RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett–Chandler method as a product of a static (centroid density quantum transi...
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| Formato: | Artigo |
| Idioma: | en_US |
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Elsevier B.V.
2014
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| Acesso em linha: | http://hdl.handle.net/1721.1/91253 https://orcid.org/0000-0001-9813-8574 |
| _version_ | 1826207451378089984 |
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| author | Suleimanov, Yu.V. Allen, Joshua W. Green, William H. Suleimanov, Yu. V. |
| author2 | Massachusetts Institute of Technology. Department of Chemical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Chemical Engineering Suleimanov, Yu.V. Allen, Joshua W. Green, William H. Suleimanov, Yu. V. |
| author_sort | Suleimanov, Yu.V. |
| collection | MIT |
| description | We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett–Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH4, OH+CH4 and H+C2H6 reactions. |
| first_indexed | 2024-09-23T13:50:11Z |
| format | Article |
| id | mit-1721.1/91253 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:50:11Z |
| publishDate | 2014 |
| publisher | Elsevier B.V. |
| record_format | dspace |
| spelling | mit-1721.1/912532022-09-28T16:28:24Z RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics Suleimanov, Yu.V. Allen, Joshua W. Green, William H. Suleimanov, Yu. V. Massachusetts Institute of Technology. Department of Chemical Engineering Suleimanov, Yu. V. Allen, Joshua W. Green, William H. We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett–Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH4, OH+CH4 and H+C2H6 reactions. United States. Dept. of Energy (Office of Basic Energy Sciences under the Energy Frontier Research Center for Combustion Science (Grant No. DE-SC0001198)) United States. Dept. of Energy (Energy Frontier Research Center for Combustion Science, Combustion Energy Research Fellowship) King Abdullah University of Science and Technology (Award No. KUS-I1-010-01) 2014-10-31T17:28:13Z 2014-10-31T17:28:13Z 2013-03 Article http://purl.org/eprint/type/JournalArticle 00104655 http://hdl.handle.net/1721.1/91253 Suleimanov, Yu.V., J.W. Allen, and W.H. Green. “RPMDrate: Bimolecular Chemical Reaction Rates from Ring Polymer Molecular Dynamics.” Computer Physics Communications 184, no. 3 (March 2013): 833–840. https://orcid.org/0000-0001-9813-8574 en_US http://dx.doi.org/10.1016/j.cpc.2012.10.017 Computer Physics Communications Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf Elsevier B.V. MIT web domain |
| spellingShingle | Suleimanov, Yu.V. Allen, Joshua W. Green, William H. Suleimanov, Yu. V. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics |
| title | RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics |
| title_full | RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics |
| title_fullStr | RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics |
| title_full_unstemmed | RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics |
| title_short | RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics |
| title_sort | rpmdrate bimolecular chemical reaction rates from ring polymer molecular dynamics |
| url | http://hdl.handle.net/1721.1/91253 https://orcid.org/0000-0001-9813-8574 |
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