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Title: From Molecular Constraints to Macroscopic Dynamics in Associative Networks Formed by Ionizable Polymers: A Neutron Spin Echo and Molecular Dynamics Simulations Study
Author(s) / Creator(s):
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Publisher / Repository:
American Chemical Society
Date Published:
Journal Name:
ACS Polymers Au
Medium: X Size: p. 149-156
["p. 149-156"]
Sponsoring Org:
National Science Foundation
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  1. 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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