Blar i NTNU Open på forfatter "Krüger, Peter"
-
Kirkwood-Buff integrals from molecular simulation
Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Simon, Jean-Marc; Vlugt, Thijs J.H. (Journal article; Peer reviewed, 2019)The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial ... -
Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects
Dawass, Noura; Krüger, Peter; Schnell, Sondre Kvalvåg; Moultos, Othonas A.; Economou, Ioannis; Vlugt, Thijs J.H.; Simon, Jean-Marc (Peer reviewed; Journal article, 2020)Kirkwood–Buff (KB) integrals provide a connection between microscopic properties and thermodynamic properties of multicomponent fluids. The estimation of KB integrals using molecular simulations of finite systems requires ... -
Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit
Simon, Jean-Marc; Krüger, Peter; Schnell, Sondre Kvalvåg; Vlugt, Thijs J.H.; Kjelstrup, Signe; Bedeaux, Dick (Peer reviewed; Journal article, 2022)The Kirkwood–Buff theory is a cornerstone of the statistical mechanics of liquids and solutions. It relates volume integrals over the radial distribution function, so-called Kirkwood–Buff integrals (KBIs), to particle ...