Calculation of diffusion coefficient of long chain molecules using molecular dynamics

被引：63

作者：

Chakraborty, Tanmoy ^{[1
]}

Hens, Abhiram ^{[2
]}

Kulashrestha, Shashank ^{[3
]}

Murmu, Naresh Chandra ^{[4
]}

Banerjee, Priyabrata ^{[4
]}

机构：

[1] CSIR, Cent Mech Engn Res Inst, Chem & Biomimet, Durgapur, India

[2] CSIR, Cent Mech Engn Res Inst, AcSIR, Durgapur, India

[3] Dr Ambedkar Inst Technol Handicapped, Dept Chem Engn, Kanpur, Uttar Pradesh, India

[4] CSIR, Cent Mech Engn Res Inst, Surface Engn & Tribol Grp, Durgapur, India

来源：

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2015年 / 69卷

关键词：

Diffusion coefficients; Forcefields; COMPASS; UFF; Molecular dynamics; DIP-PEN NANOLITHOGRAPHY; COMPASS FORCE-FIELD; IRREVERSIBLE-PROCESSES; PARAMETERIZATION; VALIDATION; MECHANICS; MOTION; FLUIDS;

D O I：

10.1016/j.physe.2015.01.008

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Molecular dynamics (MD) is a powerful tool for calculating several thermo-physical properties of wide range of materials. In this study, the diffusivities (D) of two widely used long chain molecules MHA and ODT are calculated at various temperatures using MD simulations coupled with Einstein relationship. Four different kinds of forcefields COMPASS, UFF, CVFF and PCFF are employed in the MD simulation and the results are compared. Diffusivity values are evaluated in a humid environment in presence of water molecules. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：371 / 377

页数：7

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