Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO ₂ Mixtures

Journal Article · Mon Oct 06 00:00:00 EDT 2014 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/jp5054277· OSTI ID:1386349

Zhang, Bo ^[1]; van Duin, Adri C. T. ^[2]; Johnson, J. Karl ^[1]

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1. United States Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States; Department of Chemical &, Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States
2. United States Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236, United States; Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• OSTI ID: 1386349
• Journal Information: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 41 Vol. 118; ISSN 1520-6106
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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