Thermodynamic and structural properties of methanol–water solutions using nonadditive interaction models
نویسندگان
چکیده
منابع مشابه
Structural and thermodynamic properties of Alumina
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15 صفحه اولstructural and thermodynamic properties of alumina
we have investigated the electronic structure and thermodynamic properties of supercell of the -al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...
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The nonadditive thermodynamic formalism is a generalization of the classical thermodynamic formalism, in which the topological pressure of a single function φ is replaced by the topological pressure of a sequence of functions Φ = (φn)n. The theory also includes a variational principle for the topological pressure, although with restrictive assumptions on Φ. Our main objective is to provide a ne...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2008
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.20877