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INTERMOLECULAR POTENTIAL FUNCTIONS; MOLECULAR-DYNAMICS SIMULATION; SMALL BENZENE CLUSTERS; LIQUID METHANOL; HOMOGENEOUS NUCLEATION; ACETONITRILE CLUSTERS; MONOCLINIC PHASE; (H2O)20 CLUSTERS; MODEL (H2O)8; DROPS
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A Monte Carlo Study Of Methanol Clusters (Ch3oh)N, N=5-256, D. Wright, M. S. El-Shall
A Monte Carlo Study Of Methanol Clusters (Ch3oh)N, N=5-256, D. Wright, M. S. El-Shall
Chemistry Publications
The thermodynamic and structural properties of methanol clusters (CH3OH) N , N=5–15, 20, 30, 60, 128, 256 and the bulk liquid have been investigated using Monte Carlo simulation. Calculated properties as a function of size include electrostatic and dispersive contributions to the configurational energy, configurational heat capacities,fractal dimension, density profiles, order parameters characterizing dipole and bond vector orientation, and the Lindemann index. The clusterheat capacities as a function of N possess an interior maximum near N=128 and converge to the bulk value from above. Monocyclic, semiplanar structures are found to persist at liquidlike temperatures up to …