On the application of accelerated molecular dynamics to liquid water simulations
Article Abstract:
The first results of the application of accelerated molecular dynamics (MD) simulation method to liquid water is demonstrated and the effect of the bias potential on its dynamics, structure, and ensemble-average properties are investigated. Results reveal that the application of a small boost energy on the potential-energy surface significantly reduces the statistical inefficiency of the simulation while keeping all the other calculated properties unchanged.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Water and polymer dynamics in chemically cross-linked hydrogels of poly(vinyl alcohol): A molecular dynamics simulation study
Article Abstract:
A chemically cross-linked hydrogel of poly(vinyl alcohol) (PVA) at high hydration degree is developed for a molecular dynamics simulation with atomic detail at 323 K. The features of local polymer dynamics have indicated that PVA mobility is not affected by structural constraints of chemical junctions at the investigated cross linking density, with a prevailing dumping effect due to water interaction.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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