Phase transitions of water at constant excess chemical potential An application of grand molecular dynamics

1994 ◽  
Vol 82 (1) ◽  
pp. 67-83 ◽  
Author(s):  
Jie Ji ◽  
B.Montgomery Pettitt
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Chemical Potential ◽  
Excess Chemical Potential

Structure, phase transitions and molecular dynamics in ferroelastic crystal pyrrolidinium hexachloroantimonate(V), [C4H8NH2][SbCl6]

2005 ◽  
Vol 7 (4) ◽  
pp. 381-390 ◽  
Author(s):  
Ryszard Jakubas ◽  
Beata Bednarska-Bolek ◽  
Jacek Zaleski ◽  
Wojciech Medycki ◽  
Krystyna Hołderna-Natkaniec ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Structure Phase

scholarly journals Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29394-29406
Author(s):  
Marco V. Velarde-Salcedo ◽  
Joel Sánchez-Badillo ◽  
Marco Gallo ◽  
Jorge López-Lemus
Keyword(s):  
Ionic Liquids ◽  
Chemical Potential ◽  
Molecular Simulations ◽  
Excess Chemical Potential

Excess chemical potential of thiophene in imidazolium-based ionic liquids [C4mim][BF4], [C4mim][Cl], [C4mim][Br], and [C4mim][CH3COO] determined by molecular simulations.

PMRD investigations of molecular dynamics and phase transitions in the liquid crystal 6CHBT

2009 ◽  
Vol 82 (2) ◽  
pp. 131-145 ◽  
Author(s):  
B.V.N. Phani Kumar ◽  
V. Satheesh ◽  
K. Venu ◽  
V.S.S. Sastry ◽  
R. Dabrowski
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Liquid Crystal

Gradient-Driven Diffusion Using Dual Control Volume Grand Canonical Molecular Dynamics (DCV-GCMD)

1995 ◽  
Vol 408 ◽  
Author(s):  
Frank Van Swol ◽  
Grant S. Heffelfinger
Keyword(s):  
Molecular Dynamics ◽  
Chemical Potential ◽  
Control Volume ◽  
Simulation Method ◽  
Steady State Mode ◽  
Transient Phenomena ◽  
Insertion And Deletion ◽  
Separate Control ◽  
Control Volumes ◽  
Grand Canonical

AbstractRecently we developed a new nonequilibrium molecular simulation method [1] that allows the direct study of interdiffusion in multicomponent mixtures. The method combines stochastic insertion and deletion moves characteristic of grand canonical (GC) simulations with molecular dynamics (MD) to control the chemical potential μi of a species i. Restricting the insertions and deletions to two separate control volumes (CV's) one can apply different μ's in distinct locations, and thus create chemical potential gradients. DCV-GCMD can be used to study transient phenomena such as the filling of micropores or used in steady-state mode to determine the diffusion coefficients in multicomponent fluid mixtures. We report on the effects of molecular interactions and demonstrate how in a sufficiently nonideal ternary mixture this can lead to up-hill or reverse diffusion. In addition we introduce a novel extension of DCV-GCMD that is specifically designed for the study of gradient-driven diffusion of molecules that are simply too large to be inserted and deleted.

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