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
✦ LIBER ✦
Structure of a methanol–water microdroplet: a molecular simulation study
✍ Scribed by Elena N. Brodskay; Simon W. de Leeuw
- Book ID
- 111729893
- Publisher
- Royal Society of Chemistry
- Year
- 1997
- Tongue
- English
- Weight
- 238 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0959-9436
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Structure of methanol-methanol associate
✍
S.Y. Noskov; M.G. Kiselev; A.M. Kolker; B.M. Rode
📂
Article
📅
2001
🏛
Elsevier Science
🌐
English
⚖ 510 KB
Molecular–Dynamic Simulation of Mixed Wa
✍
E. N. Brodskaya
📂
Article
📅
2001
🏛
Springer
🌐
English
⚖ 82 KB
Molecular simulation study of water–meth
✍
Shevade, Abhijit V.; Jiang, Shaoyi; Gubbins, Keith E.
📂
Article
📅
2000
🏛
American Institute of Physics
🌐
English
⚖ 291 KB
Molecular Simulation Study of Nafion Mem
✍
Vishnyakov, Aleksey; Neimark, Alexander V.
📂
Article
📅
2000
🏛
American Chemical Society
🌐
English
⚖ 312 KB
Effects of Confinement on Water Structur
✍
Hirunsit, P.; Balbuena, P.B.
📂
Article
📅
2007
🏛
American Chemical Society
🌐
English
⚖ 428 KB
Structure and dynamics of methanol in wa
✍
Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode
📂
Article
📅
2010
🏛
John Wiley and Sons
🌐
English
⚖ 169 KB
👁 2 views
## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct