Force field of the TMGL ionic liquid and the solubility of S[O.sub.2] and C[O.sub.2] in the TMGL from molecular dynamics simulation

Article Abstract:

Molecular dynamics simulations are used for investigating the solubility of the S[O.sub.2] and C[O.sub.2] gases in the 1,1,3,3-tetramethylguanidium lactate (TMG) lactic acid (LAC) ionic liquid (TMGL). The results have shown strong organization of S[O.sub.2] about the TMG cation and the LAC anion, but weak organization of C[O.sub.2] about the cation and the anion of the TMGL, which has explained the selectivity of the TMGL toward the S[O.sub.2] and C[O.sub.2].

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Sulfur Compounds, Usage, Molecular dynamics, Carbon compounds, Sulphur compounds

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Interfacial energy and the law of corresponding states 2: Associated fluids

Article Abstract:

A mesoscopic model for the liquid-vapor interface of nonpolar fluids is used in the case of polar associated compounds. The model yields a generalized behavior of the association factor as a function of the dielectric constant for the treated fluids and the calculated surface tension shows different degrees of association for seven polar fluids having different multivalent H-bond characters.

Science & research, Industrial Gas Manufacturing, Industrial gases, Hydrogen, Research, Chemical reactions, Surface tension

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