Calculation of diffusion coefficient of long chain molecules using molecular dynamics
IR@CMERI: CSIR- Central Mechanical Engineering Research Institute (CMERI), Durgapur
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| Title |
Calculation of diffusion coefficient of long chain molecules using molecular dynamics
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| Creator |
Chakraborty, Tanmoy
Hens, Abhiram Kulashrestha, Shashank Murmu, Naresh Chandra Banerjee, Priyabrata |
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| Subject |
Chemistry
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| Description |
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.
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| Publisher |
Elsevier
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| Date |
2015-05
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| Type |
Article
PeerReviewed |
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| Identifier |
Chakraborty, Tanmoy and Hens, Abhiram and Kulashrestha, Shashank and Murmu, Naresh Chandra and Banerjee, Priyabrata (2015) Calculation of diffusion coefficient of long chain molecules using molecular dynamics. Physica E: Low-dimensional Systems and Nanostructures, 69. pp. 371-377.
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| Relation |
http://cmeri.csircentral.net/187/
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