy resins: From atomic models to mesoscale fracture mechanisms
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Includes: Supplementary data