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New strategy is presented to optimize the performance of Thermoelectric (TE) coolers. This approach breaks optimizing TE coolers free from traditional methods of controlling temperature or engineering materials and the structural properties…
The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of…
Ensemble averaging of molecular states is fundamental for the experimental determination of thermodynamic quantities. A special case occurs for single-molecule investigations under equilibrium conditions, for which free energy, entropy and…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
The recently established connection between stochastic thermodynamics and fluctuating hydrodynamics is applied to a study of efficiencies in the coupled transport of heat and matter on a small scale. A stochastic model for a mesoscopic cell…
Native extracellular matrices (ECMs), such as those of the human brain and other neural tissues, exhibit networks of molecular interactions between specific matrix proteins and other tissue components. Guided by these naturally…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
We apply a recently proposed novel thermostating mechanism to an interacting many-particle system where the bulk particles are moving according to Hamiltonian dynamics. At the boundaries the system is thermalized by deterministic and…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…
We investigate thermal avalanche dynamics in amorphous solids using elastoplastic models with local activation rules and no external driving. Dynamical heterogeneities, quantified through persistence measurements and the associated…
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…
We study the transport and the relaxation properties of a molecular supercooled liquid by molecular-dynamics numerical simulations. The focus is on the translational motion. Jump motion is detected. At lower temperature the Stokes-Einstein…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
Phase transitions of small isolated systems are signaled by the shape of the caloric equation of state e^*(T), the relationship between the excitation energy per nucleon e^* and temperature. In this work we compare the experimentally…
We study a quasi-static evolution of thermo-visco-elastic model. We act with external forces on non-homogeneous material body, which is a subject of our research. Such action may cause deformation of this body and may change its…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Active thermal control is crucial in achieving the required accuracy and throughput in many industrial applications, e.g., in the medical industry, high-power lighting industry, and semiconductor industry. Thermoelectric Modules (TEMs) can…
Symplectic numerical schemes for reversible dynamical systems predict the solution reliably over large times as well, and are a good starting point for extension to schemes for simulating irreversible situations like viscoelastic wave…
Experiments on Bose-Einstein condensates at finite temperature typically extract the system parameters, such as temperature, atom number, and condensed fraction from time-of-flight images taken after a free expansion time. This paper…
Epsilon-near-zero (ENZ) photonic media exhibit extreme optical dispersion that enables unconventional light-matter interactions and enhanced optical nonlinearities. Recent studies suggested that thermo-optic effects, traditionally regarded…