Accurate prediction of absolute acidity constants in water with a polarizable force field: Substituted phenols, methanol, and imidazole

Article Abstract:

Validity of a force field with explicit treatment of electrostatic polarization in a form of inducible point dipoles and computing acidity constants was tested by calculating absolute pK(sub a) values of substituted phenols, methanol, and imidazole in water with the molecular dynamics technique. The results demonstrate that empirical force fields can be used to predict the absolute acidity constants with the accuracy of ca. 0.8 units.

Phenols, Phenols (Class of compounds)

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Molecular dynamics simulation of Nafion oligomer solvation in equimolar methanol-water mixture

Article Abstract:

Solvation of Nafion oligomer in equimolar water-methanol solution by means of molecular dynamics simulation is studied. The result reveals that the molecular simulation methods and force field developed are suitable for the solvation and transport in perfluorinated polyelectrolytes.

Oligomers

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Molecular dynamics simulation of microstructure and molecular mobilities in swollen nafion membranes

Article Abstract:

The microphase segregation in the nafion perfluorinated membrane at different water contents was studied using molecular dynamics formula. In contrast to the conventional network models, the water clusters do not form a continuous hydrophilic subphase.

Microstructure, Microstructures

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