Gaussian-Charge Polarizable Interaction Potential for Carbon Dioxide - Condensed Matter > Materials ScienceReport as inadecuate




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Abstract: A number of simple pair interaction potentials of the carbon dioxide moleculeare investigated and found to underestimate the magnitude of the second virialcoefficient in the temperature interval 220 K to 448 K by up to 20%. Also thethird virial coefficient is underestimated by these models. A rigid,polarizable, three-site interaction potential reproduces the experimentalsecond and third virial coefficients to within a few percent. It is based onthe modified Buckingham exp-6 potential, an anisotropic Axilrod-Tellercorrection and Gaussian charge densities on the atomic sites with an inducibledipole at the center of mass. The electric quadrupole moment, polarizabilityand bond distances are set to equal experiment. Density of the fluid at 200 and800 bars pressure is reproduced to within some percent of observation over thetemperature range 250 K to 310 K. The dimer structure is in passable agreementwith electronically resolved quantum-mechanical calculations in the literature,as are those of the monohydrated monomer and dimer complexes using thepolarizable GCPM water potential. Qualitative agreement with experiment is alsoobtained, when quantum corrections are included, for the relative stability ofthe trimer conformations, which is not the case for the pair potentials.



Author: Rasmus A. X. Persson

Source: https://arxiv.org/



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