On the Treatment of Electrostatic Interactions of Non-spherical Molecules in Equation of State Models

作者: Stephan Korden , Nguyen Van Nhu , Jadran Vrabec , Joachim Gross , Kai Leonhard

DOI: 10.1080/1539445X.2011.599701

关键词:

摘要: For predictive applications, equation of state (EOS) models have to describe all relevant physical interactions accurately. In this contribution, the vapor–liquid equilibria various dipolar two-center Lennard-Jones model molecules are determined by molecular simulation, as function elongation and deflection angle dipole. It is shown that present PC-SAFT-based EOS require additional adjustable parameters in order orientational effects dipole-moment. We extensions avoid apply extended equations systems real molecules.

参考文章(45)
Mahendra Singh, Kai Leonhard, Klaus Lucas, Making equation of state models predictive: Part 1: Quantum chemical computation of molecular properties Fluid Phase Equilibria. ,vol. 258, pp. 16- 28 ,(2007) , 10.1016/J.FLUID.2007.05.021
Keith E. Gubbins, C.G. Joslin, C. G. Gray, Theory of molecular fluids Clarendon Press. ,(1984)
I. L. Muntean, E. Elts, M. Buchholz, H. -J. Bungartz, Grid-Supported Simulation of Vapour-Liquid Equilibria with GridSFEA international conference on computational science. pp. 45- 55 ,(2008) , 10.1007/978-3-540-69384-0_10
Klaus Lucas, Molecular Models for Fluids ,(2007)
Kai Leonhard, Nguyen Van Nhu, Klaus Lucas, Making equation of state models predictive: Part 2: An improved PCP-SAFT equation of state Fluid Phase Equilibria. ,vol. 258, pp. 41- 50 ,(2007) , 10.1016/J.FLUID.2007.05.019
M. C. Wojcik, K. E. Gubbins, Pure quadrupolar dumbbell fluids. Theory and simulation The Journal of Physical Chemistry. ,vol. 88, pp. 6559- 6566 ,(1984) , 10.1021/J150670A018
Eirini K. Karakatsani, Ioannis G. Economou, Perturbed Chain-Statistical Associating Fluid Theory Extended to Dipolar and Quadrupolar Molecular Fluids Journal of Physical Chemistry B. ,vol. 110, pp. 9252- 9261 ,(2006) , 10.1021/JP056957B
Feelly Tumakaka, Gabriele Sadowski, Application of the Perturbed-Chain SAFT equation of state to polar systems Fluid Phase Equilibria. ,vol. 217, pp. 233- 239 ,(2004) , 10.1016/J.FLUID.2002.12.002