Quantitative relationships between intermolecular interaction and damping parameters of irganox-1035/NBR hybrids: A combination of experiments, molecular dynamics simulations, and linear regression analyses

2018 ◽  
Vol 135 (17) ◽  
pp. 46202 ◽  
Author(s):  
Jing Zhu ◽  
Xiuying Zhao ◽  
Li Liu ◽  
Meng Song ◽  
Sizhu Wu
Keyword(s):  
Molecular Dynamics ◽  
Linear Regression ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interaction ◽  
Regression Analyses ◽  
Dynamics Simulations

Acceleration of molecular dynamics simulation of multiphase systems on GPU

2012 ◽  
Vol 9 (2) ◽  
pp. 76-79
Author(s):  
D.F. Marin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Intermolecular Interaction ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Lennard Jones ◽  
Multiphase Systems ◽  
And Performance ◽  
Dynamics Simulations

The paper presents results on acceleration of molecular dynamics simulations with the usage of GPUs. A system of water molecules is considered as an example of polar liquid. The intermolecular interaction is modeled with the usage of Coulomb and truncated Lennard-Jones potentials. Results of computational experiments on acceleration and performance of the developed code are presented.

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