相关论文: Atomistic simulation of barocaloric effects

In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…

At present, there is a worldwide effort to use cold atoms to simulate strongly correlated quantum many-body systems. It is hoped that these "simulations" will provide solutions to many unsolved problems. However, the relevant energy scales…

The pressure-dependent evolution of the spin crossover (SCO) transition has garnered significant interest due to its connection to the giant barocaloric effect (BCE) near room temperature. Pressure alters both the molecular and solid-state…

We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…

Heat-Bath Algorithmic Cooling is a set of techniques for producing highly pure quantum systems by utilizing a surrounding heat-bath and unitary interactions. These techniques originally used the thermal environment only to fully thermalize…

Heat-bath algorithmic cooling (AC) of spins is a theoretically powerful effective cooling approach, that (ideally) cools spins with low polarization exponentially better than cooling by reversible entropy manipulations alone. Here, we…

In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…

Quantum computing raises the possibility of solving a variety of problems in physics that are presently intractable. A number of such problems involves the physics of systems in or near thermal equilibrium. There are two main ways to…

Experiments on solid-state materials and atomic quantum gases are increasingly investigating similar concepts in many-body quantum physics. Yet, the flavor of experiments on the gaseous atomic materials is different from that of…

Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…

We propose an alternative method to laser cooling. Our approach utilizes the extreme brightness of a supersonic atomic beam, and the adiabatic atomic coilgun to slow atoms in the beam or to bring them to rest. We show how internal-state…

We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was…

This article reviews some recent developments for new cooling technologies in the fields of condensed matter physics and cold gases, both from an experimental and theoretical point of view. The main idea is to make use of distinct many-body…

The quality of biomolecular simulations critically depends on the accuracy of the force field used to calculate the potential energy of the molecular configurations. Currently, most simulations employ non-polarisable force fields, which…

A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…

The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…

Cryogenic buffer gas cells have been a workhorse for the cooling of molecules in the last decades. The straightforward sympathetic cooling principle makes them applicable to a huge variety of different species. Notwithstanding this success,…

The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…

In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…

There is currently great interest in replacing the harmful volatile hydrofluorocarbon fluids used in refrigeration and air-conditioning with solid materials that display magnetocaloric, electrocaloric or mechanocaloric effects. However, the…