Statistical thermodynamics and molecular simulations

Head of the group

prof. RNDr. Jiří Kolafa, CSc.
b jiri.kolafa@vscht.cz
e +420 22044 4257
d A325a
 https://web.vscht.cz/~kolafaj

Team members

Jiří Janek
Martin Klíma

Research topic

We investigate systems of many molecules by theoretical as well as pseudoexperimental methods using classical statistical thermodynamics.

While applying theoretical approaches as diagrammatic techniques and integral equations, we make use of modern methods of computer algebra.

The pseudoexperiment includes molecular dynamics and Monte Carlo simulations. We study a range of systems, from lattice models (e.g., of ice) to simple molecular system (hard spheres) to atomistic models (water and ice, salts, solutions). We also develop simulation methodology and force fields.