![]() Ilja Siepmann "Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen", AIChE Journal 47 pp. Schmidt "Many-body effects are essential in a physically motivated CO2 force field", Journal of Chemical Physics 136 034503 (2012) Schmidt "Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2", Journal of Physical Chemistry B 115 pp. Rice "Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory", Journal of Chemical Physics 110 pp. ↑ Robert Bukowski, Joanna Sadlej, Bogumil Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanislaw A.Wheatley "Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles", Journal of Chemical Physics 130 034110 (2009) Binder "Structure and pair correlations of a simple coarse grained model for supercritical carbon dioxide", Molecular Physics 107 pp. MacDowell "Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: The case of carbon dioxide", Journal of Chemical Physics 128 104501 (2008) McDonald "Interaction site models for carbon dioxide", Molecular Physics 44 pp. ↑ Thorsten Merker, Cemal Engin, Jadran Vrabec and Hans Hasse "Molecular model for carbon dioxide optimized to vapor-liquid equilibria", Journal of Chemical Physics 132 234512 (2010).Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics 134 034312 (2011) Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry 99 pp. Vogel "A new intermolecular potential energy surface for carbon dioxide from ab initio calculations", Chemical Physics 257 pp. Unlike interactions use the Lorentz-Berthelot combining rules. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.163 Å. Parameters for CO 2 for the Zhang and Duan modelĪre C having K and Å with a partial charge of 0.5888 e, and O having K and Å with a partial charge of -0.2944 e. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.16 Å. Parameters for CO 2 for use in the TraPPE force field are C having K and Å with a partial charge of 0.70 e, and O having K and Å with a partial charge of -0.35 e. SAPT (symmetry-adapted perturbation theory). Quadrupolar interactions or spherically averaged quadrupolar interactions, in conjunction with a single 12-6 Lennard-Jones site. ![]() ![]() Is a coarse–grained model having either explicit (point) Model B differed from models A1 and A2 in the use of the 9-6 Lennard-Jones potential, and model C was a three site model using the Lorentz-Berthelot combining rules for the C-O interactions. ![]() Murthy, Singer and McDonald proposed four models, two models (A1 and A2) consisting of two 12-6 Lennard-Jones sites located roughly on the oxygen atoms, plus a point quadrupole located at the molecular centre of mass. The Merker, Engin, Vrabec and Hasse modelĬonsists of three 12-6 Lennard-Jones sites along with a point quadrupole ( DÅ) placed on the carbon site. Gaussian charge polarizable carbon dioxide (GCPCDO) model. The elementary physical model (EPM) and EPM2 of Harris and Yung Ĭonsists of 12-6 Lennard-Jones sites in conjunction with partial charges centred on each of these sites. ![]()
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