Related papers: Temperature Integration: an efficient procedure fo…
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…
A methodology is presented for estimating average values for the temperature and the frictional traction over a tool-workpiece interface using measured values of force and torque applied to the tool. The approach was developed specifically…
A new simulated tempering method, which is referred to as simulated tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated…
A variant of the parallel tempering method is proposed in terms of a stochastic switching process for the coupled dynamics of replica configuration and temperature permutation. This formulation is shown to facilitate the analysis of the…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…
This paper is a contribution to the understanding of the thermal properties of aging systems where statistically independent degrees of freedom with largely separated timescales are expected to coexist. Focusing on the prototypical case of…
A thermoelectric generator converts a temperature difference into electrical energy. Its energy conversion efficiency is determined by the steady-state temperature distribution inside the generator. By assuming the thermoelectric material…
Linear programming is used as a standard tool for optimising unit commitment or power flows in energy supply systems. For heat supply systems, however, it faces a relevant limitation: For them, energy yield depends on the output…
The Casimir force and free energy at low temperatures has been the subject of focus for some time. We calculate the temperature correction to the Casimir-Lifshitz free energy between two parallel plates made of dielectric material…
In statistical physics, the efficiency of tempering approaches strongly depends on ingredients such as the number of replicas $R$, reliable determination of weight factors and the set of used temperatures, ${\mathcal T}_R = \{T_1, T_2,…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…
Thermal aware routing and placement algorithms are important in industry. Currently, there are reasonably fast Green's function based algorithms that calculate the temperature distribution in a chip made from a stack of different materials.…
In office spaces, the ratio of energy consumption of air conditioning and lighting for maintaining the environment comfort is about 70%. On the other hand, many people claim being dissatisfied with the temperature of the air conditioning.…
The surface free energy is the difference between the free energies for a system with open boundary conditions and the same system with periodic boundary conditions. We use the quantum transfer matrix formalism to express the surface free…
Undoubtedly, one of the most significant advantages of luminescence thermometry is its ability to be used not only for spot temperature measurements but also for imaging temperature changes. Among the commonly proposed approaches,…
Modern problems in astronomical Bayesian inference require efficient methods for sampling from complex, high-dimensional, often multi-modal probability distributions. Most popular methods, such as Markov chain Monte Carlo sampling, perform…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
Parallel tempering Monte Carlo simulations have been applied to a variety of systems presenting rugged free-energy landscapes. Despite this, its efficiency depends strongly on the temperature set. With this query in mind, we present a…
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…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…