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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Structure and potential surface of liquid methanol in low temperature: comparison of the hydrogen bond network in methanol with water
- Abstracts: Studying the dielectric properties of a protein solution by computer simulation. Backbone motions of free and pheromone-bound major urinary protein studied by molecular dynamics simulation
- Abstracts: Direct determination of equilibrium thermodynamics and kinetic parameters from isothermal heat conduction microcalorimetry
- Abstracts: A critical evaluation of direct energy transfer as a tool for analysis of nanoscale morphologies in polymers. Application to block copolymer interfaces
- Abstracts: Theory and application. Photorefractive properties of poly(siloxane)-triarylamine-based composites for high-speed applications