Development of a charge-implicit ReaxFF for C/H/O systems

2022
journal article
article
5
cris.lastimport.scopus2024-04-07T15:26:57Z
cris.lastimport.wos2024-04-10T03:23:22Z
dc.abstract.enModeling 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.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorKański, Michał - 187198 pl
dc.contributor.authorHrabar, Sviatoslav - 408198 pl
dc.contributor.authorvan Duin, Adri C. T.pl
dc.contributor.authorPostawa, Zbigniew - 100132 pl
dc.date.accessioned2022-02-19T08:51:54Z
dc.date.available2022-02-19T08:51:54Z
dc.date.issued2022pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number2pl
dc.description.physical628-633pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume13pl
dc.identifier.doi10.1021/acs.jpclett.1c03867pl
dc.identifier.eissn1948-7185pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/288349
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subtypeArticlepl
dc.titleDevelopment of a charge-implicit ReaxFF for C/H/O systemspl
dc.title.journalThe Journal of Physical Chemistry Letterspl
dc.typeJournalArticlepl
dspace.entity.typePublication

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