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Theoretical studies of liquids by computer simulations: the methanol-pyridine mixture

✍ Scribed by AndréLuiz Lopes Sinoti; JoséRoberto dos Santos Politi; Luiz Carlos Gomide Freitas


Book ID
113258833
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
879 KB
Volume
366
Category
Article
ISSN
0166-1280

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Theoretical studies of liquids by comput
✍ Luiz Carlos Gomide Freitas; João Manuel Marques Cordeiro; Fábio Luiz Laurenti Ga 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 893 KB

Monte Carlo simulation results for pure liquid acetone and water-acetone mixtures calculated in the isothermal and isobaric (NPT) ensemble at T=298K and p=l.0atm are presented. The TIP4P model was used for water and optimized potential for liquid simulation (OPLS) force field parameters used for ace