International Workshop on Kirkwood-Buff theory and applications

Chiba, Japan, 20 May 2019


Chiba University   Nishi-Chiba campus  
Science and Technology Building II   (T18,自然科学系総合研究棟2, Bldg 9 on map)  
2nd Floor, Multimedia Lecture Room


Kirkwood-Buff theory is a cornerstone of statistical mechanics of liquids and solutions. It relates volume integrals over the pair-distribution function, so-called Kirkwood-Buff integrals (KBI), to particle number fluctuations and thereby to various thermodynamics quantities such as the isothermal compressibility and molar volumes. Recently the field has seen a strong revival with breakthroughs in the numerical computation of the KBIs and appplications to complex systems including bio-molecules. The purpose of this workshop is to bring together leading experts in Kirkwood-Buff theory and applications from Japan and abroad, for keeping abrest with the latest developments and discussing future avenues.

Invited speakers

Jean-Marc Simon     U. Burgundy, Dijon, France
Shuntaro Chiba     Riken, Yokohama, Japan
Sondre Schnell     N.T.N.U. Trondheim, Norway
Noura Dawass     T.U. Delft, The Netherlands

Organisation: Peter Krüger (chair), Jean-Marc Simon.
Secretary: Yuri Shinozuka


Monday, 20 May 2019, 13:15-17:30
Time   Speaker Title
13:15 (P. Krüger) Opening address
13:20 Noura Dawass Kirkwood-Buff integrals from molecular simulation
14:00 Jean-Marc Simon Kirkwood-Buff Integrals and Nano-Thermodynamics: application to chemically constrained systems
14:40 Shuntaro Chiba KBI derived from MD simulations using a polarizable force field
15:20 Coffee break
15:40 Sondre Schnell pykbi: an open source Python approach to solving Kirkwood-Buff integrals
16:20 Peter Krüger Generalization of KBI theory to solids
17:00 Round table on future developments of KBI theory
17:25 (J.-M. Simon) Closing remarks

18:00-20:00   workshop dinner