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Structures and Hydrogen Bonding Analysis of N , N -Dimethylformamide and N , N -Dimethylformamide−Water Mixtures by Molecular Dynamics Simulations

✍ Scribed by Lei, Yi; Li, Haoran; Pan, Haihua; Han, Shijun

Book ID
119979021
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
380 KB
Volume
107
Category
Article
ISSN
1089-5639

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Molecular dynamics simulation of the structure of ion solvation shells in N,N-dimethylformamide
✍ L.P. Safonova; Yu.P. Puhovski 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 492 KB

Molecular dynamics simulations with new reliable quantum-chemically derived potential have been performed for Na + , K + , Cl -and Br -ions in liquid N,N-dimethylformamide (DMFA) at 233, 298, and 318 K. Structural properties of ion solvation shells were investigated through the radial distribution f