First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors
Predictive modeling of reaction equilibria presents one of the grand challenges in the field of molecular simulation. Difficulties in the study of such systems arise from the need (i) to accurately model both strong, short-ranged interactions leading to the formation of chemical bonds and weak inter...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Chemical Society (ACS)
2017
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| Online Access: | http://hdl.handle.net/1721.1/109541 https://orcid.org/0000-0001-7111-0176 |