Density and temperature dependences of hydrogen free energy of Na(super +) and Cl(super -) at supercritical conditions predicted by ab initio/classical free energy perturbation

Article Abstract:

The ab-initio/classical free energy perturbation (ABC-FEP) method is used to calculate the hydrogen free energies of Na(super +) and Cl(super -) at a variety of high-temperature state points. Estimates of the accuracy of the ab initio methods and of the sampling errors indicate that these results can be used as benchmarks to assess the accuracy of molecular dynamics simulations or empirically parametrized equations of state.

Research and Development in the Physical, Engineering, and Life Sciences, ELECTRIC, GAS, AND SANITARY SERVICES, Energy R&D, Methods, Energy research, Energy development

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Dynamic intensity model calculation of vibronic oscillator strengths for Cs2NaNdCl6: A molecular dynamics study

Article Abstract:

A dynamic intensity model calculation of vibronic oscillator strengths for the Cs2NaNdCl6 compound is presented by applying the method of molecular-dynamics simulation (MDS). A comparison of intensity parameters and vibronic oscillator strengths between the two individual mechanisms demonstrates that the DC mechanism is operative.

Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Industrial inorganic chemicals, not elsewhere classified, Cesium, Neodymium & Compounds, Neodymium, Structure

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Self-aggregation of the SDS surfactant at a solid-liquid interface

Article Abstract:

The aggregation of molecules of sodium dodecyl sulfate (SDS) at low and high surface coverage on a water/graphite interface is studied. The adsorption of water at the solid surface causes formation of full cylindrical SDS aggregates at high surface coverage, whereas hemicylindrical aggregates are formed at low surface coverage.

Surface active agents, Surface Active Agent Manufacturing, Solid-liquid equilibrium, Sulfates, Report

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