To tackle 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 observe 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, indicate that the speedup obtained via the combination of the two acceleration methods can be generalised to
most practical chemical systems.
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Connecting Pressure-Dependent Dynamics to Dynamics under Confinement: The Cooperative Free Volume Model Applied to Poly(4-chlorostyrene) Bulk and Thin Films
- Award ID(s):
- 1708542
- NSF-PAR ID:
- 10202324
- Date Published:
- Journal Name:
- Macromolecules
- Volume:
- 51
- Issue:
- 20
- ISSN:
- 0024-9297
- Page Range / eLocation ID:
- 7924 to 7941
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation