scholarly journals Lennard-Jones systems near solid walls: Computing interfacial free energies from molecular simulation methods

2013 ◽  
Vol 139 (8) ◽  
pp. 084705 ◽  
Author(s):  
Ronald Benjamin ◽  
Jürgen Horbach
Keyword(s):  
Molecular Simulation ◽  
Simulation Methods ◽  
Free Energies ◽  
Lennard Jones ◽  
Interfacial Free Energies ◽  
Solid Walls

On simulation methods to compute surface and interfacial free energies of disordered solids

2002 ◽  
Vol 116 (19) ◽  
pp. 8547 ◽  
Author(s):  
Gregory Grochola ◽  
Salvy P. Russo ◽  
Ian K. Snook ◽  
Irene Yarovsky
Keyword(s):  
Simulation Methods ◽  
Free Energies ◽  
Disordered Solids ◽  
Interfacial Free Energies

Crystal-melt interfacial free energies in metals: fcc versus bcc

2004 ◽  
Vol 69 (2) ◽  
Author(s):  
D. Y. Sun ◽  
M. Asta ◽  
J. J. Hoyt ◽  
M. I. Mendelev ◽  
D. J. Srolovitz
Keyword(s):  
Free Energies ◽  
Interfacial Free Energies

Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods

2017 ◽  
Vol 24 (1) ◽  
Author(s):  
Jakub Škoda ◽  
Miroslav Pospíšil ◽  
Petr Kovář ◽  
Klára Melánová ◽  
Jan Svoboda ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Geometry Optimization ◽  
Simulation Methods ◽  
Zirconium Sulfophenylphosphonate

scholarly journals Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1319-1330
Author(s):  
Chia-Hao Su ◽  
Hui-Lung Chen ◽  
Shih-Jye Sun ◽  
Shin-Pon Ju ◽  
Tsu-Hsun Hou ◽  
...  
Keyword(s):  
Phase Separation ◽  
Stearic Acid ◽  
Buffer Layer ◽  
Molecular Simulation ◽  
Growth Mechanism ◽  
Terephthalic Acid ◽  
Three Dimensional ◽  
Layer By Layer ◽  
Simulation Methods ◽  
Growth Mechanisms

The terephthalic acid (TPA) supramolecular growth mechanisms on the stearic acid (STA) buffer layer, such as the phase separation and layer-by-layer (LBL) mechanisms, were considered by molecular simulations.

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