Related papers: Microscopic expressions for the thermodynamic temp…
With the help of metadynamics it is possible to calculate efficiently the free energy of systems displaying high energy barriers as a function of few selected "collective variables". In doing this, the contribution of all the other degrees…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
Depending on the exact experimental conditions, the thermodynamic properties of physical systems can be related to one or more thermostatistical ensembles. Here, we survey the notion of thermodynamic temperature in different statistical…
Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…
It is shown that the partial temperatures of a homogeneous multicomponent gas mixture in the thermodynamical equilibrium cannot be equal to each other. New general solutions for equilibrium distribution functions of the multicomponent…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the…
The ergodic hypothesis asserts that a classical mechanical system will in time visit every available configuration in phase space. Thus, for an ergodic system, an ensemble average of a thermodynamic quantity can equally well be calculated…
We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with…
We solve the Schr\"odinger wave equation for the generalized Morse and Cusp molecular potential models. In the limit of high temperature, at first, we need to calculate the canonical partition function which is basically used to study the…
We present a new dynamical approach for measuring the temperature of a Hamiltonian dynamical system in the micro canonical ensemble of thermodynamics. We show that under the hypothesis of ergodicity the temperature can be computed as a…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
Concepts of everyday use like energy, heat, and temperature have acquired a precise meaning after the development of thermodynamics. Thermodynamics provides the basis for understanding how heat and work are related and with the general…
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…
Thermodynamic functions of the ideal Fermi gas at arbitrary temperatures are calculated using the standard Fermi-Stoner functions. The properties of the Fermi-Stoner functions are analyzed. The limiting cases of low-temperature and…
We show how the macroscopic state variables pressure, entropy and temperature of equilibrium thermodynamics can be consistently derived from the (quantum) chaotic spectral structure of one or two particles in two-dimensional domains. This…
Using the formalism of geometrothermodynamics, we investigate the geometric properties of the equilibrium manifold for diverse thermodynamic systems. Starting from Legendre invariant metrics of the phase manifold, we derive thermodynamic…
This paper initiates the systematic study of thermal field theory for generic equilibrium density matrices, which feature arbitrary values not only of temperature and chemical potentials, but also of average angular momentum. The focus here…
Thermodynamic conventions suffer from describing dynamical distinctions, especially when the structural and energetic changes induced by localized rare events are insignificant. By using the ensemble theory in the trajectory space, we…