Cluster models for calcite surfaces: ab initio quantum chemical studies

Article Abstract:

A study was conducted to investigate cluster models suitable for modeling the adsorption interaction for calcite. Ab initio Hartee-Fock methods were used to calculate five calcite cluster models in terms of their density of states and charge distribution. The applicability of the point-charge array for the semi-ionic calcite was tested and found to work poorly. An alternative method where the cluster was surrounded with water molecules was also tested and found to be stable and more realistic.

Research, Models, Adsorption, Calcite, Cluster theory (Nuclear physics), Nuclear models

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The distribution and conformation of very long-chain plant wax components in a lipid bilayer

Article Abstract:

The distribution and conformation of three wax components, nonacosane, nonacosan-15-one, and nonacosan-15-ol determined through unbiased and umbrella sampling molecular dynamics simulations revealed all of the wax molecules to be highly mobile in the bilayer and freely moving between opposite leaflets on a time scale of a few nanoseconds.

Analysis, Usage, Molecular dynamics, Lipid membranes

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