Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4
Atmospheric reactions, hitherto studied computationally mainly with static computations in conjunction with transition state theories, can be further described via path sampling calculations. Here we report on an exploratory study of the formic acid catalysed hydrolysis of SO3 to produce H2SO4. We d...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
PeerJ Inc.
2020-02-01
|
| Series: | PeerJ Physical Chemistry |
| Subjects: | |
| Online Access: | https://peerj.com/articles/pchem-7.pdf |
| _version_ | 1811196644363862016 |
|---|---|
| author | Christopher D. Daub Enrico Riccardi Vesa Hänninen Lauri Halonen |
| author_facet | Christopher D. Daub Enrico Riccardi Vesa Hänninen Lauri Halonen |
| author_sort | Christopher D. Daub |
| collection | DOAJ |
| description | Atmospheric reactions, hitherto studied computationally mainly with static computations in conjunction with transition state theories, can be further described via path sampling calculations. Here we report on an exploratory study of the formic acid catalysed hydrolysis of SO3 to produce H2SO4. We demonstrate that precise measurements of rate coefficients can be obtained in principle for such reactions with an acceptable expenditure of computational resources, and that new insights into the reaction can be obtained by the analysis of the path space explored via path sampling techniques. |
| first_indexed | 2024-04-12T01:02:26Z |
| format | Article |
| id | doaj.art-919813d56bc34ecca47484a4a080b4d2 |
| institution | Directory Open Access Journal |
| issn | 2689-7733 |
| language | English |
| last_indexed | 2024-04-12T01:02:26Z |
| publishDate | 2020-02-01 |
| publisher | PeerJ Inc. |
| record_format | Article |
| series | PeerJ Physical Chemistry |
| spelling | doaj.art-919813d56bc34ecca47484a4a080b4d22022-12-22T03:54:24ZengPeerJ Inc.PeerJ Physical Chemistry2689-77332020-02-012e710.7717/peerj-pchem.7Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4Christopher D. Daub0Enrico Riccardi1Vesa Hänninen2Lauri Halonen3Department of Chemistry, University of Helsinki, Helsinki, FinlandDepartment of Chemistry, Norwegian University of Science and Technology, Trondheim, NorwayDepartment of Chemistry, University of Helsinki, Helsinki, FinlandDepartment of Chemistry, University of Helsinki, Helsinki, FinlandAtmospheric reactions, hitherto studied computationally mainly with static computations in conjunction with transition state theories, can be further described via path sampling calculations. Here we report on an exploratory study of the formic acid catalysed hydrolysis of SO3 to produce H2SO4. We demonstrate that precise measurements of rate coefficients can be obtained in principle for such reactions with an acceptable expenditure of computational resources, and that new insights into the reaction can be obtained by the analysis of the path space explored via path sampling techniques.https://peerj.com/articles/pchem-7.pdfPath samplingCatalysisKineticsAcid rainSulphuric acidAtmospheric chemistry |
| spellingShingle | Christopher D. Daub Enrico Riccardi Vesa Hänninen Lauri Halonen Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4 PeerJ Physical Chemistry Path sampling Catalysis Kinetics Acid rain Sulphuric acid Atmospheric chemistry |
| title | Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4 |
| title_full | Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4 |
| title_fullStr | Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4 |
| title_full_unstemmed | Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4 |
| title_short | Path sampling for atmospheric reactions: formic acid catalysed conversion of SO3 + H2O to H2SO4 |
| title_sort | path sampling for atmospheric reactions formic acid catalysed conversion of so3 h2o to h2so4 |
| topic | Path sampling Catalysis Kinetics Acid rain Sulphuric acid Atmospheric chemistry |
| url | https://peerj.com/articles/pchem-7.pdf |
| work_keys_str_mv | AT christopherddaub pathsamplingforatmosphericreactionsformicacidcatalysedconversionofso3h2otoh2so4 AT enricoriccardi pathsamplingforatmosphericreactionsformicacidcatalysedconversionofso3h2otoh2so4 AT vesahanninen pathsamplingforatmosphericreactionsformicacidcatalysedconversionofso3h2otoh2so4 AT laurihalonen pathsamplingforatmosphericreactionsformicacidcatalysedconversionofso3h2otoh2so4 |