Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Aldehydes, Ketones, and Small Cyclic Alkanes
作者： Dominik Weidler , Joachim Gross
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摘要: … of a molecule with LJ-potentials, usually located at the positions of atomic nuclei (… atom group and the locus of the carbon atom. The offset is meant to account for the hydrogen atoms…
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Y. Mauricio Muñoz-Muñoz, Gabriela Guevara-Carrion, Mario Llano-Restrepo, Jadran Vrabec, Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane Fluid Phase Equilibria. ,vol. 404, pp. 150- 160 ,(2015) , 10.1016/J.FLUID.2015.06.033
Andrea Hemmen, Joachim Gross, Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibrium Calculations: n-Alkanes and n-Olefins Journal of Physical Chemistry B. ,vol. 119, pp. 11695- 11707 ,(2015) , 10.1021/ACS.JPCB.5B01354
Javier Pérez-Pellitero, Philippe Ungerer, Allan D. Mackie, An anisotropic united atoms (AUA) potential for thiophenes. Journal of Physical Chemistry B. ,vol. 111, pp. 4460- 4466 ,(2007) , 10.1021/JP068570U
James M. Briggs, Tooru Matsui, William L. Jorgensen, Monte Carlo simulations of liquid alkyl ethers with OPLS potential functions Journal of Computational Chemistry. ,vol. 11, pp. 958- 971 ,(1990) , 10.1002/JCC.540110808
Peter H. Verdier, W. H. Stockmayer, Monte Carlo Calculations on the Dynamics of Polymers in Dilute Solution Journal of Chemical Physics. ,vol. 36, pp. 227- 235 ,(1962) , 10.1063/1.1732301
So/ren Toxvaerd, Molecular dynamics calculation of the equation of state of alkanes Journal of Chemical Physics. ,vol. 93, pp. 4290- 4295 ,(1990) , 10.1063/1.458709
Emeric Bourasseau, Philippe Ungerer, Anne Boutin, Prediction of Equilibrium Properties of Cyclic Alkanes by Monte Carlo SimulationNew Anisotropic United Atoms Intermolecular PotentialNew Transfer Bias Method Journal of Physical Chemistry B. ,vol. 106, pp. 5483- 5491 ,(2002) , 10.1021/JP014190R
H. A. Lorentz, Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase Annalen der Physik. ,vol. 248, pp. 127- 136 ,(1881) , 10.1002/ANDP.18812480110
Jian-Sheng Wang, Tien Kiat Tay, Robert H. Swendsen, Transition Matrix Monte Carlo Reweighting and Dynamics Physical Review Letters. ,vol. 82, pp. 476- 479 ,(1999) , 10.1103/PHYSREVLETT.82.476
Joachim Gross, Gabriele Sadowski, Application of perturbation theory to a hard-chain reference fluid: an equation of state for square-well chains Fluid Phase Equilibria. ,vol. 168, pp. 183- 199 ,(2000) , 10.1016/S0378-3812(00)00302-2