Monte carlo simulation of ethane in dilute aqueous solution
β Scribed by G.A. Jaroszkiewicz
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 569 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
We present a systematic study of both the size and attractive interaction strength effects on solvent clustering in infinitely dilute supercritical solutions. Both integral equation and computer simulation methods are brought to bear. We argue that monitoring the net local solvent density change due
algorithm is described which concentrates sampling in the neighborhood of the solute molecule in cahxhtions on dilute solutions\_ This improves the computational efficiency in the determination of many solution properties. Dilute solutions can be modeled by Monte Carlo computer calculations in a sy
Encrptu! rcsulk. solute-solvent and sohcnt-solvent radwl dulribullon I'~IICIIOIIS (rd8) obtamcd WIIII 3 SIOIIMCXIO (M. I'. T) simulation of an aqueous solution of ~rxwcthsnol Jre rcportcd. The solvauon oi the CIIJ md OHgroups or, similar to that of molccuk Ibc CH4 and HzO. whde the CHz is much more
The usual hfetropolis ltfonte Carlo afgorithm, when applied to highiy associated liquids iike ST-2 water is \_Ehown to be very siow in establishing equilibrium, and often Ieads to bottlenecks in configuration space. A new Jfgorithm is presented in which the Monte Carfo moves are biased in the direct