Monte Carlo Simulation Methods for Computing Liquid-Vapor Saturation Properties of Model Systems
Rane, KS; Murali, S; Errington, JR
| HERO ID | 2911319 |
|---|---|
| In Press | No |
| Year | 2013 |
| Title | Monte Carlo Simulation Methods for Computing Liquid-Vapor Saturation Properties of Model Systems |
| Authors | Rane, KS; Murali, S; Errington, JR |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 9 |
| Issue | 6 |
| Page Numbers | 2552-2566 |
| Abstract | We discuss molecular simulation methods for computing the phase coexistence properties of complex molecules. The strategies that we pursue are histogram-based approaches in which thermodynamic properties are related to relevant probability distributions. We first outline grand canonical and isothermal-isobaric methods for directly locating a saturation point at a given temperature. In the former case, we show how reservoir and growth expanded ensemble techniques can be used to facilitate the creation and insertion of complex molecules within a grand canonical simulation. We next focus on grand canonical and isothermal-isobaric temperature expanded ensemble techniques that provide a means to trace saturation lines over a wide range of temperatures. To demonstrate the utility of the strategies introduced here, we present phase coexistence data for a series of molecules, including n-octane, cyclohexane, water, 1-propanol, squalane, and pyrene. Overall, we find the direct grand canonical approach to be the most effective means to directly locate a coexistence point at a given temperature and the isothermal-isobaric temperature expanded ensemble scheme to provide the most effective means to follow a saturation curve to low temperature. |
| Doi | 10.1021/ct400074p |
| Pmid | 26583852 |
| Wosid | WOS:000320484500005 |
| Is Certified Translation | No |
| Dupe Override | No |
| Comments | Scopus URL: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84879116364&doi=10.1021%2fct400074p&partnerID=40&md5=19d977818619eff8a05aecbd3a0741c2 |
| Is Public | Yes |
| Language Text | English |