Kirkwood-Buff integration: A promising route to entropic properties?
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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