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Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid

✍ Scribed by Del Pópolo, Mario G.; Lynden-Bell, Ruth M.; Kohanoff, Jorge


Book ID
115519720
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
319 KB
Volume
109
Category
Article
ISSN
0022-3654

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Ab initio molecular-dynamics simulation
✍ X.F. Zhu; L.F. Chen 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 462 KB

Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid As x Se 1Àx at four compositions x ¼ 0:2, 0.4, 0.5, and 0.6. We present results for the static structure factors, frequency spectra, and the electronic density of states. The re