Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

Ganeshan, Karthik; Hossain, Md. Jamil; van Duin, Adri C.  T.

doi:10.1080/08927022.2019.1646911

Title: Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

Journal Article · 31 July 2019 · Molecular Simulation

DOI: https://doi.org/10.1080/08927022.2019.1646911 · OSTI ID:1596124

Ganeshan, Karthik ^[1]; Hossain, Md. Jamil ^[2]; van Duin, Adri C. T. ^[2]

Pennsylvania State Univ., University Park, PA (United States); University of Utah (MUSE)
Pennsylvania State Univ., University Park, PA (United States)

To address the time scales required to study complex chemical reactions, methods performing accelerated molecular dynamics are necessary even with the recent advancement in high-performance computing. A number of different acceleration techniques are available. Here we explore potential synergies between two popular acceleration methods – Parallel Replica Dynamics (PRD) and Collective Variable Hyperdynamics (CVHD), by analysing the speedup obtained for the pyrolysis of n-dodecane. We determine that PRD + CVHD provides additional speedup to CVHD by reaching the required time scales for the reaction at an earlier wall-clock time. Although some speedup is obtained with the additional replicas, we found that the effectiveness of the inclusion of PRD is depreciated for systems where there is a dramatic increase in reaction rates induced by CVHD. Similar observations were made in the simulation of ethylene-carbonate/Li system, which is inherently more reactive than pyrolysis, suggest that the speedup obtained via the combination of the two acceleration methods can be generalised to most practical chemical systems.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); US Army Research Laboratory (ARO); National Science Foundation (NSF)

Grant/Contract Number:: SC0019285

OSTI ID:: 1596124

Journal Information:: Molecular Simulation, Journal Name: Molecular Simulation Journal Issue: 14-15 Vol. 45; ISSN 0892-7022

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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42 ENGINEERING
Parallel replica dynamics
collective variable hyperdynamics
pyrolysis
battery electrolytes
ReaxFF

Title: Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

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References (24)

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