scholarly journals Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

2020 ◽  
Vol 22 (3) ◽  
pp. 1682-1692 ◽  
Author(s):  
Oscar Y. Fajardo ◽  
Silvia Di Lecce ◽  
Fernando Bresme
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Interfacial Properties ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Structure Dynamics

A Coarse Grained (CG) model to investigate the structure, dynamics and interfacial properties of the [C2–8MIM][BF4] family of ionic liquids is proposed.

Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids

2017 ◽  
pp. 265-284
Author(s):  
Thorsten Köddermann ◽  
Martin R. Schenk ◽  
Marco Hülsmann ◽  
Andreas Krämer ◽  
Karl N. Kirschner ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Dynamics Simulation ◽  
Energy Profiles ◽  
Free Energy Profiles

scholarly journals Coarse-grained molecular dynamics study of the self-assembly of polyphilic bolaamphiphiles using the SAFT-γ Mie force field

2021 ◽  
Author(s):  
Maziar Fayaz-Torshizi ◽  
Erich A. Müller
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Molecular Models ◽  
Coarse Grained Molecular Dynamics

A methodology is outlined to parametrize coarse grained molecular models for the molecular dynamics simulation of liquid crystals.

scholarly journals On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

2016 ◽  
Vol 144 (14) ◽  
pp. 144702 ◽  
Author(s):  
J. M. Garrido ◽  
J. Algaba ◽  
J. M. Míguez ◽  
B. Mendiboure ◽  
A. I. Moreno-Ventas Bravo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Properties ◽  
Dynamics Simulation ◽  
Coarse Grained
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