Molecular dynamics simulations have been performed for 8 methanol-water solutions using rigid and flexible potential models. The heat capacity, the radial distribution fbnctions and potential mean force obtained by MD simulations were compared to previous simuhuions and experimental results. Special
Molecular dynamics simulation of NaCl solutions in methanol—water mixtures. Intramolecular vibrations of the solvent components
✍ Scribed by Ewa Hawlicka; Dorota Swiatla-Wojcik
- Book ID
- 108430578
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 520 KB
- Volume
- 218
- Category
- Article
- ISSN
- 0301-0104
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Previous simulations of aqueous solutions of immobilized pairs of simple hydrophilic or hydrophobic model solutes have been extended to consider a mixed hydrophobic-hydrophilic pair. Results show that the replacement of a hydrophilic group with a hydrophobic group can induce relevant changes in the