Development of reaxff force field for carbon dioxide capture with ionic liquids: A combined first principles and classical simulation

Bo Zhang, Adri C.T. Van Duin, J. Karl Johnson

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The CO2 -[Gly]- reaction pathway has two steps with barriers of 0.7 kcal/mol and 2 kcal/mol. The transition states are verified with frequency analysis. Optimization of the ReaxFF force field gives a reasonable fit to our training set. Improve ReaxFF by fine tuning to reproduce DFT results. CO 2 interaction with carboxylic group will be included in training sets.

Original languageEnglish (US)
Title of host publication29th Annual International Pittsburgh Coal Conference 2012, PCC 2012
Pages932-941
Number of pages10
StatePublished - Dec 1 2012
Event29th Annual International Pittsburgh Coal Conference 2012, PCC 2012 - Pittsburgh, PA, United States
Duration: Oct 15 2012Oct 18 2012

Publication series

Name29th Annual International Pittsburgh Coal Conference 2012, PCC 2012
Volume2

Other

Other29th Annual International Pittsburgh Coal Conference 2012, PCC 2012
Country/TerritoryUnited States
CityPittsburgh, PA
Period10/15/1210/18/12

All Science Journal Classification (ASJC) codes

  • Geochemistry and Petrology
  • Geotechnical Engineering and Engineering Geology

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