Molecular Dynamics Simulation Of Translational And Rotational Diffusion Of Liquid Isoquinoline
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...
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| Format: | Thesis |
| Language: | English |
| Published: |
2010
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| Online Access: | http://eprints.usm.my/42232/1/NORARIZA_AHMAD.pdf |
| Summary: | 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. |
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