Prathab, B. ; Aminabhavi, T. M. ; Parthasarathi, R. ; Subramanian, V. (2006) Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach Theoretical Chemistry Accounts, 117 (1). pp. 167-169. ISSN 1432-881X
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Official URL: http://link.springer.com/article/10.1007/s00214-00...
Related URL: http://dx.doi.org/10.1007/s00214-006-0156-7
Abstract
Molecular dynamics simulations have been carried out on different perfluoroalkyl methacrylates to predict their densities. Density calculations on selected perfluoroalkyl methacrylates have been performed using molecular dynamics in the NPT ensemble by employing COMPASS force field. The calculated density values compared quite well with the experimental data reported in the literature.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer Verlag. |
| Keywords: | Perfluorinated Methacrylates; COMPASS Force Field; NPT Ensemble |
| ID Code: | 107778 |
| Deposited On: | 01 Dec 2017 12:27 |
| Last Modified: | 01 Dec 2017 12:27 |
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