Donald L. Thompson's Theoretical Chemistry Group Department of Chemistry, Schlundt Hall, University of Missouri - Columbia

Computer Simulation Movies Surface Initiated Melting of Perfect Crystalline Nitromethane Surface/Vacuum Interface The animations show a side view of surface-initiated melting of a slab of crystalline nitromethane with free surfaces (100) on the left and right with periodic boundary conditions in the other two directions. The trajectory is obtained from a NVT ensemble for 337.5 ps of simulation time. 236K (below calculated melting point) - (119MB MPEG) 256K (at calculated melting point) - (128MB MPEG) 300K (above calculated melting point) - (192MB MPEG) Surface/Gas Interface This animation shows surface-initiated melting of crystalline nitromethane exposed to argon gas. The slab of crystalline nitromethane is in contact with Ar at 6 kbar and the temperature of interest under NPT conditions. The duration of the simulation is 375 ps. A series of simulations is carried out to study pressure dependence of the melting point of nitromethane. 320K, 6kbar pressure - (61MB MPEG) If you have any questions regarding the nitromethane animations, please contact us. Melting of Imperfect Crystalline DMNA (N,N - Dimethylnitramine) 331K - (32MB MPEG)

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