Ab initio molecular dynamics simulation of a room temperature ionic liquid

Article Abstract:

Ab initio molecular dynamics simulations are performed for the first time on room-temperature organic ionic liquid dimethyl imidazolium chloride [DMIM][Cl] using density functional theory. The aim is to compare the local liquid structure with both that obtained from two different classical force fields and from neutron scattering experiments.

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Physical techniques for the investigation of molecular magnetic clusters

Article Abstract:

Some physical techniques used for the investigation of molecular magnetic clusters are studied. The use of high-field magnetization measurements, high -field -high frequency EPR spectroscopy, and neutron techniques like polarized neutron scattering and inelastic neutron scattering are reviewed.

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Supercooled water in PVA matrixes. II. A molecular dynamics simulation study and comparison with QENS results

Article Abstract:

Molecular dynamics simulations were carried out to explain the dynamic behavior of water confined in poly(vinyl alcohol), PVA, hydrogels. A supercooling effect on water was found in agreement with experimental results of a quasielastic neutron scattering study performed on a PVA hydrogel.

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