dorsal/arxiv
View SchemaPhase Coexistence Properties of Polarizable Stockmayer Fluids
| Authors | Kenji Kiyohara, Keith E. Gubbins, Athanassios Z. Panagiotopoulos |
|---|---|
| Categories | |
| ArXiv ID | physics/9610022 |
| URL | https://arxiv.org/abs/physics/9610022 |
| DOI | 10.1063/1.473082 |
Abstract
We report the phase coexistence properties of polarizable Stockmayer fluids of reduced permanent dipoles equal to 1.0 and 2.0 and reduced polarizabilities equal to 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte Carlo simulations with the histogram reweighting method. In the histogram reweighting method, the distributions of density and energy calculated in Grand Canonical Monte Carlo simulations are stored in histograms and analyzed to construct the grand canonical partition function of the system. All thermodynamic properties are calculated from the grand partition function. The results are compared with Wertheim's renormalization perturbation theory. Deviations between theory and simulation results for the coexistence envelope are near 2% for the lower dipole moment and 10 % for the higher dipole moment we studied.
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"abstract": "We report the phase coexistence properties of polarizable Stockmayer fluids\nof reduced permanent dipoles equal to 1.0 and 2.0 and reduced polarizabilities\nequal to 0.00, 0.03, and 0.06, calculated by a series of grand canonical Monte\nCarlo simulations with the histogram reweighting method. In the histogram\nreweighting method, the distributions of density and energy calculated in Grand\nCanonical Monte Carlo simulations are stored in histograms and analyzed to\nconstruct the grand canonical partition function of the system. All\nthermodynamic properties are calculated from the grand partition function. The\nresults are compared with Wertheim\u0027s renormalization perturbation theory.\nDeviations between theory and simulation results for the coexistence envelope\nare near 2% for the lower dipole moment and 10 % for the higher dipole moment\nwe studied.",
"arxiv_id": "physics/9610022",
"authors": [
"Kenji Kiyohara",
"Keith E. Gubbins",
"Athanassios Z. Panagiotopoulos"
],
"categories": [
"physics.chem-ph",
"cond-mat.soft",
"cond-mat.stat-mech",
"physics.comp-ph"
],
"doi": "10.1063/1.473082",
"title": "Phase Coexistence Properties of Polarizable Stockmayer Fluids",
"url": "https://arxiv.org/abs/physics/9610022"
},
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