In classical and quasiclassical trajectory chemical dynamics simulations, the atomistic
dynamics of collisions, chemical reactions, and energy transfer are studied by solving the …

Atomically thin MoS2 layer, a promising transition metal dichalcogenide (TMDC) material,
has great potential for application in next-generation electronic and optoelectronic devices …

An approach is presented to calculate thermal boundary resistance in molecules, which
occurs, for example, at the interfaces between moieties held at fixed temperatures and a …

The generalized Langevin equation (GLE) has been recently suggested to simulate the time
evolution of classical solid and molecular systems when considering general nonequilibrium …

With the non-isotropic velocity scaling (NIVS) approach to reverse non-equilibrium
molecular dynamics (RNEMD), it is possible to impose an unphysical thermal flux between …

The typical layered transition metal dichalcogenide (TMDC) material, MoS2, is considered a
promising candidate for the next-generation electronic device due to its exceptional physical …

In the present study, we performed molecular dynamics (MD) simulations of the self-
assembled monolayer (SAM) and alkane solvent interface. In particular, 1-dodecanethiol (C …

Understanding the heat transfer mechanisms in bimetallic nanoparticles, eg to promote heat
transfer in a nanofluid, is a significant problem for industrial and fluid mechanics related …

We report on simulations of heat conduction through Au (111)/hexane interfaces in which
the surface has been protected by a mixture of short-and long-chain alkanethiolate ligands …

Understanding phononic heat transport processes in molecular junctions is a central issue
in the developing field of nanoscale heat conduction. Here, we present a Langevin …