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
CountryUnited States
CityPittsburgh, PA
Period10/15/1210/18/12

    Fingerprint

All Science Journal Classification (ASJC) codes

  • Geochemistry and Petrology
  • Geotechnical Engineering and Engineering Geology

Cite this

Zhang, B., Van Duin, A. C. T., & Johnson, J. K. (2012). Development of reaxff force field for carbon dioxide capture with ionic liquids: A combined first principles and classical simulation. In 29th Annual International Pittsburgh Coal Conference 2012, PCC 2012 (pp. 932-941). (29th Annual International Pittsburgh Coal Conference 2012, PCC 2012; Vol. 2).