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.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Methyl Chloride, Chloromethane, Density functionals, Density functional theory

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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.

Chemistry, Physical and theoretical, Physical chemistry, Magnetization

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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.

Supercooled liquids

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