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

2011 ◽  
Vol 134 (2) ◽  
pp. 024101 ◽  
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

The shifted reflective boundary for the study of two-phase systems with molecular dynamics simulations

2008 ◽  
Vol 106 (1) ◽  
pp. 43-56
Author(s):  
Geert Van den Branden ◽  
Martine Baelmans ◽  
William D’haeseleer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Phase ◽  
Phase Systems ◽  
Dynamics Simulations

scholarly journals Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

2018 ◽  
Vol 20 (44) ◽  
pp. 27838-27848 ◽  
Author(s):  
Christopher D. Daub ◽  
Natalie M. Cann ◽  
D. Bratko ◽  
Alenka Luzar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amorphous Silica ◽  
Aqueous Electrolyte ◽  
Nonequilibrium Molecular Dynamics ◽  
Molecular Models ◽  
Electrokinetic Flow ◽  
Silica Nanotubes ◽  
Dynamics Simulations ◽  
Pressure Driven Flow

We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models.

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