Determination of structure and energetics for Gibbs surface adsorption layers of binary liquid mixture 1. acetone + water

Article Abstract:

The orientation, structure, and energetics of the vapor/acetone-water interface are studied with sum frequency generation vibrational spectroscopy. The polarization null angle method is used in SFG-VS to accurately determine the interfacial acetone molecule orientation, and it is found that the acetone molecule had its C=O group pointing into the bulk phase, one CH(sub 3) group facing up from the bulk, and the other CH(sub 3) group pointing into the bulk phase.

Usage, Optical properties, Gibbs' free energy, Vibrational spectra

---

Molecular dynamics simulation of the cybotactic region in gas-expanded methanol-carbon dioxide and acetone-carbon dioxide mixtures

Article Abstract:

Molecular dynamics (MD) simulation is used to describe the local solvation and transport effects in gas-expanded liquids (GXLs). The local anisotropic pair correlation function, orientational correlation functions and diffusion rates are described for two systems, C[O.sub.2]-expanded methanol and C[O.sub.2]-expanded acetone at 298 K and pressures up to 6 MPa.

Industrial Gas Manufacturing, Georgia, Industrial gases, Carbon Dioxide, Methanol, Molecular dynamics, Atomic properties

---

Chemisorption of acetone on carbon nanotubes

Article Abstract:

Studies on adsorption of acetone on carbon nanotubes both by experimental methods and hybrid quantum mechanical and semiempirical calculations are reported. Computed high binding energies for chemisorption using hybrid quantum mechanical and semiempirical calculations are in good agreement with the experimental thermal desorption data.

Methods, Analysis, Quantum theory, Quantum mechanics, Adsorption, Carbon allotropes

Similar abstracts:

• Abstracts: Characterization of the aid-base properties of oxide surfaces by (super 13) C CP/MAS NMR using adsorption of nitromethane
• Abstracts: Derivation of force field parameters for SnO(sub 2)-H(sub 2)O surface systems from plane-wave density functional theory calculations
• Abstracts: Quantitative determination of the speciation of surface vanadium oxides and their catalytic activity. Comparative study of bulk and supported V- Mo- Te- Nb- O mixed metal oxide catalysts for oxidative dehydrogenation of propane to propylene
• Abstracts: Desulfurization reactions on Ni2P(001) and alpha-Mo2C(001) surfaces: Complex role of P and C sites. Electron transfer at the gas-solid interface: Reaction of gas-phase MoCl(sub 5) with vanadium oxide supported on silica
• Abstracts: H(sub 2) formation from the radiolysis of liquid water with zirconia. H2 production in the radiolysis of aqueous SiO2 suspensions and slurries

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