Local order in fully deuterated liquid N-methylacetamide [[C.sub.3][D.sub.7](NO)] as studied by neutron diffraction and density-functional theory calculation

Article Abstract:

Neutron diffraction was used along with density-functional theory (DFT) to structurally investigate fully deuterated liquid N- methylacetamide ([NMA.sub.d7]) at 308 Kelvin and atmospheric pressure. The results indicate that the contribution of the intramolecular interactions in liquid NMA is well accounted for by either trans or cis molecule, and the theoretical structure factors deduced from either a linear trans trimer or a ring cis trimer are in good agreement with the experimental neutron structure factor.

Science & research, Research, Neutron diffraction, Density functionals, Density functional theory, Intermolecular forces, Report

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Local order in aqueous solutions and pure water: X-ray scattering and molecular dynamics simulations study

Article Abstract:

X-ray scattering and molecular dynamics simulations are used to distinguish the microstructures of pure water and aqueous NaCl solutions over a broad range of salt concentrations under ambient conditions. The empirical observations show a perturbation of the association structure of the solvent and indicate the appearance of new interactions between the ions and water.

Water, Molecular dynamics, Mechanical properties, Sodium chloride, X-ray analysis

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Neutron scattering experiments on fully deuterated liquid N-methylformamide DCONDCD3 at various temperatures and under pressure: Comparison to X-ray results

Article Abstract:

Neutron scattering experiments are performed on fully deuterated liquid N-methylformamide at various temperatures and under pressure. The recorded data at atmospheric pressure and room temperature are analyzed to yield the molecular form factor and the distinct pair correlation function.

Neutron scattering

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