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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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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
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Header DbId: egs
DbLabel: Engineering Source
An: 41231233
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool.
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  Data: 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.
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=41231233
RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1002/aic.11932
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      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 1304
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      – SubjectFull: Chemical engineering approximation methods
        Type: general
      – SubjectFull: Quantum chemistry
        Type: general
      – SubjectFull: Engineering mathematics
        Type: general
      – SubjectFull: Molecular models
        Type: general
      – SubjectFull: Atomic models
        Type: general
      – SubjectFull: Properties of matter
        Type: general
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      – TitleFull: From Discovery to Data: What Must Happen for Molecular Simulation to Become a Mainstream Chemical Engineering Tool.
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            – D: 01
              M: 06
              Text: Jun2009
              Type: published
              Y: 2009
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