Excess protons in water-acetone mixtures

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Using molecular dynamics experiments, we analyze equilibrium and dynamical characteristics related to the solvation of excess protons in water-acetone mixtures. Our approach is based on the implementation of an extended valence-bond Hamiltonian, which incorporates translocation of the excess charge...

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Detalles Bibliográficos
Autores principales:	Semino, R., Laria, D.
Formato:	Artículo publishedVersion
Lenguaje:	Inglés
Publicado:	2012
Materias:	Acetone molecules Concentration dependence Dynamical characteristics Hydrogen bond acceptors Molar fractions Pure water Quantitative level Relative concentration Solvation shell Transition regions Valence bonds Water molecule Acetone Hydrogen bonds Molecular dynamics Proton transfer Shells (structures) Solvation Molecules
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00219606_v136_n19_p_Semino
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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