Insight From Molecular Dynamics Simulations on the Crystallization Tendency of Indomethacin Polymorphs in the Undercooled Liquid State

2020 ◽  
Vol 109 (2) ◽  
pp. 1086-1095 ◽  
Author(s):  
Joseph Gerges ◽  
Frederic Affouard
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Undercooled Liquid ◽  
Dynamics Simulations ◽  
Crystallization Tendency

Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (12) ◽  
pp. 6690-6697 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Crystalline State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Linear Alcohols ◽  
Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

Structures of a Magnetorheological Fluid

2001 ◽  
Vol 15 (06n07) ◽  
pp. 851-858 ◽  
Author(s):  
G. L. Gulley ◽  
R. Tao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Drag Force ◽  
Liquid State ◽  
Magnetorheological Fluid ◽  
Viscous Drag ◽  
Viscous Drag Force ◽  
Brownian Force ◽  
Dynamics Simulations ◽  
Two Parameters

Molecular dynamics simulations were carried out to find the underlying structures of a Magnetorheological (MR) fluid while taking into account dipolar forces, viscous drag, and the Brownian force. Three different structures were found: the bct lattice, chains, and a liquid state. The conditions under which these structures are found is based on two parameters A and B which are the ratios of the dipolar force to the viscous drag force and the Brownian force to the dipolar force respectively.

Ewald artifacts in liquid state molecular dynamics simulations

1996 ◽  
Vol 105 (10) ◽  
pp. 4289-4293 ◽  
Author(s):  
Paul E. Smith ◽  
B. Montgomery Pettitt
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Dynamics Simulations

Predicted melt curve and liquid-state transport properties of TATB from molecular dynamics simulations

2018 ◽  
Vol 44 (8) ◽  
pp. 613-622 ◽  
Author(s):  
Nithin Mathew ◽  
Matthew P. Kroonblawd ◽  
Tommy Sewell ◽  
Donald L. Thompson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Liquid State ◽  
Dynamics Simulations
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