| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 6619641 | Fluid Phase Equilibria | 2015 | 29 Pages |
Abstract
- A framework to obtain accurate coarse-grained force fields is described.
- Force field parameters are presented for compounds of interest.
- A methodology to simulate bubble points of complex mixtures is proposed.
- The force fields are shown to be robust and transferrable.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Carmelo Herdes, Tim S. Totton, Erich A. Müller,