A simple second order thermodynamic perturbation theory for associating fluids
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effe...
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2021-10-01
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| Series: | Condensed Matter Physics |
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| Online Access: | https://doi.org/10.5488/CMP.24.33602 |
| _version_ | 1831581460546453504 |
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| author | B. D. Marshall |
| author_facet | B. D. Marshall |
| author_sort | B. D. Marshall |
| collection | DOAJ |
| description | An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water. |
| first_indexed | 2024-12-17T20:05:30Z |
| format | Article |
| id | doaj.art-9b16cd863a444b85bc6c12ddaf550c5a |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-12-17T20:05:30Z |
| publishDate | 2021-10-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-9b16cd863a444b85bc6c12ddaf550c5a2022-12-21T21:34:21ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792021-10-013360210.5488/CMP.24.33602A simple second order thermodynamic perturbation theory for associating fluidsB. D. MarshallAn approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution is closed, concise and general for all second order effects such as ring formation, steric hindrance and hydrogen bond cooperativity. The approach is validated by comparison to hydrogen bond structure data for liquid water.https://doi.org/10.5488/CMP.24.33602thermodynamicsclassical statistical mechanicsself-assembly |
| spellingShingle | B. D. Marshall A simple second order thermodynamic perturbation theory for associating fluids Condensed Matter Physics thermodynamics classical statistical mechanics self-assembly |
| title | A simple second order thermodynamic perturbation theory for associating fluids |
| title_full | A simple second order thermodynamic perturbation theory for associating fluids |
| title_fullStr | A simple second order thermodynamic perturbation theory for associating fluids |
| title_full_unstemmed | A simple second order thermodynamic perturbation theory for associating fluids |
| title_short | A simple second order thermodynamic perturbation theory for associating fluids |
| title_sort | simple second order thermodynamic perturbation theory for associating fluids |
| topic | thermodynamics classical statistical mechanics self-assembly |
| url | https://doi.org/10.5488/CMP.24.33602 |
| work_keys_str_mv | AT bdmarshall asimplesecondorderthermodynamicperturbationtheoryforassociatingfluids AT bdmarshall simplesecondorderthermodynamicperturbationtheoryforassociatingfluids |