Structure and phase behavior of high-density ice from molecular-dynamics simulations with the ReaxFF potential

Yuji Adachi; Kenichiro Koga

doi:10.1063/5.0016565

Structure and phase behavior of high-density ice from molecular-dynamics simulations with the ReaxFF potential

The Journal of Chemical Physics ◽

10.1063/5.0016565 ◽

2020 ◽

Vol 153 (11) ◽

pp. 114501

Author(s):

Yuji Adachi ◽

Kenichiro Koga

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

High Density ◽

Dynamics Simulations

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Molecular Dynamics Simulations on the Glass-to-liquid Transition in High Density Amorphous Ice

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2009.6057 ◽

2009 ◽

Vol 223 (9) ◽

pp. 1047-1062 ◽

Cited By ~ 2

Author(s):

Markus Seidl ◽

Thomas Loerting ◽

Gerhard Zifferer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

High Density ◽

Amorphous Ice ◽

Liquid Transition ◽

Dynamics Simulations

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Improved coarse-grain model to unravel the phase behavior of 1-alkyl-3-methylimidazolium-based ionic liquids through molecular dynamics simulations

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2020.04.063 ◽

2020 ◽

Vol 574 ◽

pp. 324-336 ◽

Cited By ~ 4

Author(s):

Emanuel A. Crespo ◽

Nicolas Schaeffer ◽

João A.P. Coutinho ◽

German Perez-Sanchez

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Coarse Grain ◽

Grain Model ◽

Dynamics Simulations

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Phase behavior of aqueous polyacrylic acid solutions using atomistic molecular dynamics simulations of model oligomers

Polymer ◽

10.1016/j.polymer.2017.03.007 ◽

2017 ◽

Vol 114 ◽

pp. 266-276 ◽

Cited By ~ 14

Author(s):

Ratna S. Katiyar ◽

Prateek K. Jha

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Polyacrylic Acid ◽

Acid Solutions ◽

Dynamics Simulations

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Molecular Dynamics Simulations Reveal the Impact of Compositional Asymmetry in Lipid Membranes on Phase Behavior and Leaflet Interactions

Biophysical Journal ◽

10.1016/j.bpj.2016.11.2049 ◽

2017 ◽

Vol 112 (3) ◽

pp. 377a

Author(s):

Michael D. Weiner ◽

Gerald W. Feigenson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Lipid Membranes ◽

Dynamics Simulations ◽

The Impact

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The use of two-phase molecular dynamics simulations to determine the phase behavior and critical point of propane molecular models

The Journal of Chemical Physics ◽

10.1063/1.3528117 ◽

2011 ◽

Vol 134 (2) ◽

pp. 024101 ◽

Cited By ~ 7

Author(s):

Sonal Patel ◽

W. Vincent Wilding ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Critical Point ◽

Molecular Models ◽

Two Phase ◽

Dynamics Simulations

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A force-field description of short-range repulsions for high density alkane molecular dynamics simulations

Journal of Computational Chemistry ◽

10.1002/jcc.20116 ◽

2004 ◽

Vol 25 (16) ◽

pp. 1953-1966 ◽

Cited By ~ 24

Author(s):

Joseph M. Hayes ◽

James C. Greer ◽

David A. Morton-Blake

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Short Range ◽

High Density ◽

Dynamics Simulations

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Phase behavior of polymer–nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/5.0038186 ◽

2021 ◽

Vol 154 (12) ◽

pp. 124903

Author(s):

Umashankar Erigi ◽

Umesh Dhumal ◽

Mukta Tripathy

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Dynamics Simulations

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High-density amorphous ice: Molecular dynamics simulations of the glass transition at 0.3 GPa

The Journal of Chemical Physics ◽

10.1063/1.3224857 ◽

2009 ◽

Vol 131 (11) ◽

pp. 114502 ◽

Cited By ~ 10

Author(s):

M. Seidl ◽

T. Loerting ◽

G. Zifferer

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Molecular Dynamics Simulations ◽

High Density ◽

Amorphous Ice ◽

Dynamics Simulations

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Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations

Macromolecules ◽

10.1021/acs.macromol.7b00522 ◽

2017 ◽

Vol 50 (14) ◽

pp. 5619-5626 ◽

Cited By ~ 6

Author(s):

Jonathan R. Brown ◽

Youngmi Seo ◽

Scott W. Sides ◽

Lisa M. Hall

Keyword(s):

Field Theory ◽

Molecular Dynamics ◽

Block Copolymers ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory ◽

Dynamics Simulations

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Oleic Acid Phase Behavior from Molecular Dynamics Simulations

Langmuir ◽

10.1021/la501962n ◽

2014 ◽

Vol 30 (35) ◽

pp. 10661-10667 ◽

Cited By ~ 35

Author(s):

J. Joel Janke ◽

W. F. Drew Bennett ◽

D. Peter Tieleman

Keyword(s):

Molecular Dynamics ◽

Oleic Acid ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Dynamics Simulations

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