Molecular dynamics study on the glass transition in Ca0.4K0.6(NO3)(sub 1.4)

Article Abstract:

Molecular dynamics (MD) simulations of the glass-forming liquid Ca0.4K0.6(NO3)(sub 1.4) (CKN) are performed at several temperatures from a liquid state at 800 K down to a glassy state at 150 K. It is shown that the fluctuating charge model (FCM) is an improvement on the nonpolarizable rigid ion model (RIM) counterpart as the glass transition temperature T(sub g) of the system simulated with the FCM is in better agreement with the experimental calorimetric value.

Charge transfer

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Molecular dynamics simulation of the ionic liquid N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide

Article Abstract:

Molecular dynamics (MD) simulations are used for examining the thermodynamics, structure and dynamics of an ionic liquid based on a quaternary ammonium salt with ether side chain, namely N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide, (MOEN[M.sub.2]E TFSI). Walden plot conductivity and viscosity has shown that simulated MOEN[M.sub.2]E TFSI is classified as a poor ionic liquid.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Quaternary Ammonium Salts, Evaluation, Viscosity, Ionic solutions, Structure, Quaternary ammonium compounds

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Ab initio molecular dynamics simulations of NO reactivity on the CaO(001) surface

Article Abstract:

An investigation was carried out about NO reaction processes on the (001) surface of CaO by using Ab initio molecular dynamics (MD). The results obtained indicate that the spectroscopy is silent to most of the nitrogen oxide species adsorbed on CaO powders, despite deposition of paramagnetic NO molecules at room temperature.

Industrial Gas Manufacturing, Industrial gases, Nitrogen Oxide Gases, Nitrogen oxides, Nitrogen oxide

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