Related papers: A statistical perspective on microsolvation
Describing open quantum systems far from equilibrium is challenging, in particular when the environment is mesoscopic, when it develops nonequilibrium features during the evolution, or when the memory effects cannot be disregarded. Here, we…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
In the realm of statistical mechanics, it has been established that there is no distinction between the micro-canonical and canonical ensembles in the thermodynamic limit. However, this paradigm may alter when addressing statistical…
We study dipolarly coupled three dimensional spin systems in both the microcanonical and the canonical ensembles by introducing appropriate numerical methods to determine the microcanonical temperature and by realizing a canonical model of…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
The stochastic thermodynamics of systems with a few degrees of freedom has been studied extensively so far. We would like to extend the study to systems with more degrees of freedom and even further-continuous fields with infinite degrees…
The wavelength of a periodic spatial structure of Turing type is an intrinsic property of the considered reaction-diffusion dynamics and we address the question of its control at the microscopic scale for given dynamical parameters. The…
The thermodynamic properties of systems with long-range interactions is still an ongoing challenge, both from the point of view of theory as well as computer simulation. In this work we study a model system, a Coulomb gas confined inside a…
In this article we investigate the long time behavior of solutions to a class of infinitely many master equations defined from transition rates that are suitable for the description of a quantum system approaching thermodynamical…
We consider the statistical mechanics of a small gaseous system subject to a constant external field. As is well known, in the canonical ensemble the system i) obeys a barometric formula for the density profile and ii) the kinetic…
Conventional thermo-statistics address infinite homogeneous systems within the canonical ensemble. However, some 170 years ago the original motivation of thermodynamics was the description of steam engines, i.e. boiling water. Its essential…
We propose a new approach to justify the use of the microcanonical ensemble for isolated macroscopic quantum systems. Since there are huge number of independent observables in a macroscopic system, we cannot see all of them. Actually what…
Aggregation transitions in disordered mesoscopic systems play an important role in several areas of knowledge, from materials science to biology. The lack of a thermodynamic limit in systems that are intrinsically finite makes the…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $\sigma$, the state of the system is described by a density distribution $\rho(\sigma)$ whose form is…
Lack of knowledge about the detailed many-particle motion on the microscopic scale is a key issue in any theoretical description of a macroscopic experiment. For systems at or close to thermal equilibrium, statistical mechanics provides a…
We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating…
We present a geometric and dynamical approach to the micro-canonical ensemble of classical Hamiltonian systems. We generalize the arguments in \cite{Rugh} and show that the energy-derivative of a micro-canonical average is itself…
Under the conditions of weak Langmuir turbulence, a self-consistent wave-particle Hamiltonian models the effective nonlinear interaction of a spectrum of M waves with N resonant out-of-equilibrium tail electrons. In order to address its…
There exists a wide variety of works on the dynamics of large populations ranging from simple heuristic modeling to those based on advanced computer supported methods. Their interconnections, however, remain mostly vague, which…
It has recently been shown, by application of statistical mechanical methods to determine the canonical ensemble governing the equilibrium distribution of operator initial values, that complex quantum field theory can emerge as a…