Monte Carlo simulations of squalane in the Gibbs ensemble |
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| Institution: | 1. Institut Français du Pétrole, 1-4, Avenue de Bois-Préau, 92506 Rueil-Malmaison Cedex, France;2. Laboratoire de Chimie Physique des Matériaux Amorphes, Université Paris-Sud, Bâtiment 490, 91405 Orsay, France;1. Centro de Investigação em Química, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;2. CICECO, Department of Chemistry, University of Aveiro, Campus Universitário de Santiago, P-3810-193 Aveiro, Portugal;1. Department of Physical Chemistry, University of Rostock, 18059, Rostock, Germany;2. Faculty of Interdisciplinary Research, Competence Centre CALOR, University of Rostock, 18059, Rostock, Germany;3. Chemical Department, Samara State Technical University, 443100, Samara, Russia;4. School of Material Science & Engineering, Guangxi Key Laboratory of Information Materials and Guangxi Collaborative Innovation Centre of Structure and Property for New Energy and Materials, Guilin University of Electronic Technology, Guilin, 541004, PR China;1. Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;2. Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD 21250, USA |
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| Abstract: | We investigate the liquid–vapour coexistence curve of 2,6,10,15,19,23-hexamethyltetracosane (squalane) near the critical point with a new Lennard–Jones parameter set and compare our results to existing simulation data as well as to recent experimental vapour pressure data. Comparison of the liquid–vapour coexistence curve to previous simulation data reveals that this new force field, which includes tail corrections to the truncation of the non-bonded interactions increases the liquid density. We determine the critical temperature to 829 K and 825 K (with roughly 1% error) for two different system sizes, 72 and 108 molecules, and the critical density to 0.211 g/cm3 and 0.228 g/cm3, respectively. We extrapolate experimental vapour pressure data by use of Antoine's law to the temperature range covered by simulation and yield good agreement between simulation and experiment. We note that the vapour pressure in simulation is essentially governed by the ideal vapour pressure. |
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