Molecular dynamics simulation study of motions and interactions of water in a polymer network
Article Abstract:
A molecular dynamics simulation of the interaction and dynamics of water in a fully cured epoxyamine network with moisture content of 0-4.75 mol/L (0-8 wt %) was studied. The calculation of the time autocorrelation function for various hydrogen bonds pairs confirms that hydrogen bonding between the water oxygen and the hydrogen of the network hydroxyl group is the cause of the slowdown in the dynamics.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full Configuration Interaction (CI) excited-state relaxation dynamics of hydrated dielectrons
Article Abstract:
A study was conducted on the excited-state dynamics of hydrated dielectrons by using nonadiabatic mixed quantum/classical molecular dynamics simulations. The simulations show that the effects of exchange and correlation contribute significantly to the relaxation dynamics and both singlet and triplet dielectrons change shape dramatically during relaxation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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In situ monitoring of chemical reactions in and molecular dynamics of model compounds by dielectric relaxation spectroscopy
Article Abstract:
A set of small molecules, which in terms of chemical groups and overall molecular architecture, are representative of several of the more complex epoxide/amine network-forming systems is studied. Findings of the study reveal that the reactive mixture exhibits dipole-dipole correlations, likely due to epoxide-amine hydrogen bonding.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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