Kirkwood-Buff integration: A promising route to entropic properties?
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2018.12.015
Abstract: Abstract Kirkwood-Buff integration (KBI) is implemented into the massively-parallel molecular simulation tool ms2 and assessed by molecular dynamics simulations of binary liquid mixtures. The formalism of Kruger et al. (P. Kruger et al., J. Phys. Chem. Lett.… read more here.
Keywords: integration promising; promising route; route entropic; buff integration ... See more keywords
Study of molecular interactions and preferential solvation in binary mixtures of cyclohexane and (C5–C10) 1-alkanol by Kirkwood-Buff integrals
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.02.006
Abstract: Abstract Mixtures formed by cyclohexane + 1-alkanol have been investigated in the framework of the Kirkwood–Buff theory of solution. The alcohols considered are 1-pentanol up to 1-decanol. Data for the Kirkwood–Buff integrals, G i j excess or… read more here.
Keywords: solvation; alkanol; buff integrals; kirkwood buff ... See more keywords
Characterization of 1-alkanol + strongly polar compound mixtures from thermophysical data and the application of the Kirkwood-Buff integrals and Kirkwood-Fröhlich formalisms
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.03.012
Abstract: Abstract Mixtures formed by 1-alkanol and one strongly polar compound, nitromethane (NM), ethanenitrile (EtN), dimethyl sulfoxide (DMSO, sulfolane (SULF), nitrobenzene (NTBz) or benzonitrile (BzCN), have been investigated on the basis of a set of thermophysical… read more here.
Keywords: buff integrals; polar compound; thermophysical data; kirkwood buff ... See more keywords
Gastrophysics: Statistical thermodynamics of biomolecular denaturation and gelation from the Kirkwood-Buff theory towards the understanding of tofu
Sign Up to like & getrecommendations! Published in 2017 at "Food Hydrocolloids"
DOI: 10.1016/j.foodhyd.2016.07.022
Abstract: Sugars, alcohols, or salts, when added to food, affects the heat denaturation of proteins and the sol-gel transition of macromolecules. Such an effect of cosolvents has long been known and exploited; yet understanding how they… read more here.
Keywords: kirkwood buff; theory; thermodynamics; buff theory ... See more keywords
Influence of Cosolutes on Chemical Equilibrium: a Kirkwood–Buff Theory for Ion Pair Association–Dissociation Processes in Ternary Electrolyte Solutions
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b12255
Abstract: We present an application of the Kirkwood–Buff theory, which is introduced to describe the influence of cosolutes on the chemical equilibrium between dissociated and associated ion pairs in ternary electrolyte solutions. Our approach makes use… read more here.
Keywords: kirkwood buff; chemical equilibrium; electrolyte solutions; theory ... See more keywords