Hydration of Fe+: A Monte Carlo simulation of water clusters and of a dilute aqueous solution
✍ Scribed by A. González-Lafont; J. M. Lluch; A. Oliva; J. Bertrán
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 616 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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
The free energy, internal energy and entropy for water clusters of 8 and 64 molecules have been calculated using the Monte Carlo method and both the Lie-Clementi (C-XII) and Stillinger (ST2) potential functions. Detailed structural data for a cluster of 64 water molecules was also obtained by averag
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
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
computer simulation is described for the dinucleotide duplex rGpC together with 562 water molecules at an environmental density of 1 g/cc in a cubic cell under periodic boundary conditions. Water-water interactions were treated using the TIP4P potential and the solute water interactions by TIP4P spl