Structure and vibrational spectroscopy of salt water/air interfaces: Predictions from classical molecular dynamics simulations

Article Abstract:

The sum frequency generation (SFG) spectra of aqueous sodium iodide interfaces computed with the methodology, which is based on molecular dynamics simulations, is reported. The simulations show that the addition of sodium iodide to water leads to an increase in SFG intensity in the region of 3400 cm(super -), which is correlated with an increase in ordering of hydrogen-bonding water molecules.

Potassium & Sodium Compounds, Sodium & Sodium Compounds, Optical properties, Sodium compounds

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Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation

Article Abstract:

Neuron structure factors calculated from force field (FF)-based molecular dynamics simulations are compared with experimental structure factors for water, methanol and tetrahydrofuran (THF). The data confirms that comparing the calculated scattering profiles from FF-based MD simulations to measured neuron structure factors is a good method for FF validation.

Neurons, Structure

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Electronic polarization and hydration of the dimethyl phosphate anion: an ab initio molecular dynamics study

Article Abstract:

A molecular dynamics (MD) simulation study of sodium dimethylphosphate, which has dimethyl phosphate anion (DMP) as a model compound, is presented. The result reveals that both the geometry and the electronic structure of DMP anion charge significantly on moving from the gas phase to aqueous solution.

Industrial inorganic chemicals, not elsewhere classified, Sodium Phosphates, Electric properties

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