Related papers: A statistical perspective on microsolvation
Stochastic thermodynamics extends classical thermodynamics to small systems in contact with one or more heat baths. It can account for the effects of thermal fluctuations and describe systems far from thermodynamic equilibrium. A basic…
We describe in detail a mathematical framework in which statistical ensembles of hybrid classical-quantum systems can be properly described. We show how a maximum entropy principle can be applied to derive the microcanonical ensemble of…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…
Equilibrium statistics of Hamiltonian systems is correctly described by the microcanonical ensemble. Classically this is the manifold of all points in the $N-$body phase space with the given total energy. Due to Boltzmann's principle,…
The most complicated phenomena of equilibrium statistics, phase separations and transitions of various order and critical phenomena, can clearly and sharply be seen even for small systems in the topology of the curvature of the…
The basic quantity for the description of the statistical properties of physical systems is the density of states or equivalently the microcanonical entropy. Macroscopic quantities of a system in equilibrium can be computed directly from…
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normally bond lengths, but also possibly bond angles. However, as…
This thesis investigates the interactions of different degrees of freedom of one joint system within the theory of stochastic thermodynamics. First, a comprehensive introduction to the subjects of stochastic processes, information theory…
The grand potential for open systems describes thermodynamics of fluid flows at low Mach numbers. A new system of reduced equations for the grand potential and the fluid momentum is derived from the compressible Navier-Stokes equations. The…
In traditional thermodynamical and statistical-mechanical approaches one has (some) detailed knowledge of the principles governing the microdynamics of a system. However in many instances we may not have a Hamiltonian or good information…
Microcanonical equations for several thermodynamic properties of a system, suitable for molecular dynamics simulations, are derived from the nonextensive Tsallis entropy functional. Two possible definitions of temperature, the usual one and…
In statistical physics, the challenging combinatorial enumeration of the configurations of a system subject to hard constraints (microcanonical ensemble) is mapped to a mathematically easier calculation where the constraints are softened…
According to thermodynamics, the specific heat of Boltzmannian short-range interacting systems is a positive quantity. Less intuitive properties are instead displayed by systems characterized by long-range interactions. In that case, the…
We derive and validate a partition function for low-dimensional systems interacting with a heat bath, addressing the general issue of thermodynamic modeling of nanoscale systems. In contrast to bulk systems in the canonical (NVT) ensemble…
We use quantum Monte Carlo methods in the framework of the interacting nuclear shell model to calculate the statistical properties of nuclei at finite temperature and/or excitation energies. With this approach we can carry out realistic…
Thermodynamical properties of nuclear matter undergoing multifragmentation are studied within a simplified version of the statistical model. An exact analytical solution has been found for the grand canonical ensemble. Excluded volume…
The statistical mechanical description of small systems staying in thermal equilibrium with an environment can be achieved by means of the Hamiltonian of mean force. In contrast to the reduced density matrix of an open quantum system, or…
When at equilibrium, large-scale systems obey conventional thermodynamics because they belong to microscopic configurations (or states) that are typical. Crucially, the typical states usually represent only a small fraction of the total…
Equilibrium canonical distribution in statistical mechanics assumes weak system-bath coupling (SBC). In real physical situations this assumption can be invalid and equilibrium quantum statistics of the system may be non-canonical. By…
We discuss general thermodynamic properties of molecular structure formation processes like protein folding by means of simplified, coarse-grained models. The conformational transitions accompanying these processes exhibit similarities to…