Accommodation of alcohols by the liquid/vapor interface of water: Molecular dynamics study
- Pacific Northwest National Lab., Richland, WA (United States). Environmental Molecular Sciences Lab.
Molecular dynamics computer simulations have been used in conjunction with statistical mechanical perturbation theory to examine the process by which water, ethanol, and ethylene glycol (1,2-ethanediol) molecules are transported from the vapor phase into bulk water. The calculated energetics for solvation in the bulk liquid and surface properties such as the surface tension of water and orientations of ethanol and ethylene glycol adsorbed at the water interface agree well with the corresponding experimental data. Currently, the uptake of trace species by water droplets is generally modeled by decoupling the process of mass accommodation at the interface from gas- and liquid-phase diffusion and then coupling the independent processes using an electrical resistance model. In the resistance model, the mass-accommodation coefficient is a measure of the competition between the kinetics of solvation into the bulk liquid and the kinetics of desorption back into the gas phase.
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 332701
- Journal Information:
- Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 5 Vol. 103; ISSN 1089-5647; ISSN JPCBFK
- Country of Publication:
- United States
- Language:
- English
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