title: Kirkwood-Buff Analysis of Liquid Mixtures in an Open Boundary Simulation.
abstract: Using the adaptive resolution (AdResS) molecular dynamics scheme, we present a new approach to calculate the thermodynamic properties of liquid mixtures in an open boundary simulation. As a test case, we simulate methanol-water mixtures. We show that Kirkwood-Buff integrals (KBI), which directly connect global thermodynamic properties to microscopic molecular distributions, can be efficiently calculated over a wide range of methanol mole fractions by choosing only a very small (∼3% of total simulation domain) open boundary explicit (all atom) region and a surrounding coarse-grained reservoir that takes care of correct particle fluctuations.
authors.affiliation: Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Debashish
authors.initials: D
authors.lastname: Mukherji
authors.affiliation: Center for Smart Interfaces, Technical University Darmstadt, Petersenstrasse 32, 64287 Darmstadt, Germany.
authors.forename: Nico F A
authors.initials: NF
authors.lastname: van der Vegt
authors.affiliation: Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer
authors.affiliation: Institute for Mathematics, Freie Universität Berlin, Arnimallee 6, 14195 Berlin, Germany.|Max-Planck Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Luigi
authors.initials: L
authors.lastname: Delle Site