Development of a Charge-Implicit ReaxFF for C/H/O Systems

Michał Kański, Sviatoslav Hrabar, Adri C.T. van Duin, Zbigniew Postawa

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)628-633
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume13
Issue number2
DOIs
StatePublished - Jan 20 2022

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry

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