Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes

Article Abstract:

The extension of the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field to the ether, glycol, ketone, and aldehyde functionalities is presented. Also, the structures of hydrogen-bonded aggregates were investigated for 1,2-ethanediol and 2-methoxyethan-1-ol, where the average hydrogen bond energies were found to be about -20 and -14 kJ mol(super -1) for inter- and intramolecular hydrogen bonds, respectively.

Science & research, Research, Aldehydes, Phase rule and equilibrium, Phase equilibrium, Ketones, Glycols, Glycols (Class of compounds)

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Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds

Article Abstract:

The explicit hydrogen version of the transferable potentials for phase equilibria (TraPPE-EH) force field is extended to benzene, pyridine, diazenes and five-membered aromatic heterocycles with sulfur, oxygen and nitrogen heteroatoms. The extension of the TraPPE-SH force field with five new Lennard-Jones sites has described the vapor-liquid equilibrium properties of benzene and the aromatic heterocycles.

All Other Basic Inorganic Chemical Manufacturing, Petrochemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Benzene, Sulfur Compounds, Nitrogen Compounds, Sulphur compounds

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