Published 1987
| Version v1
Book
The liquid-liquid benzene-water interface - A Monte Carlo study
Description
A Monte Carlo simulation of the liquid-liquid benzene-water interface has been performed. Molecular pair potentials obtained from quantum mechanical calculations have been used. The two-phase system is confined to a rectangular boxed with edge lengths of 25 x 25 x 57 A. The phases remain separated after 70,000 configurations/molecule. The intrinsic interface is almost molecularly sharp, but the interfacial region is broadened by capillary waves. Water molecules in the interfacial region have a preferential orientation and the hydrogen bond network is affected
Additional details
Publishing Information
- Publisher
- ISOC 87 Secretarist, Room 209.
- Imprint Place
- London (UK)
- Imprint Title
- The impact of supercomputers on chemistry (Book of abstracts)
- Journal Page Range
- p. 5.
Conference
- Title
- 1. international conference of the impact of supercomputers on chemistry.
- Dates
- 13-16 Apr 1987.
- Place
- London (UK).
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- United States
- INIS RN
- 19047700
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- BENZENE; HYDROGEN; INTERFACES; LIQUIDS; MOLECULE-MOLECULE COLLISIONS; MOLECULES; MONTE CARLO METHOD; ORIENTATION; SIMULATION; WATER; WAVE FUNCTIONS
- Descriptors DEC
- AROMATICS; COLLISIONS; ELEMENTS; FLUIDS; FUNCTIONS; HYDROCARBONS; HYDROGEN COMPOUNDS; MOLECULE COLLISIONS; NONMETALS; ORGANIC COMPOUNDS; OXYGEN COMPOUNDS; POLAR SOLVENTS; SOLVENTS