@inproceedings{f9c96b2deefc494b99118782961d9bd7,
title = "Development of reaxff force field for carbon dioxide capture with ionic liquids: A combined first principles and classical simulation",
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.",
author = "Bo Zhang and {Van Duin}, {Adri C.T.} and Johnson, {J. Karl}",
year = "2012",
language = "English (US)",
isbn = "9781622767861",
series = "29th Annual International Pittsburgh Coal Conference 2012, PCC 2012",
pages = "932--941",
booktitle = "29th Annual International Pittsburgh Coal Conference 2012, PCC 2012",
note = "29th Annual International Pittsburgh Coal Conference 2012, PCC 2012 ; Conference date: 15-10-2012 Through 18-10-2012",
}