AIChE Symposium Series, Issue 325 |
Contents
INVITED PAPERS | 2 |
Molecular Modeling and Simulation of CropProtection Chemicals | 9 |
Chemical and Materials Simulation at Ford Motor Company | 19 |
Copyright | |
36 other sections not shown
Common terms and phrases
abstraction accurate activation addition adsorption algorithm applications approach atoms average basis bond calculations changes charge Chem chemical chemistry cluster coefficients combined complex computational configuration conformational consistent constant correlation density dependence described detailed determined direct distribution effects electronic energy Engineering equation equilibrium estimated et al example experimental experiments field Figure fluid force friction function given hydrogen important increasing integration interactions kinetic length limit liquid materials mechanism method mixtures molecular dynamics molecular modeling molecular simulation molecules Monte Carlo observed obtained parallel parameters particles performance phase Phys polymer possible potential prediction present pressure problem processors properties quantum mechanical radical range reaction recent References region scale separation shown shows simulation solvent species step structure supercomputers surface temperature theory transition Truhlar values