New effective potentials extraction method for the interaction between cations and water

Article Abstract:

A new method for the derivation of effective interaction potentials for the interaction of cations with water has been formulated from ab initio calculations. It uses a novel scheme for investigating the potential energy surface and presents a new definition for the modified interaction energy to be adjusted. Water molecules in the vicinity of the cations are assumed to be strongly structured while ion-water interactions at larger distances are treated to be electrostatic. Results show the new method generates more effective potentials as the number of water molecules approaches the hydration number.

Cations, Molecular association, Complex compounds, Coordination compounds

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Molecular studies of catalytic reactions on crystal surfaces at high pressures and high temperatures by infrared-visible sum frequency generation (SFG) surface vibrational spectroscopy

Article Abstract:

Infrared-visible sum frequency generation surface vibrational spectroscopy was used in studying the molecular dynamics of catalytic reactions on crystal surfaces at high pressures and temperatures. The adsorption and oxidation of CO, hydrogenation of ethylene and cyclohexane have been investigated. Results indicated that key intermediates of high-pressure catalytic reactions are absent during low-pressure conditions.

Methods, Ethylene, Molecular spectroscopy, Cyclohexane, Hydrogenation

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Efficiency in the generation of the Boltzmann-gibbs distribution by the Tsallis dynamics reweighting method

Article Abstract:

Deterministic methods were numerically investigated for constructing the Boltzmann-Gibbs (BG) distributions used in molecular dynamics simulations. The problems for the method are also discussed.

Gibbs' equation

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