Structures of alkyl benzoate binary mixtures: A Kirkwood-Buff fluctuation theory study using UNIFAC
Article Abstract:
The structure of the alkyl benzoate+n-alkane, and +alkan-1-ol binary mixtures are analyzed according to the Kirkwood-Buff fluctuation theory on the basis of both the mixture properties measured over a wide temperature range and the activity coefficients calculated with the modified UNIFAC model as well. Application of the model reveals both the microheterogenous structure and the clustering effects are strongly dependent on the chain length of the n-alkane and alkan-1-ol cosolvents.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
PVTx measurements of the N-methylpyrrolidone/methanol mixed solvent: Cubic and SAFT EOS analyses
Article Abstract:
The strongly nonideal behavior of the N-methylpyrrolidone (NMP) + methanol binary solvent was studied over the wide ranges of pressure and temperature. From the measured and derived excess properties, strong H-bonding is correlated with several cubic EOS, yielding inaccurate results with the most common equation of state (EOS) and very good data fitting with the Sako-Wu-Prausnitz equation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Properties and structure of aromatic ester solvents
Article Abstract:
The theoretical and experimental studies of the aromatic ester solvents family are presented. The molecular dynamics simulations have provided theoretical values of thermophysical properties and valuable molecular level structural information.
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:
- Abstracts: Structure of radicals from X-irradiated guanine derivatives: An experimental and computational study of sodium guanosine dihydrate single crystals
- Abstracts: Structure of inhomogeneous attractive and repulsive hard-core Yukawa fluid: Grand canonical Monte Carlo simulation and density functional theory study
- Abstracts: Vibration frequencies of Ca3Fe2Si3O12 andradite: An ab initio study with the CRYSTAL Code. Vibrational spectrum of katoite Ca3Al2[(OH)4]3: A periodic ab initio study
- Abstracts: Effect of lithium chloride on the palisade layer of the Triton-X-100 micelle: Two sites for lithium ions as revealed by solvation and rotational dynamics studies
- Abstracts: The composition and structure of Pd-Au surfaces. Modulation of molecular conductance induced by electrode atomic species and interface geometry