| dbo:abstract |
Die Kirkwood-Buff-Theorie (KB-Theorie) ist eine Theorie der Lösung von Molekülen. Sie verbindet makroskopische Stoffeigenschaften mit molekularen. (de) The Kirkwood–Buff (KB) solution theory, due to John G. Kirkwood and , links macroscopic (bulk) properties to microscopic (molecular) details. Using statistical mechanics, the KB theory derives thermodynamic quantities from pair correlation functions between all molecules in a multi-component solution. The KB theory proves to be a valuable tool for validation of molecular simulations, as well as for the molecular-resolution elucidation of the mechanisms underlying various physical processes. For example, it has numerous applications in biologically relevant systems. The reverse process is also possible; the so-called reverse Kirkwood–Buff (reverse-KB) theory, due to Arieh Ben-Naim, derives molecular details from thermodynamic (bulk) measurements. This advancement allows the use of the KB formalism to formulate predictions regarding microscopic properties on the basis of macroscopic information. (en) |
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Die Kirkwood-Buff-Theorie (KB-Theorie) ist eine Theorie der Lösung von Molekülen. Sie verbindet makroskopische Stoffeigenschaften mit molekularen. (de) The Kirkwood–Buff (KB) solution theory, due to John G. Kirkwood and , links macroscopic (bulk) properties to microscopic (molecular) details. Using statistical mechanics, the KB theory derives thermodynamic quantities from pair correlation functions between all molecules in a multi-component solution. The KB theory proves to be a valuable tool for validation of molecular simulations, as well as for the molecular-resolution elucidation of the mechanisms underlying various physical processes. For example, it has numerous applications in biologically relevant systems. (en) |
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Kirkwood-Buff-Theorie (de) Kirkwood–Buff solution theory (en) |
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