The evaluation of molecular dynamics models incorporating temperature control methods is of great importance for molecular dynamics practitioners. In this paper, we study the way in which biomolecular systems achieve thermal equilibrium. In unthermostatted (constant energy) and Nosé-Hoover dynamics simulations, correct partition of energy is not observed on a typical MD simulation timescale. We...

To understand antiwear phenomena in motor engines at the atomic level and provide evidence in selecting future ashless wear inhibitors, we studied the thermal stability of the self-assembled monolayer (SAM) model for dithiophosphate (DTP) and dithiocarbamate (DTC) molecules on the iron oxide surface using molecular dynamics. The interactions for DTP, DTC and Fe2O3 are evaluated based on a force...

The paper presents a boundary condition independent transient thermal network model generated by means of model order reduction methods. The order reduction is performed with MOR for ANSYS which is based on the Krylov subspace method via the Arnoldi algorithm. Subsystems such as a semiconductor device and the printed circuit board are modeled with ANSYS, separately. Then, these models are used ...

This paper describes a series of field studies and simulation analysis to improve the thermal performance of school buildings in the city of Tehran in Iran during warm season. The field studies used on-site measurement and questionnaire-based survey in the warm spring season in a typical female secondary school building. The on-site monitoring assessed the indoor air temperatures and relative h...

This paper mainly discusses the thermal behavior and performance of Lithium-ion batteries utilized in hybrid electric vehicles (HEVs), battery electric vehicles (BEVs) and fuel cell electric vehicles (FCEVs) based on numerical simulations. In this work, the battery’s thermal behavior is investigated at different C-rates and also contour plots of phase potential for both tabs and volume-mo...

Equilibrium molecular dynamics simulation is used to calculate lattice thermal conductivities of crystal silicon in the temperature range from 400K to 1600K. Simulation results confirmed that thermal expansion, which resulted in the increase of the lattice parameter, caused the decrease of the lattice thermal conductivity. The simulated results proved that thermal expansion imposed another type...

In this investigation, the performance of an existing heating system of a residential building incorporated with an array of solar thermal collectors was studied. For this purpose, transient systems simulation program model was assembled to estimate the hour-by-hour performance of the existing and the system equipped with the solar thermal collectors in terms of the provided space air condition...

Despite the significant amount of research on carbon nanotubes, the thermal conductivity of individual single-wall carbon nanotubes has not been well established. To date only a few groups have reported experimental data for these molecules. Existing molecular dynamics simulation results range from several hundred to 6600 W/m K and existing theoretical predictions range from several dozens to 9...

Although a few models have been proposed for 3D simulation of different welding processes, 2D models are still more effective in design goals, thus more popular due to the short-time analysis. In this research, replacing "time" by the "third dimension of place", the gas tungsten arc welding process was simulated by the finite element method in two dimensions and in a short time with acceptable ...