Application for participation

If you wish to participate (as non-invited speaker), please fill in the application form below and send it by email to pkruger [at] chiba-u.jp no later than 1 August 2021. The total number of on-site participants is limited to 40. We shall inform you by 8 August whether your participation is accepted. Apart from invited talks there will be a poster session and a few contributed talks (15 min + 5 min discussion). All participants are encouraged to present a contribution as a poster or contributed talk. Unfortunately we have time only for very few contributed talks. If there are more applications for talks than time slots, we shall make a selection and ask some participants to present a poster instead. If your contribution is accepted, we ask you to send an abstract of one page maximum by August 31, 2021. Please use this template. There are no registration fees for accepted attendees.

Important dates:

 1 August 2021: Application deadline

 8 August 2021: Notification of acceptance

31 August 2021: Abstract (1-page) submission deadline

Application form

1) I want to participate in-person on-site / I prefer on-line participation

2) I am submitting a contribution. Yes / No

(a) Title:

(b) List of authors:

(c) Short abstract (500-2000 characters):

(d) Preferred presentation type: Poster / Short Talk

(Note that "short talk" may be changed to "poster" by the organisers)

Scientific Scope

The accurate description of density and concentration fluctuations is essential for the understanding of complex systems, mixtures and solutions. Fluctuations directly relate to thermodynamic properties such as partial molar volumes and -enthalpies, derivatives of chemical potentials, and isothermal compressibility [1]. Particle number fluctuations can be expressed as volume integrals over the pair distribution function (PDF), so-called Kirkwood-Buff integrals (KBI) [2], which provide a link between thermodynamic data and nanoscale structural properties [3]. KBI theory is an exact theory, valid for any solution or mixture in thermodynamic equilibrium, and it is widely used in physical chemistry and biochemistry. Until recently, however, for systems of great structural complexity and/or long-range correlations, KBIs could not be obtained accurately from molecular simulation because of severe finite size errors in (i) the long-range part of the PDF and (ii) its integration over volume. For both problems, efficient solutions have been proposed in the last few years. Ganguly et al. [4] and Cortes et al. [5] have devised new finite size corrections of the PDF that are considerably more accurate than all previous schemes [6]. Krüger et al. [7] have shown that the slow convergence of the volume integrals is because the standard integral truncation is unphysical. They have developed the correct finite volume generalization of KBI theory and fast converging extrapolations to the infinite volume limit. These conceptual breakthroughs have triggered a vivid activity in KB theory [8, 9, 10], which has been applied to ionic solutions [11], biological molecules, force field development [12], multicomponent fluids [13].

It is expected that the scope of KBI theory and concentration fluctuations will keep growing in coming years, with new applications to critical phenomena, ionic liquids, nematic phases, solid solutions etc. This will bring about new theoretical challenges such as the handling of long-range correlations, anisotropy, and internal degrees of freedom in molecules that will be discussed in the workshop.

Various other recent approaches in statistical mechanics of liquids and solutions will also be discussed, such as the combination of molecular simulations for the short-range part of the PDF with an approximate solution of the Ornstein-Zernike integral equations for the long-range part. In this respect, the recent combination of Monte-Carlo results with the hypernetted-chain approach has proved particularly successfully [9].

The calculation of accurate local thermodynamic properties from these approaches (fluctuation and/or KBI), was used to better understand the size dependence of thermodynamic properties and the link between structure of matter and thermodynamics from microscopic, mesoscopic to macroscopic scales. A consequence of these findings was to show the coherence between the concentration fluctuation/KBI approach, the Gibb’s thermodynamic of surfaces and the thermodynamics of small systems (nanothermodynamics) by T. H. Hill [14, 15].

From a practical point of view, the approaches offer new theoretical tools to investigate thermodynamic properties from the knowledge of the behavior of small numbers of individual elements or particles. In that sense it is well adapted to extract accurate thermodynamic properties from first principal calculations or from the simulation of heavy systems like biological systems or colloids. These points will be presented and discussed in the workshop. Another application is the analysis of images from microscopy that also will be addressed in the workshop. 

Given the new insights and fast progress in the field over the last few years, there is now a strong need to bring together the leading researchers in order to discuss the strengths and limitations of the various approaches. The workshop will be a great opportunity to discuss the state of the art and future developments and to generate new ideas both for further progress in methodology and novel applications.

List of invited speakers

Arieh Ben-Naim

Tel-Aviv, IL

Application of the Kirkwood Buff theory to protein folding and protein association

Giovanni Ciccotti

Rome, IT

Nico van der Vegt

Darmstadt, DE

Application of Kirkwood-Buff theory to problems in Hofmeister ion chemistry

Jadran Vrabec

Berlin, DE

Kirkwood-Buff integration from an application-oriented perspective

Marina Guenza

Oregon, US

Correlation between pair distribution functions and thermodynamics in coarse-grained models of polymers

Gennady Gor

Newark, US

Fluctuations in Confined Fluid from Molecular Simulation and their Relation to Experiments

Paul E Smith

Kansas, US

Local Electroneutrality in Electrolyte Solutions

Robinson Cortes-Huerto

Mainz, DE

From fluctuations to finite-size Kirkwood-Buff integrals: recent developments and some applications

Aurelien Perera

Paris, FR

Camel back shaped KBI

Doros Theodorou

Athens, GR

Thermodynamics of Binary Mixtures and Oligomeric Blends: A Simulation Approach Based on Kirkwood-Buff Theory

Jens Smiatek

Stuttgart, DE

Similia Similibus Solvuntur: Extensions of Molecular Theories For Industrial Applications

Seishi Shimizu

York, UK

Solvation, sorption, and in-between

Jean-François Dufrêche

Montpellier, FR

Strategies for the calculation of activity coefficients and excess properties in electrolyte solutions

Roland Netz

Berlin, DE

Optimization of ion and osmolyte force fields with Kirkwood-Buff integrals

Luc Belloni

Saclay, FR

Finite-size corrections and bridge functions in aqueous electrolytes

Daniel Borgis

Paris, FR

Partial molar volumes, solvation free energies and solvation structures using molecular density functional theory

Signe Kjelstrup

Trondheim, NO

Single-phase fluids confined within porous media

Isabelle Pochard

Besancon, FR

Colloidal particles adsorption fluctuations: experimental and Kirkwood Buff Integrals approaches