Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature. The potential energy surface is used to find the equilibrium site and configuration of a molecule on the surface and its corresponding adsorption energy. The ...

We review a model–based rather than phenomenological approach to low– temperature anomalies in glasses. Specifically, we present a solvable model inspired by spin–glass theory that exhibits both, a glassy low–temperature phase, and a collection of double– and single–well configurations in its potential energy landscape. The distribution of parameters characterizing the local potential energy co...

In the current study, reduction of nitrogen oxide from exhaust gas in the presence of NH3 as reductant on selective catalytic reductant (SCR) impregnated catalytic converter was simulated using Comsol© software. Mass transfer (one-dimensional) and heat transfer (three-dimensional) governing equations were taken into account to model the unsteady state behavior of the catalytic converter. Modeli...

An analytical model for lateral MOSFET that includes the effects of temperature variation in 4Hand 6H-SiC poly-type is presented in this paper. SiC shows a tremendous potential for high temperature electronics applications [1-4]. The model includes the effects of temperature variation on the threshold voltage, the carrier mobility, the body leakage current, and the drain and source contact regi...

Parallel Tempering (PT) is an effective algorithm to overcome the slow convergence in low-temperature protein simulation by initiating multiple systems to run at multiple temperature levels and randomly switch with neighbor temperature levels. We implemented the PT scheme in the Rosetta to explore the rough energy landscape in protein folding and to improve the success rate of Rosetta in topolo...

Background: Recently, ultrasonic neuromodulation research has been an important and interesting issue. Ultrasonic neuromodulation is possible by the use of low-intensity transcranial focused ultrasound (tFUS) to stimulate or inhibit the neural structures. The primary capability of this method is the improvement in the treatment progress of certain neurological and psychiatric disorders noninvas...

The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a nanochannel is simulated by embedding the fluid particles in a uniform force field. Density, velocity and Temperature profiles across the channel are investigated. When particles will be inserted into the flow, it is expected that the...

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...