Split-step eigenvector-following technique for exploring enthalpy landscapes at absolute zero
Article Abstract:
A new split-step eigenvector-following technique is developed for locating minima and transition points in an enthalpy landscape at absolute zero. A separate Lagrange multiplier is used for each eigendirection in order to provide maximum flexibility in determining step sizes and this method will be useful for mapping the enthalpy landscapes of bulk systems such as supercooled liquids and glasses.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Molecular modeling of phosphonate molecules onto barium sulfate terraced surfaces
Article Abstract:
An empirical molecular mechanics study of the absorption of a series of straight chain phosphonate molecules onto barium sulfate is presented. The modeling result is verified by scanning and transmission electron microscopy on the resultant barite particles and the lattice matching results in the lowest replacement energy for all the organic molecules investigated.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Coarse-grained model of the interaction of light with polymeric material: Onset of ablation
Article Abstract:
A coarse-grained model is developed for molecular dynamics simulations of the interaction of light with polymeric materials. The model adopts physically and experimentally known quantities such as enthalpies and probabilities of reactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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