AIChE Symposium Series, Issue 323 |
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Page 8
... molecular - level systems . The first is molecular simulation which assumes the molecular structure and interaction forces and then computes average and transient molecular ( microscopic ) and local collective ( mezoscopic ) structure ...
... molecular - level systems . The first is molecular simulation which assumes the molecular structure and interaction forces and then computes average and transient molecular ( microscopic ) and local collective ( mezoscopic ) structure ...
Page 20
... Molecular dynamics simulation of realistic systems . Fluid Phase Equil . , 116 , 237-47 . Cummings , P.T. ( 1999 ) . Chemical engineering applications of molecular simulation and computational chemistry . Amer . Chem . Soc . meeting ...
... Molecular dynamics simulation of realistic systems . Fluid Phase Equil . , 116 , 237-47 . Cummings , P.T. ( 1999 ) . Chemical engineering applications of molecular simulation and computational chemistry . Amer . Chem . Soc . meeting ...
Page 21
... molecular simulation . Mol . Phys . 92 , 973-990 . Kofke , D.A. , and P.T. Cummings ( 1998 ) . Precision and accuracy of staged free - energy perturbation methods for computing the chemical potential by molecular simulation . Fluid ...
... molecular simulation . Mol . Phys . 92 , 973-990 . Kofke , D.A. , and P.T. Cummings ( 1998 ) . Precision and accuracy of staged free - energy perturbation methods for computing the chemical potential by molecular simulation . Fluid ...
Contents
INVITED PAPERS | 1 |
RECENT DEVELOPMENTS | 21 |
The Web and Flow of Information in Pharmaceutical RD | 23 |
Copyright | |
45 other sections not shown
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activities addition AIChE algorithm allow alternatives analysis application approach batch bound calculations changes Chem chemical codes column Comp complex components composition computational concepts considered constraints continuous cost defined described detailed determine distillation dynamic economic effect efficient energy engineering equations equipment et al evaluation example experiments feed Figure Floudas flow flowsheet formulation function given global optimization Grossmann heat important improve increase industry integration involved lifecycle linear material mathematical methods molecular networks nonlinear objective obtained operating parameters particle performance phase plant possible predict presented problem procedure process design process modeling programming properties proposed reaction reactor reduced selection separation shown shows simulation solution solved specific stage step strategy structure synthesis techniques temperature types unit variables