Molecular Dynamics Study of Translational and Rotational Diffusion in Liquid Ortho-terphenyl

2006 ◽  
Vol 110 (1) ◽  
pp. 13-19 ◽  
Author(s):  
R. J. Berry ◽  
D. Rigby ◽  
D. Duan ◽  
M. Schwartz
Keyword(s):  
Molecular Dynamics ◽  
Rotational Diffusion ◽  
Translational And Rotational Diffusion

scholarly journals Diffusion Tensors of Arbitrary-Shaped Nanoparticles in Fluid by Molecular Dynamics Simulation

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Zi-Tong Zhang ◽  
Xin Zhao ◽  
Bing-Yang Cao
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Process ◽  
Diffusion Tensor ◽  
Rotational Diffusion ◽  
Md Simulations ◽  
Three Dimensions ◽  
Dynamics Simulation ◽  
Velocity Autocorrelation Function ◽  
Translational And Rotational Diffusion ◽  
Diffusion Tensors

AbstractThe anisotropic diffusive behavior of nanoparticles with complex shapes attracts great interest due to its potential applications in many fields ranging from bionics to aeronautic industry. Although molecular dynamics (MD) simulations are used widely to investigate nanoparticle diffusion properties, universal methods to describe the diffusion process comprehensively are still lacking. Here, we address this problem by introducing diffusion tensor as it can describe translational and rotational diffusion in three dimensions both individually and their coupling. We take carbon triple sphere suspended in argon fluid as our model system. The consistency of our results and velocity autocorrelation function(VAF) method validates our simulations. The coupling between translational and rotational diffusion is observed directly from analyzing diffusion tensor, and quantified by coupling diffusion coefficient. Our simulation reveals non-trivial effect of some factors in diffusion at nanoscale, which was not considered in previous theories. In addition to introducing an effective method to calculate the diffusion tensor in MD simulations, our work also provides insights for understanding the diffusion process of arbitrary-shaped particles in nanoengineering.

scholarly journals Rotational-Diffusion Propagator of the Intramolecular Proton–Proton Vector in Liquid Water: A Molecular Dynamics Study

2017 ◽  
Vol 121 (48) ◽  
pp. 10893-10905 ◽  
Author(s):  
W. A. Monika Madhavi ◽  
Samantha Weerasinghe ◽  
Konstantin I. Momot
Keyword(s):  
Molecular Dynamics ◽  
Liquid Water ◽  
Rotational Diffusion ◽  
Proton Proton

scholarly journals Modeling Macromolecular Crowding through Translational and Rotational Diffusion of Small Molecular Probes

2016 ◽  
Vol 110 (3) ◽  
pp. 50a
Author(s):  
Megan Currie ◽  
Brenden Berry ◽  
Taylor Ward ◽  
Erin D. Sheets ◽  
Ahmed A. Heikal
Keyword(s):  
Rotational Diffusion ◽  
Macromolecular Crowding ◽  
Molecular Probes ◽  
Translational And Rotational Diffusion
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