Fugacity coefficients of saturated water from molecular simulation

Article Abstract:

Isothermal-isobaric Monte Carlo molecular simulation is used to measure the vapor-phase fugacity coefficients and equation of state of three fixed-charge models of water that are SPC/E, MSPC/E, and TIP3P. Findings reveal that the model show significant deviation from ideal-gas behavior, considerably more than seen experimentally, and a second-order virial treatment does not fully characterize the behavior.

Usage, Water, Molecular structure, Monte Carlo method, Monte Carlo methods

---

A simple quantum statistical thermodynamics interpretation of an impressive phase diagram pressure shift upon (H/D) isotopic substitution in mater +3-methylpyridine

Article Abstract:

A quantum mechanical approach is introduced for the description of the pressure isotopic substitution in water +3-methylpyridine by a molecular based interpretation of the phase diagrams. The differences in the vibrational mode frequencies of water from the pure to the dilution state show a calculated red shift, though the overall frequencies contribution is estimated as a blue shift.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Pyridine, Quantum theory, Quantum mechanics, Thermodynamics, Methyl groups, Methyl compounds

---

Pressure, isotope and water co-solvent effects in liquid-liquid equilibria of (ionic liquid + alcohol) systems

Article Abstract:

Studies done on liquid-liquid phase splitting in ternary mixtures that contain a room-temperature ionic liquid and an alcohol aqueous solution -namely, [bmim][PF6] + ethanol + water and [bmim] [NTf2] + 2-methypropanol + water using a He-Ne laser light-scattering method is reported. It was found that both ternary mixtures exhibit a very pronounced water-alcohol co-solvent effect.

Observations, Optical properties, Alcohols, Laser photochemistry, Aqueous solution reactions

Similar abstracts:

• Abstracts: Elastic properties of a single lamella of montmorillonite by molecular dynamics simulation. Molecular dynamics study on class A beta-lactamase: hydrogen bond network among the functional groups of penicillin G and side chains of the conserved residues in the active site
• Abstracts: Stability and migration of metal ions in G4-wires by molecular dynamics simulations. Stabilization of the noncomplementary guanine-adenine base pairs by Zn (II) ions, an ab initio SCF-MI study
• Abstracts: Specific ionic effects on weak polyelectrolyte multilayer formation. Interpolyelectrolyte reactions in solutions of Polycarboxybetaines
• Abstracts: Specific ionic effects on weak polyelectrolyte multilayer formation. part 2 Study of the effect of polyion charge density on structural properties of complexes between poly(acrylic acid) and Alkylpyridinium surfactants
• Abstracts: Visualization of different pathways of DNA release from interpolyelectrolyte complex. Polyelectrolytes in electric fields

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