AIChE Symposium Series, Issue 323 |
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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 236
American Institute of Chemical Engineers. TOWARDS TIGHTER INTEGRATION OF MOLECULAR DYNAMICS WITHIN PROCESS AND PRODUCT DESIGN ... Molecular Dynamics within Process Product Design Computations Jelena Stefanovic and Constantinos C Pantelides.
American Institute of Chemical Engineers. TOWARDS TIGHTER INTEGRATION OF MOLECULAR DYNAMICS WITHIN PROCESS AND PRODUCT DESIGN ... Molecular Dynamics within Process Product Design Computations Jelena Stefanovic and Constantinos C Pantelides.
Page 238
... molecular dynamics for three main reasons : Molecular dynamics offers a wide scope for the prediction of thermodynamic , transport and equilibrium properties of engineering interest . Albeit significant , the computational cost ...
... molecular dynamics for three main reasons : Molecular dynamics offers a wide scope for the prediction of thermodynamic , transport and equilibrium properties of engineering interest . Albeit significant , the computational cost ...
Contents
INVITED PAPERS | 1 |
RECENT DEVELOPMENTS | 21 |
The Web and Flow of Information in Pharmaceutical RD | 23 |
Copyright | |
44 other sections not shown
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AIChE algorithm alternatives analysis application azeotropic batch process behavior Biegler branch and bound CAPE-OPEN Chem Chem Eng Chemical Engineering chemical process column Comp Chem components composition computational computational chemistry concepts constraints cost crystallisation distillation dynamic energy equations equipment evaluation example exergy feed Figure Floudas flow flowsheet formulation function global optimization implementation industry information model integration interactions interface iteration J.D. Perkins kinetic lifecycle linear linear programming material mathematical methods microfabricated Microreaction Technology microreactor MINLP molecular molecular dynamics networks nonconvex nonlinear programming optimisation optimization problems Pantelides parameters particle performance phase Pistikopoulos plant process design process development process engineering process modeling process optimization process synthesis process systems properties reaction reactive reactive distillation reactor recycle selection simulation solution solved solvents solver specific stage Stephanopoulos strategy structure techniques temperature thermodynamic unit operations