Browsing NTNU Open by Author "Economou, Ioannis"
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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 ...