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Molecular Modeling and Simulation in Fluid Process Engineering
Author(s) -
Horsch Martin,
Hasse Hans
Publication year - 2015
Publication title -
chembioeng reviews
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.089
H-Index - 22
ISSN - 2196-9744
DOI - 10.1002/cben.201500010
Subject(s) - massively parallel , computer science , process (computing) , molecular dynamics , statistical mechanics , statistical physics , intermolecular force , basis (linear algebra) , process simulation , focus (optics) , computational science , computational chemistry , chemistry , mathematics , physics , parallel computing , molecule , optics , operating system , geometry , organic chemistry
Molecular simulation has reached a high degree of versatility due to the advance of massively‐parallel high performance computing. On the basis of physically realistic models of the intermolecular interactions, thermodynamic properties can be described and predicted with a high accuracy. Transport processes and heterogeneous systems can today be reliably simulated as well. This requires robust molecular models and simulation methods with a rigorous foundation on statistical mechanics. The state of the art is discussed here with a focus on applications in process engineering.