AIChE Symposium Series, Issue 323 |
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Page 17
... computational efforts . Much of the computational chemistry research that is currently being carried out in the chemical industry is directed toward developing novel homogeneous catalysts . Changes in the active metal center , the ...
... computational efforts . Much of the computational chemistry research that is currently being carried out in the chemical industry is directed toward developing novel homogeneous catalysts . Changes in the active metal center , the ...
Page 20
... Chemical engineering applications of molecular simulation and computational chemistry . Amer . Chem . Soc . meeting , Anaheim . Curioni , A. , M. Sprik , W. Andreoni , H. Schiffer , J. Hutter , and M. Parrinello ( 1997 ) . Density ...
... Chemical engineering applications of molecular simulation and computational chemistry . Amer . Chem . Soc . meeting , Anaheim . Curioni , A. , M. Sprik , W. Andreoni , H. Schiffer , J. Hutter , and M. Parrinello ( 1997 ) . Density ...
Page 237
American Institute of Chemical Engineers. Introduction Computational chemistry permits the computation of macroscopic properties of materials based on models of behaviour either at the electronic level ( employing the principles of quantum ...
American Institute of Chemical Engineers. Introduction Computational chemistry permits the computation of macroscopic properties of materials based on models of behaviour either at the electronic level ( employing the principles of quantum ...
Contents
INVITED PAPERS | 1 |
RECENT DEVELOPMENTS | 21 |
The Web and Flow of Information in Pharmaceutical RD | 23 |
Copyright | |
45 other sections not shown
Common terms and phrases
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