Structural properties of pure simple alcohols from ethanol, propanol, butanol, pentanol, to hexanol: Comparing Monte Carlo simulations with experimental SAXS data

Article Abstract:

The configurational-bias Monte Carlo (MC) simulations and the small-angle X-ray scattering (SAXS) data are used together to analyze the structural properties of various pure simple alcohols, including ethanol, propanol, butanol, pentanol and hexanol. The study provides an insight in the binary and ternary microemulsion systems of the nonionic surfactant, which can be further employed to examine the structure of various alcohol-rich alcohol/water mixtures.

Science & research, Research, Intermolecular forces, Monte Carlo method, Monte Carlo methods, Structure, Report

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Monte Carlo calculations for alcohols and their mixtures with alkanes, transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols

Article Abstract:

The transferable potentials for phase equilibria atom (TraPPE-UA) force field for hydrocarbons is extended to primary, secondary and tertiary alcohols by introducing the following (pseudo-)atoms. Common hydroxyl O+H for all alcohols alpha-CH(sub 3), alpha-CH(sub 2) and alpha-C for methanol, primary, secondary and tertiary alcohols respectively.

Spectra, Alkanes, Simulated annealing (Mathematics)

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Simulation of vapor-liquid phase equilibria of primary alcohols and alcohol-alkane mixtures

Article Abstract:

The details of the molecular model, including the procedure used for developing the force field parameters for alcohol alcohol s are presented. These details are discussed with the results from the Gibbs ensemble simulation procedures.

Molecular structure, Gibbs' equation

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