Theoretical studies of liquids by comput
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Luiz Carlos Gomide Freitas; João Manuel Marques Cordeiro; Fábio Luiz Laurenti Ga
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Article
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1999
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Elsevier Science
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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