Footnote:
Diese Datenquelle enthält auch Bestandsnachweise, die nicht zu einem Volltext führen.
Description:
Adaptive Resolution Simulation (AdResS) is a multi-resolution method with open system characteristics for modelling atomistic-level systems. In AdResS, a high-resolution open system is in contact with a reservoir of particles and energy, and the system is recreating the thermodynamics and physics of the full atomistic system of reference. In this thesis, the fundamental characteristics of the AdResS method are studied to provide a better understanding of the statistical mechanics undergoing within open system. Among the most relevant results, it is worth underlining the equivalence of the grand potential, determined theoretically, with the pressure, calculated numerically for the same volume of the atomistically resolved region. Moreover, such analysis led to a straightforward calculation of the chemical potential of the liquid under investigation for a wide range of thermodynamic conditions. It has been shown that the pressure difference resulting from the abrupt change of resolutions is compensated by the energy provided by the external force (thermodynamic force) in AdResS. Moreover, the chemical potential of AdResS is related to the chemical potential of the full-atomistic simulation of reference by calculating different contributions corresponding to the abrupt change of resolutions. Next, a fluctuating hydrodynamics (FHD) solver is designed to capture the small-scale fluctuations in the continuum simulations by adding a stochastic flux term to the Navier-Stokes equation of the compressible flow. Then, this continuum solver is coupled to the previously developed AdResS simulator through a small interface region by employing a novel coupling algorithm according to the non-equilibrium AdResS simulation. To this aim, a set of pre-calculated thermodynamic forces is prepared and the information on the continuum side transfers to the particle subdomain by interpolating proper thermodynamic force. The AdResS-FHD coupling system is developed and tested for various cases with different conditions and showed ...