Optimized intermolecular potential for aromatic hydrocarbons based on Anisotropic United Atoms. 2. alkylbenzenes and styrene

Article Abstract:

An optimization is performed for the parameters of an Anisotropic United Atoms (AUA) intermolecular potential for thermodynamic prediction using both Gibbs ensemble and NPT Monte Carlo simulations. Although the proposed AUA model is found to be very simple, as it does not include any electrostatic charges, it accounts fairly well for the influence of the alkyl substituents over a large range of temperature and carbon number.

Alkylbenzenes, Alkylbenzene, Styrene

---

Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. III. Polyaromatic and naphthenoaromatic hydrocarbons

Article Abstract:

A new anistropic united atoms intermolecular potential parameter set is proposed for the carbon force centers connecting the aromatic rings of polyaromatic hydrocarbons to predict thermodynamic properties using both the Gibbs ensemble and NPT Monte Carlo simulations. Vaporization enthalpy, liquid density, and normal boiling temperature are reproduced with good accuracy.

Science & research, Spain, Research, Analysis, Thermodynamics

---

Optimized intermolecular potential for aromatic hydrocarbons based on Anisotropic United Atoms. 1. Benzene

Article Abstract:

An optimization is performed for the parameters of an Anisotropic United Atoms intermolecular potential for benzene for thermodynamic property prediction using Gibbs Ensemble and NPT Monte Carlo simulations. The new model provides a good representation of the liquid structure, as revealed by the carbon-carbon radial distribution function.

Petrochemical Manufacturing, Benzene

Similar abstracts:

• Abstracts: Electronic decoherence induced by intramolecular vibrational motions in a betaine dye molecule. High-pressure tuning of excited states: distinguish the emission of exciplexes in the intramolecular electron transfer compound
• Abstracts: Magnetic phase transition in a heteromolecular hydrogen-bonded complex of nitronylnitroxide radicals. Multifrequency EPR study of metallofullerenes: Eu@C(sub 82) and Eu@(sub 74)
• Abstracts: Evolution of a lamellar domain structure for an equilibrating lyotropic liquid crystal. Hydrothermal growth and optical properties of doughnut-shaped ZnO microparticles
• Abstracts: An optical waveguide study on the nanopore formation in block copolymer/homopolymer thin films by selective solvent swelling
• Abstracts: Stimulating effect of graphite admixture on hydrogen sorption-desorption properties of mechanically activated titanium powder

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.