TY - JOUR
T1 - Reactive molecular dynamics simulation for isotope-exchange reactions in H/D systems
T2 - ReaxFFHD development
AU - Izadi, Mohammad Ebrahim
AU - Maghari, Ali
AU - Zhang, Weiwei
AU - van Duin, Adri C.T.
N1 - Copyright:
This record is sourced from MEDLINE/PubMed, a database of the U.S. National Library of Medicine
PY - 2020/6/14
Y1 - 2020/6/14
N2 - To investigate the chemical isotope-exchange reactions within a system composed of a mixture of hydrogen and deuterium (H/D) in the plasma media, the ReaxFFHD potential was parameterized against an appropriate quantum mechanics (QM)-based training set. These QM data involve structures and energies related to bond dissociation, angle distortion, and an exchange reaction of the tri-atomic molecular ions, H3+, D3+, H2D+, and D2H+, produced in the hydrogen plasma. Using the ReaxFFHD potential, a range of reactive molecular dynamics simulations were performed on different mixtures of H/D systems. Analysis of the reactions involved in the production of these tri-atomic molecular ions was carried out over 1 ns simulations. The results show that the ReaxFFHD potential can properly model isotope-exchange reactions of tri-atomic molecular ions and that it also has a perfect transferability to reactions taking place in these systems. In our simulations, we observed some intermediate molecules (H2, D2, and HD) that undergo secondary reactions to form the tri-atomic molecular ions as the most likely products in the hydrogen plasma. Moreover, there remains a preference for D in the produced molecular ions, which is related to the lower zero-point energy of the D-enriched species, showing the isotope effects at the heart of the ReaxFFHD potential.
AB - To investigate the chemical isotope-exchange reactions within a system composed of a mixture of hydrogen and deuterium (H/D) in the plasma media, the ReaxFFHD potential was parameterized against an appropriate quantum mechanics (QM)-based training set. These QM data involve structures and energies related to bond dissociation, angle distortion, and an exchange reaction of the tri-atomic molecular ions, H3+, D3+, H2D+, and D2H+, produced in the hydrogen plasma. Using the ReaxFFHD potential, a range of reactive molecular dynamics simulations were performed on different mixtures of H/D systems. Analysis of the reactions involved in the production of these tri-atomic molecular ions was carried out over 1 ns simulations. The results show that the ReaxFFHD potential can properly model isotope-exchange reactions of tri-atomic molecular ions and that it also has a perfect transferability to reactions taking place in these systems. In our simulations, we observed some intermediate molecules (H2, D2, and HD) that undergo secondary reactions to form the tri-atomic molecular ions as the most likely products in the hydrogen plasma. Moreover, there remains a preference for D in the produced molecular ions, which is related to the lower zero-point energy of the D-enriched species, showing the isotope effects at the heart of the ReaxFFHD potential.
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U2 - 10.1063/5.0008386
DO - 10.1063/5.0008386
M3 - Article
C2 - 32534519
AN - SCOPUS:85086626052
SN - 0021-9606
VL - 152
SP - 224111
JO - The Journal of chemical physics
JF - The Journal of chemical physics
IS - 22
ER -