Janecek, Jiri and Krienke, Hartmut and Schmeer, Georg (2006) Interfacial properties of cyclic hydrocarbons: A Monte Carlo study. JOURNAL OF PHYSICAL CHEMISTRY B, 110 (13). pp. 6916-6923. ISSN 1520-6106,
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The Monte Carlo technique is used to study the vapor-liquid inter-face of cyclopentane, cyclohexane, and benzene. The OPLS and TraPPE potential fields are compared in the temperature range from 298.15 to 348.15 K (273.15-298.15 K for C5H10). A new method for the treatment of the long-range interactions in inhomogeneous simulations is used. When this new method is employed, the obtained values of saturated liquid density and of enthalpy of vaporization are equal to those obtained using the bulk isothermal-isobaric Monte Carlo technique. The values of surface tension become independent of the cutoff distance and they are significantly larger than those when only simple spherical truncation of intermolecular interactions is used.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | LIQUID-VAPOR INTERFACE; MOLECULAR-DYNAMICS SIMULATIONS; UNITED-ATOM DESCRIPTION; INTERMOLECULAR POTENTIAL FUNCTIONS; LONG-RANGE CORRECTIONS; LENNARD-JONES FLUID; PHASE-EQUILIBRIA; TRANSFERABLE POTENTIALS; SURFACE-TENSION; COMPUTER-SIMULATION; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Alumni or Retired Professors > Prof. Dr. Georg Schmeer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 16 Feb 2021 10:06 |
| Last Modified: | 16 Feb 2021 10:06 |
| URI: | https://pred.uni-regensburg.de/id/eprint/34700 |
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