Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. I. Solid–solid and solid–fluid equilibria

Bertrand Guillot; Yves Guissani

doi:10.1063/1.1431591

Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. I. Solid–solid and solid–fluid equilibria

The Journal of Chemical Physics ◽

10.1063/1.1431591 ◽

2002 ◽

Vol 116 (5) ◽

pp. 2047-2057 ◽

Cited By ~ 9

Author(s):

Bertrand Guillot ◽

Yves Guissani

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Chemical Reactivity ◽

Dynamics Simulations

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Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. II. The liquid–vapor coexistence curve

The Journal of Chemical Physics ◽

10.1063/1.1431592 ◽

2002 ◽

Vol 116 (5) ◽

pp. 2058-2066 ◽

Cited By ~ 2

Author(s):

Yves Guissani ◽

Bertrand Guillot

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Phase Behavior ◽

Chemical Reactivity ◽

Coexistence Curve ◽

Dynamics Simulations ◽

Liquid Vapor

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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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Studies of chemical reactivity in the condensed phase. IV. Density dependent molecular dynamics simulations of vibrational relaxation in simple liquids

The Journal of Chemical Physics ◽

10.1063/1.455341 ◽

1988 ◽

Vol 89 (11) ◽

pp. 6687-6696 ◽

Cited By ~ 67

Author(s):

J. K. Brown ◽

C. B. Harris ◽

John C. Tully

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Condensed Phase ◽

Vibrational Relaxation ◽

Chemical Reactivity ◽

Simple Liquids ◽

Density Dependent ◽

Dynamics Simulations ◽

Phase Iv

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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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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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Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Frontiers in Chemistry ◽

10.3389/fchem.2018.00070 ◽

2018 ◽

Vol 6 ◽

Cited By ~ 11

Author(s):

Juan P. Marcolongo ◽

Ari Zeida ◽

Jonathan A. Semelak ◽

Nicolás O. Foglia ◽

Uriel N. Morzan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Chemical Reactivity ◽

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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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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