Evaluating rotation diffusion properties of molecules from short trajectories

2019 ◽  
Vol 21 (7) ◽  
pp. 3662-3668 ◽  
Author(s):  
Antonino Polimeno ◽  
Mirco Zerbetto
Keyword(s):  
Molecular Dynamics ◽  
Angular Momentum ◽  
Diffusion Tensor ◽  
Rotational Diffusion ◽  
Autocorrelation Functions ◽  
Efficient Approach ◽  
Rotational Diffusion Tensor ◽  
Diffusion Properties

An efficient approach is reported to estimate the rotational diffusion tensor of molecules from the global angular momentum autocorrelation functions obtained from short molecular dynamics trajectories.

Molecular motion and methyl group rotation barriers from 13C nmr relaxation times. Podacarpic acid derivatives

1982 ◽  
Vol 60 (10) ◽  
pp. 1173-1177 ◽  
Author(s):  
Helmut Beierbeck ◽  
John W. Easton ◽  
John K. Saunders ◽  
Russell A. Bell
Keyword(s):  
Diffusion Tensor ◽  
Rotational Diffusion ◽  
Relaxation Times ◽  
Nmr Relaxation ◽  
Time Data ◽  
Nmr Relaxation Times ◽  
Group Rotation ◽  
Rotational Diffusion Tensor ◽  
Nmr Relaxation Time ◽  
C Nmr

The 13C nmr relaxation time data for a number of compounds related to podocarpic acid are presented. The T1 values of these molecules were satisfactorily reproduced by application of Woessner's equations for an asymmetric top assuming that the preferred principal axis of the rotational diffusion tensor was either the preferred principal inertial axis or an axis containing the centre of mass and the heterosubstituent at C-4. The values for hindrance to rotation for the various methyl groups are given and their variations discussed.

Determination of the molecular rotational-diffusion tensor for liquid ethyl bromide

1982 ◽  
Vol 17 (5) ◽  
pp. 458-464
Author(s):  
V. A. Daragan ◽  
I. V. Zlokazova ◽  
N. K. Gaisin ◽  
Kh. Z. Khusainov
Keyword(s):  
Diffusion Tensor ◽  
Rotational Diffusion ◽  
Ethyl Bromide ◽  
Rotational Diffusion Tensor

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.

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