Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid

2007 ◽  
Vol 127 (11) ◽  
pp. 114511 ◽  
Author(s):  
Kazuaki Takahashi ◽  
Kenji Yasuoka ◽  
Tetsu Narumi
Keyword(s):  
Transport Coefficients ◽  
Lennard Jones ◽  
Cutoff Radius

scholarly journals Transport coefficients of the Lennard-Jones fluid close to the freezing line

2019 ◽  
Vol 151 (20) ◽  
pp. 204502 ◽  
Author(s):  
D. M. Heyes ◽  
D. Dini ◽  
L. Costigliola ◽  
J. C. Dyre
Keyword(s):  
Transport Coefficients ◽  
Lennard Jones

scholarly journals Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

2021 ◽  
Author(s):  
Michaela Heier ◽  
Felix Diewald ◽  
Martin Horsch ◽  
Kai Langenbach ◽  
Ralf Müller ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Saturation Pressure ◽  
Contact Angles ◽  
Surface Excess ◽  
Lennard Jones ◽  
Partial Wetting ◽  
Adsorbed Layers ◽  
Cutoff Radius ◽  
Fluid Interaction

A comprehensive molecular dynamics study of gas phase and supercritical fluid adsorption on planar walls in dispersive systems is presented. All interactions in the system are described with the Lennard-Jones truncated and shifted (LJTS) potential with a cutoff radius of 2.5 fluid diameters. The adsorption strength is characterized by the solid-fluid interaction energy and the wall density. Both parameters are varied systematically. The present work extends a previous study in which wetting in the same systems was investigated. Therefore, the contact angles are known for all studied systems. They include cases with total wetting as well as cases with partial wetting. The temperature varies between the triple point and 3 times the critical temperature of the LJTS fluid. For the systems with partial wetting, the adsorption is studied not only up to the saturation pressure but also in the metastable region. For all systems, the surface excess is determined as a function of pressure and temperature. Furthermore, data on the thickness and structure of the adsorbed layers is reported. In some of the systems, prewetting is observed.

Cutoff Radius Effect of Water Configuration Using the Wolf Method

2011 ◽  
Author(s):  
Kazuaki Takahashi ◽  
Tetsu Narumi ◽  
Kenji Yasuoka
Keyword(s):  
Diffusion Coefficient ◽  
Transport Coefficients ◽  
Homogeneous System ◽  
Liquid Structure ◽  
Bulk Water ◽  
Dynamics Simulation ◽  
Range Interaction ◽  
Reaction Field ◽  
Ewald Sum ◽  
Cutoff Radius

Molecular dynamics simulation has been applied for water to compare the Wolf method to the IPS method and the Ewald sum by evaluating the diffusion coefficient and liquid structure. In our previous study, we applied the IPS method for bulk water and found notable deviation of the radial distribution function g(r). The Wolf method gives a good estimation for the potential energy and the self-diffusion coefficient at a cutoff radius, rc, greater than 2.2 nm while avoiding the notable deviation of g(r) which appeared in the case of IPS. The distance dependent Kirkwood factor Gk(r) was also calculated, and the truncation of a long-range interaction of the cutofflike method (such as cutoff with or without the switch function and the reaction field) show serious shortcomings for dipole-dipole correlations in bulk water systems. This was observed by comparing the shape to that of the Ewald sum. Gk(r) of the cutofflike method greatly deviates from that of the Ewald sum. However, the discrepancy of Gk(r) for the Wolf method was found to be much less than that of other typical cutoff-like methods. We conclude that the Wolf method is an adequately accurate technique for estimating transport coefficients and the liquid structure of water in a homogeneous system at long cutoff distances.

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