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| - An Accurate Acetylene Intermolecular Potential for Phase Behavior Predictions fromQuantum Chemistry
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| - We have developed an ab initio potential for acetylene by computing interaction energies for a range oforientations and center-of-mass separation distances. These energies are initially fit with a simple weightingscheme to a pairwise-additive, site−site Morse-C6 intermolecular potential. Additional interaction energieswere then calculated at separation distances determined to be important from the center-of-mass radialdistribution function calculated from molecular simulation with use of the initial potential. The expanded setof interaction energies is then fit using Boltzmann-like weighting to obtain an improved intermolecular potential.The phase behavior calculated from Gibbs ensemble Monte Carlo simulations using this improved potentialis in excellent agreement with experimental data. Also, the results of NVT ensemble Monte Carlo calculationsshow good agreement with experimental data at supercritical temperatures and pressures, and results arepresented for conditions that would be hazardous experimentally. Additionally, the second virial coefficientscalculated using this potential indicate that one set of experimental data reported in the literature is likely tobe erroneous. The prescription described here for obtaining the optimum potential from quantum chemicalmethods should be applicable to other systems.
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