Molecular Dynamics Simulation Of Translational And Rotational Diffusion Of Liquid Isoquinoline

Ahmad, Norariza (2010) Molecular Dynamics Simulation Of Translational And Rotational Diffusion Of Liquid Isoquinoline. Masters thesis, Universiti Sains Malaysia.

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Abstract

Molecular dynamics (MD) simulations of isoquinoline in liquid phase were performed at several temperatures in the range of 300 to 365 K in order to investigate the evolution of translational and rotational diffusions with temperature. The intermolecular interactions are modeled using Coulombic plus Lennard-Jones potentials. The Lennard-Jones parameters are taken from the Optimized Potential of Liquid Simulation – All Atoms (OPLS-AA) force field. The computed vaporization enthalpies vary from 16.01 to 14.86 kcal.mol-1 from 300 to 365 K and are within 10.5-11.5 % of the experimental studies.

Item Type:	Thesis (Masters)
Subjects:	Q Science > QD Chemistry > QD1-999 Chemistry
Divisions:	Pusat Pengajian Sains Kimia (School of Chemistry) > Thesis
Depositing User:	ASM Ab Shukor Mustapa
Date Deposited:	01 Oct 2018 06:50
Last Modified:	12 Apr 2019 05:26
URI:	http://eprints.usm.my/id/eprint/42232

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