An assessment of the sigma enlarging bridge function for a Lennard-Jones solution using a solvent-solvent correlation function obtained from molecular dynamics simulation

2019 ◽  
Vol 290 ◽  
pp. 111167 ◽  
Author(s):  
Tatsuhiko Miyata ◽  
Yu Ogasawara ◽  
Takahiro Fujii ◽  
Daigo Yano ◽  
Yuki Ebato
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Bridge Function ◽  
Lennard Jones ◽  
Solvent Solvent

Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(iii) cation: experimental aspects and molecular dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (11) ◽  
pp. 9096-9105 ◽  
Author(s):  
Gholam Hossien Rounaghi ◽  
Mostafa Gholizadeh ◽  
Fatemeh Moosavi ◽  
Iman Razavipanah ◽  
Hossein Azizi-Toupkanloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Molecular Dynamics Simulation ◽  
Pair Correlation ◽  
Molar Conductance ◽  
Methanol Solution ◽  
Dynamics Simulation ◽  
Aqueous Solvent ◽  
Different Temperatures ◽  
Kryptofix 22Dd

The variation of molar conductance versus mole ratio for (kryptofix 22DD·La)3+ complex in methanol solution at different temperatures is in accordance with the variation of pair correlation function of oxygen atoms.

A molecular dynamics simulation of the Lennard‐Jones liquid–vapor interface

1988 ◽  
Vol 89 (6) ◽  
pp. 3789-3792 ◽  
Author(s):  
M. J. P. Nijmeijer ◽  
A. F. Bakker ◽  
C. Bruin ◽  
J. H. Sikkenk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Lennard Jones ◽  
Liquid Vapor
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