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Monte Carlo simulation of model amphiphile-oil–water systems
Abstract
A square-lattice model of amphiphile-oil–water systems is developed in which oil and water molecules occupy single sites and amphiphiles occupy chains of sites. Energies and free energies estimated by Monte Carlo sampling of configuration space show that when the head, or water-loving portion, of the amphiphile has no tendency to hydrate or surround itself with water, as opposed to surrounding itself with other heads, the capability of even long amphiphiles to solubilize repellant oil and water into a single phase is weak. Although the Monte Carlo free energies deviate markedly from those given by quasichemical theory, the deviation of the phase behavior is modest. Computer drawings of typical equilibrium configurations show highly irregular interfaces, apparently caused by capillary waves which are pronounced in two dimensions.
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Cites
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Cited by
Coarse grain models and the computer simulation of soft materials
Nielsen, S. O., Lopez, C. F., Srinivas, G., & Klein, M. L. (2004) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/16/15/r03 · Cited by 423
Biological and synthetic membranes: What can be learned from a coarse-grained description?
MULLER, M., KATSOV, K., & SCHICK, M. (2006) · Physics Reports · doi:10.1016/j.physrep.2006.08.003 · Cited by 320
Metadata
- Authors
- Larson, R. G., Scriven, L. E., & Davis, H. T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1985-09-01
- Volume
- 83
- Issue
- 5
- Pages
- 2411-2420
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1969705753
- Cited by
- 311
- References
- 1
- FWCI
- 4.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- Larson, R. G., Scriven, L. E., & Davis, H. T. (1985). Monte Carlo simulation of model amphiphile-oil–water systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.449286
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