Related papers: A statistical perspective on microsolvation

Thermodynamics with internal variables is a common approach in continuum mechanics to model inelastic (i.e., non-equilibrium) material behavior. While this approach is computationally and theoretically attractive, it currently lacks a…

The investigation of phase coexistence in systems with multi-component order parameters in finite systems is discussed, and as a generic example, Monte Carlo simulations of the two-dimensional q-state Potts model (q=30) on LxL square…

The classical wave-particle Hamiltonian is considered in its generalized version, where two modes are assumed to interact with the co-evolving charged particles. The equilibrium statistical mechanics solution of the model is worked out…

We introduce a quantum Monte Carlo method at finite temperature for interacting fermionic models in the canonical ensemble, where the conservation of the particle number is enforced. Although general thermodynamic arguments ensure the…

We present an extension of the ergodic, mixing, and Bernoulli levels of the ergodic hierarchy for statistical models on curved manifolds, making use of elements of the information geometry. This extension focuses on the notion of…

Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…

We propose a new formulation of the statistical multifragmentation model based on the analysis of the virial expansion for a system of the nuclear fragments of all sizes. The developed model not only enables us to account for short-range…

Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…

We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…

In this paper we present a self-contained macroscopic description of diffusive systems interacting with boundary reservoirs and under the action of external fields. The approach is based on simple postulates which are suggested by a wide…

Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties…

A new statistical ensemble is examined using the example of classical one-component simple fluid. It's logical to call it an open ensemble, because its peculiarity is the inclusion in the consideration some surrounding area. Calculations…

Macroscopic thermodynamics of equilibrium is constructed for systems obeying power-law canonical distributions. With this, the connection between macroscopic thermodynamics and microscopic statistical thermodynamics is generalized. This is…

We present a novel Ensemble Monte Carlo Growth method to sample the equilibrium thermodynamic properties of random chains. The method is based on the multicanonical technique of computing the density of states in the energy space. Such a…

The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…

An exact analytical solution of the statistical multifragmentation model is found in thermodynamic limit. Excluded volume effects are taken into account in the thermodynamically self-consistent way. The model exhibits a 1-st order phase…

We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…

We investigate dynamics of a small quantum system open to a bath with thermostat. We introduce another bath, called super bath, weakly coupled with the bath to provide it with thermostat, which has either the Lindblad or Redfield type. We…

Microcanonical thermodynamics allows the application of statistical mechanics both to finite and even small systems and also to the largest, self-gravitating ones. However, one must reconsider the fundamental principles of statistical…

Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…