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From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool.

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Bibliographic Details
Title: From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool.
Authors: Maginn, Edward J.1 ed@nd.edu
Source: AIChE Journal. Jun2009, Vol. 55 Issue 6, p1304-1310. 7p.
Subjects: Chemical engineering approximation methods, Quantum chemistry, Engineering mathematics, Molecular models, Atomic models, Properties of matter
Abstract: The article discusses molecular modeling and simulation and the status of its use in chemical engineering. It explains how atomic- and molecular-level behavior can be represented using molecular modeling and simulation and it correlates individual methods with size scales of interest. It notes that only one such technique, computational quantum chemistry, is considered to be a mainstream mathematical tool in chemical engineering. It describes the use of molecular simulation in research and factors that will affect its wider use in chemical engineering practice.
Database: Engineering Source
Description
Abstract:The article discusses molecular modeling and simulation and the status of its use in chemical engineering. It explains how atomic- and molecular-level behavior can be represented using molecular modeling and simulation and it correlates individual methods with size scales of interest. It notes that only one such technique, computational quantum chemistry, is considered to be a mainstream mathematical tool in chemical engineering. It describes the use of molecular simulation in research and factors that will affect its wider use in chemical engineering practice.
ISSN:00011541
DOI:10.1002/aic.11932