相关论文: Investigating finite-size effects in molecular dyn…
We study in momentum-conserving systems, how nonintegrable dynamics may affect thermal transport properties. As illustrating examples, two one-dimensional (1D) diatomic chains, representing 1D fluids and lattices, respectively, are…
We extend the thermodynamic approach for the description of the thermal Hall effect in the vicinity of a superconducting phase transition, in the fluctuation dominated regime. We show that the Hall heat conductivity is proportional to the…
The temporal interface microstructure and diffusion in the diffusion couples with the mutual interactions of temperature gradient, concentration difference and initial aging time of the alloys were studied by phase-field simulation, the…
Over the last decade computer simulations have had an increasing role in shedding light on difficult statistical physical phenomena and in particular on the ubiquitous problem of the glass transition. Here in a wide variety of materials the…
Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…
We investigate how the scaling behavior of finite systems at magnetic first-order transitions (FOTs) with relaxational dynamics changes in correspondence of various boundary conditions. As a theoretical laboratory we consider the…
We predict the existence of large barocaloric effects above room temperature in the thermoelectric fast-ion conductor Cu$_{2}$Se by using classical molecular dynamics simulations and first-principles computational methods. A hydrostatic…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
We use Lattice-Boltzmann and analytical calculations to investigate transient hydrodynamic finite size effects induced by the use of periodic boundary conditions in simulations at the molecular, mesoscopic or continuum levels of…
Ionic liquids constrained at interfaces or restricted in subnanometric pores are increasingly employed in modern technologies, including energy applications. Understanding the details of their behavior in these conditions is therefore…
We analyze the finite-temperature effects on the phase diagram describing the insulating properties of interacting 1D bosons in a quasi-periodic lattice. We examine thermal effects by comparing experimental results to exact diagonalization…
Brownian motion in a granular gas in a homogeneous cooling state is studied theoretically and by means of molecular dynamics. We use the simplest first-principle model for the impact-velocity dependent restitution coefficient, as it follows…
We perform classical non-equilibrium molecular dynamics simulations to calculate heat flow through a microscopic junction connecting two larger reservoirs. In contrast to earlier works, we also include the reservoirs in the simulated region…
We present simulation data of first-order isotropic-to-nematic transitions in lattice models of liquid crystals and locate the thermodynamic limit inverse transition temperature $\epsilon_\infty$ via finite-size scaling. We observe that the…
A flux line in a Type-II superconductor with a single nonuniform columnar defect is studied by a perturbative diagrammatic expansion around an annealed approximation. The system undergoes a finite temperature depinning transition for the…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
Classical phase transitions, like solid-liquid-gas or order-disorder spin magnetic phases, are all driven by thermal energy fluctuations by varying the temperature. On the other hand, quantum phase transitions happen at absolute zero…
We determine the liquid-solid phase diagram for carbon-oxygen and oxygen-selenium plasma mixtures using two-phase MD simulations. We identified liquid, solid, and interface regions using a bond angle metric. To study finite size effects, we…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…