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Development of a Charge-Implicit ReaxFF for C/H/O Systems
[Image: see text] Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly algorithms, in particular charge e...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8785188/ https://www.ncbi.nlm.nih.gov/pubmed/35019649 http://dx.doi.org/10.1021/acs.jpclett.1c03867 |
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author | Kański, Michał Hrabar, Sviatoslav van Duin, Adri C. T. Postawa, Zbigniew |
author_facet | Kański, Michał Hrabar, Sviatoslav van Duin, Adri C. T. Postawa, Zbigniew |
author_sort | Kański, Michał |
collection | PubMed |
description | [Image: see text] Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly algorithms, in particular charge equilibration. Therefore, we reparametrized ReaxFF to incorporate Coulomb forces into other terms of the force field. Because of this change, our charge-implicit ReaxFF-CHO is >2 times faster than the original parametrization. Despite the lack of explicit electrostatic interactions, our potential can correctly model the reactions and densities of systems containing carbon, hydrogen, and oxygen atoms. We have used the new potential to simulate bombardment of trehalose by water clusters. It has been observed experimentally that these water projectiles can increase the sensitivity of secondary ion mass spectrometry by more than an order of magnitude, but no explanation for this phenomenon was given. Our simulations show that the increase in the intensity of the recorded signal coincides with the emission of trehalose–water complexes. |
format | Online Article Text |
id | pubmed-8785188 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-87851882022-01-25 Development of a Charge-Implicit ReaxFF for C/H/O Systems Kański, Michał Hrabar, Sviatoslav van Duin, Adri C. T. Postawa, Zbigniew J Phys Chem Lett [Image: see text] Modeling chemical reactions in condensed phases is difficult. Interaction potentials (or force fields) like ReaxFF can perform this modeling with a high overall accuracy, but the disadvantage of ReaxFF is a low simulation speed arising from costly algorithms, in particular charge equilibration. Therefore, we reparametrized ReaxFF to incorporate Coulomb forces into other terms of the force field. Because of this change, our charge-implicit ReaxFF-CHO is >2 times faster than the original parametrization. Despite the lack of explicit electrostatic interactions, our potential can correctly model the reactions and densities of systems containing carbon, hydrogen, and oxygen atoms. We have used the new potential to simulate bombardment of trehalose by water clusters. It has been observed experimentally that these water projectiles can increase the sensitivity of secondary ion mass spectrometry by more than an order of magnitude, but no explanation for this phenomenon was given. Our simulations show that the increase in the intensity of the recorded signal coincides with the emission of trehalose–water complexes. American Chemical Society 2022-01-12 2022-01-20 /pmc/articles/PMC8785188/ /pubmed/35019649 http://dx.doi.org/10.1021/acs.jpclett.1c03867 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Kański, Michał Hrabar, Sviatoslav van Duin, Adri C. T. Postawa, Zbigniew Development of a Charge-Implicit ReaxFF for C/H/O Systems |
title | Development of a Charge-Implicit ReaxFF for C/H/O
Systems |
title_full | Development of a Charge-Implicit ReaxFF for C/H/O
Systems |
title_fullStr | Development of a Charge-Implicit ReaxFF for C/H/O
Systems |
title_full_unstemmed | Development of a Charge-Implicit ReaxFF for C/H/O
Systems |
title_short | Development of a Charge-Implicit ReaxFF for C/H/O
Systems |
title_sort | development of a charge-implicit reaxff for c/h/o
systems |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8785188/ https://www.ncbi.nlm.nih.gov/pubmed/35019649 http://dx.doi.org/10.1021/acs.jpclett.1c03867 |
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