13.10.2022 14:30 s.t. - Seminarroom 25.32 O2.51
Felix Höfling: „Theory and simulation of liquid samples with open boundaries”
Department of Mathematics and Computer Science, FU Berlin

The presence of a confining boundary can change the local structure of a liquid markedly. However, also open boundaries can modify the outcomes of observations made on a sample that is virtually cut out from a large piece of homogeneous liquid. I will show that local den- sity fluctuations pick up finite-size corrections in the presence of a surface with free bound- ary conditions [1]. The analytic expressions, in excellent agreement with simulation data, show that the effect is particularly pronounced if the size of the open sub-volume decreases below the correlation length. This dependence can be used to establish a finite-size scaling analysis based on open subsystems for the calculation of critical points in the phase diagram of, e.g., a binary liquid [2]. To this end, it is necessary to account for two competing length scales: the extent of the sub-volume and the size of the simulation box. Eventually, I will discuss molecular dynamics simulations far from equilibrium by coupling an open system to thermodynamically distinct reservoirs [3]. We have used this approach to study steady heat and mass flows in liquid samples.


  1. F. Höfling and S. Dietrich, J. Chem. Phys. 153, 054119 (2020)
  2. Y. Pathania, D. Chakraborty, and F. Höfling, Adv. Theory Simul. 4, 2000235 (2021)
  3. R. Ebrahimi Viand, F. Höfling, R. Klein, and L. Delle Site, J. Chem. Phys. 153, 101102 (2020)

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