We derive a matrix formalism for the simulation of long range proton dynamics for extended systems and timescales. On the basis of an ab initio molecular dynamics simulation, we construct a Markov chain, which allows us to store the entire proton dynamics in an M × M transition matrix (where M is the number of oxygen atoms). In this article, we start from common topology features of the hydrogen bond network of good proton conductors and utilize them as constituent constraints of our dynamic model. We present a thorough mathematical derivation of our approach and verify its uniqueness and correct asymptotic behavior. We propagate the proton distribution by means of transition matrices, which contain kinetic data from both ultra-short (sub-ps) and intermediate (ps) timescales. This concept allows us to keep the most relevant features from the microscopic level while effectively reaching larger time and length scales. We demonstrate the applicability of the transition matrices for the description of proton conduction trends in proton exchange membrane materials.
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Dynamical matrix propagator scheme for large-scale proton dynamics simulations
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21 March 2020
Research Article|
March 20 2020
Dynamical matrix propagator scheme for large-scale proton dynamics simulations
Special Collection:
JCP Editors' Choice 2020
Christian Dreßler;
Christian Dreßler
a)
Institute of Chemistry, Martin Luther University Halle-Wittenberg
, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
a)Author to whom correspondence should be addressed: [email protected]
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Gabriel Kabbe;
Gabriel Kabbe
Institute of Chemistry, Martin Luther University Halle-Wittenberg
, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
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Martin Brehm
;
Martin Brehm
Institute of Chemistry, Martin Luther University Halle-Wittenberg
, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
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Daniel Sebastiani
Daniel Sebastiani
a)
Institute of Chemistry, Martin Luther University Halle-Wittenberg
, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 152, 114114 (2020)
Article history
Received:
November 29 2019
Accepted:
February 10 2020
Citation
Christian Dreßler, Gabriel Kabbe, Martin Brehm, Daniel Sebastiani; Dynamical matrix propagator scheme for large-scale proton dynamics simulations. J. Chem. Phys. 21 March 2020; 152 (11): 114114. https://doi.org/10.1063/1.5140635
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