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We investigate the two-dimensional transport of heat through viscous flow between two parallel rough interfaces with a given fractal geometry. The flow and heat transport equations are solved through direct numerical simulations, and for…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
We use a Generalised Langevin Equation (GLE) scheme to study the thermal transport of low dimensional systems. In this approach, the central classical region is connected to two realistic thermal baths kept at two different temperatures [H.…
We investigate the persistent orientation of asymmetric-top molecules induced by time-delayed THz pulses that are either collinearly or cross polarized. Our theoretical and numerical results demonstrate that the orthogonal configuration…
We study the effect of correlation on the direction of particle exchange between local thermal sub-systems where the total system is isolated. Our focus is the situation where both sub-systems have the same temperature but different…
In this paper thermal conductivity and thermal diffusivity of a two layer system is examined from the theoretical point of view. We use the one dimensional heat diffusion equation with the appropriate solution in each layer and boundary…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
The performance characteristics of a heat rectifier and a heat pump are studied in a non Markovian framework. The device is constructed from a molecule connected to a hot and cold reservoir. The heat baths are modelled using the stochastic…
Ultrawide-bandgap rutile GeO2 is emerging as a promising semiconductor for power electronics, where efficient heat dissipation is essential to suppress self-heating and ensure device reliability. However, the temperature dependence and…
We here numerically investigate the heat transport behavior in a one-dimensional lattice with a soft-type (ST) anharmonic interparticle interaction. It is found that with the increase of system's temperature, while the introduction of ST…
The study of heat transport in low-dimensional oscillator lattices presents a formidable challenge. Theoretical efforts have been made trying to reveal the underlying mechanism of diversified heat transport behaviors. In lack of a unified…
We study the rectification of heat current in an XXZ chain segmented in two parts. We model the effect of the environment with Lindblad heat baths. We show that, in our system, rectification is large for strong interactions in half of the…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
Mesoscopic structure of the periodically alternating layers of stretched homopolymer chains surrounded by perpendicularly oriented oligomeric tails is studied for the systems with both strong (ionic) and weak (hydrogen) interactions. We…
A unified understanding of interfacial thermal transport is missing due to the complicated nature of interfaces which involves complex factors such as interfacial bonding, interfacial mixing, surface chemistry, crystal orientation,…
Atomic packing is an important metric for characterizing protein structures, as it significantly influences various features including the stability, the rate of evolution and the functional roles of proteins. Packing in protein structures…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…
The folding of the cholesterol trapping apolipoprotein A1 in aqueous solution at increasing ionic strength is studied using atomically detailed molecular dynamics simulations. We calculate various structural properties to characterize the…
PDZ (Post-synaptic density-95/discs large/zonula occludens-1) domains are relatively small (80 to 120 residues) protein binding modules central in the organization of receptor clusters and in the association of cellular proteins. Their main…