scholarly journals Coarse-graining MARTINI model for molecular-dynamics simulations of the wetting properties of graphitic surfaces with non-ionic, long-chain, and T-shaped surfactants

2012 ◽  
Vol 137 (9) ◽  
pp. 094904 ◽  
Author(s):  
Danilo Sergi ◽  
Giulio Scocchi ◽  
Alberto Ortona
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Coarse Graining ◽  
Wetting Properties ◽  
Dynamics Simulations ◽  
Long Chain

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2872-2882
Author(s):  
Muhammad Anwar ◽  
Richard S. Graham
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Long Chains

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration.

scholarly journals Systematic approach for wettability prediction using molecular dynamics simulations

Soft Matter ◽  
2020 ◽  
Vol 16 (17) ◽  
pp. 4299-4310 ◽  
Author(s):  
Ahmed Jarray ◽  
Herman Wijshoff ◽  
Jurriaan A. Luiken ◽  
Wouter K. den Otter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Systematic Approach ◽  
Efficient Approach ◽  
Wetting Properties ◽  
Fast Screening ◽  
Dynamics Simulations

An efficient approach for fast screening of liquids in terms of their wetting properties.

A test of systematic coarse-graining of molecular dynamics simulations: Transport properties

2013 ◽  
Vol 139 (9) ◽  
pp. 094107 ◽  
Author(s):  
Chia-Chun Fu ◽  
Pandurang M. Kulkarni ◽  
M. Scott Shell ◽  
L. Gary Leal
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Coarse Graining ◽  
Dynamics Simulations

scholarly journals The Effect of Cholesterol on Short- and Long-Chain Monounsaturated Lipid Bilayers as Determined by Molecular Dynamics Simulations and X-Ray Scattering

2008 ◽  
Vol 95 (6) ◽  
pp. 2792-2805 ◽  
Author(s):  
Norbert Kučerka ◽  
Jason D. Perlmutter ◽  
Jianjun Pan ◽  
Stephanie Tristram-Nagle ◽  
John Katsaras ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
X Ray ◽  
X Ray Scattering ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Ray Scattering
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