Electron donor-acceptor interactions in ethanol-CO2 mixtures: An ab initio molecular dynamics study of supercritical carbon dioxide
Article Abstract:
The nature of interactions between ethanol and carbon dioxide is characterized using simulations via the Car-Parrinello molecular dynamics method. Optimized geometries and energetics of free-standing ethanol-CO2 clusters exhibit evidence for a relatively more stable electron donor-acceptor (EDA) complex between these two species rather than a hydrogen-bonded configuration.
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:
Molecular simulations of the pressure, temperature, and chemical potential dependencies of clay swelling
Article Abstract:
A new method that determines clay swelling thermodynamics from computer simulation is discussed and evaluated. Results reveal that the temperature dependence and pressure dependence of clay swelling are directly related to the composite system entropy and volume change, respectively, that accompany swelling.
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:
Room temperature phosphorescence of 1-Bromo-4-(bromoacetyl) naphthalene induced synergetically by beta-Cyclodextrin and Brij30 in the presence of oxygen
Article Abstract:
Strong room temperature phosphorescence (RTP) of 1-bromo-4-(bromoacetyl)naphthalene (BBAN) is induced synergetically by beta-CD and Brij30 without removal of oxygen dissolved in the solution BBAN, and Brij30. Some factors affecting RTP intensity, such as standing time and ethanol are discussed.
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: On the nature of water interacting with Bronsted acidic sites. Ab initio molecular dynamics study of hydrated HSAPO-34
- Abstracts: Exciton delocalization and initial dephasing dynamics of purple bacterial LH2. Absorbance detected magnetic resonance spectra of the FMO complex of prosthecochloris aestuarii reconsidered: exciton simulations
- Abstracts: Average correlation functions of hard convex body mixtures. Surface dilational modulus or Gibbs' elasticity of protein adsorption layers
- Abstracts: Isothermal titration calorimetric and electromotive force studies on binding interactions of hydrophobic ethoxylated urethane and sodium dodecyl sulfate of different molecular masses
- Abstracts: Nanotube functionalization and polymer grafting: An ab initio study