Monte Carlo simulation of the solution structure of simple alcohols in water-acetonitrile mixtures

Article Abstract:

Monte Carlo simulations are performed to explore the solution structure of ethyl, isopropyl, isobutyl, and tertiary butyl alcohols in pure water, pure acetonitrile, and different mixtures of the two solvents. The explicit solvent studies in NpT ensembles at T = 298 K illustrate that the solute 'discriminates' the solvent's components and that the composition of the first solvation shell differs from that of the bulk solution.

Ethanol, Ethyl Alcohol Manufacturing, Butanol, Isopropanol, Usage, Alcohol, Monte Carlo method, Monte Carlo methods, Structure, Alcohol, Denatured

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Theoretical and experimental studies on partitions of gamma-substituted butyric acids in chloroform/water and dichloromethane/water systems

Article Abstract:

A theoretical determination of the relative P value for the structural analogue gamma-amonibutyric acid (GABA), log P (GABA) - log P (GHB) is presented by measuring the log P value of gamma-hydroxybutyric acid (GHB) in chloroform/water and dichloromethane/water systems at T = 25 and 37 degree Centigrade. Free energy changes for the partition processes are calculated within thermodynamic cycles.

Butyric Acid, Methane, Mechanical properties

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Self-assembly of perfluorooctanoic acid (PFOA) and PS-b-P4VP in chloroform and the encapsulation of PFOA in the formed aggregates as the nanocrystallites

Article Abstract:

The self assembly of the complexes of perfluorooctanoic acid (PFOA) and polystyrene-block-poly(4-vinyl pyridine) in chloroform is reported. The PFOA molecules both connected and unconnected to the P4VP chains are crystallized within the aggregates and melt at different temperatures.

Cyclic Crude and Intermediate Manufacturing, Pyridine, Optical properties, Atomic properties

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