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Using first-principles calculations, we report structural and electronic properties of CO, NO$_2$, and NO molecular adsorption on $\beta$-In$_2$Se$_3$ in comparison to a previous study on alpha-phase. Analysis and comparison of adsorption…
The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…
The Hall conductivity in the magnetic-field-induced spin-density-wave (FISDW) state of the quasi-one-dimensional organic conductors (TMTSF)$_2$X at a finite temperature is calculated. The temperature dependence of the Hall conductivity is…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…
Constraining molecules in simulations (such as with constant bond lengths and/or angles) reduces their degrees of freedom (DoF), which in turn affects temperature calculations in those simulations. When local temperatures are measured, e.g.…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
We study the heat transfer between weakly coupled systems with flat interface. We present simple analytical results which can be used to estimate the heat transfer coefficient. As applications we consider the heat transfer across…
We have conducted temperature and frequency dependent transport measurements in amorphous Nb_x Si_{1-x} samples in the insulating regime. We find a temperature dependent dc conductivity consistent with variable range hopping in a Coulomb…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
Fiber-reinforced composites (FRC) provide structural systems with unique features that appeal to various civilian and military sectors. Often, one needs to modulate the temperature field to achieve the intended functionalities (e.g.,…
A two-dimensional three-phase conducting composite with coated circular inclusions, periodically distributed in a parallelogram, is studied. The phases are assumed to be isotropic, and perfect contact conditions at the interfaces are…
The thermal conductivity of covalent organic frameworks (COFs), an emerging class of nanoporous polymeric materials, is crucial for many applications, yet the link between their structure and thermal properties remains poorly understood.…
In situ observations of the solar wind frequently show the temperature of $\alpha$-particles (fully ionized helium), $T_\alpha$, to significantly differ from that of protons (ionized hydrogen), $T_p$. Many heating processes in the plasma…
The influence of the boundary layer properties on the heat transport in turbulent thermal convection is experimentally investigated in a cell with a rough bottom plate.It is shown that the standard 2/7 exponent of the convective heat flow…
Investigation of Seebeck coefficient in ultra-wide bandgap materials presents a challenge in measurement, nevertheless, it is essential for understanding fundamental transport mechanisms involved in electrical and thermal conduction.…
Hydrodynamic fluidity in condensed matter physics has been experimentally demonstrated only in a limited number of compounds due to the stringent conditions that must be met. Herein, we performed thermal and electrical transport experiments…
We present the computer simulation results of a chain of hard point particles with alternating masses interacting on its extremes with two thermal baths at different temperatures. We found that the system obeys Fourier's law at the…
We investigate the temperature dependence of the Casimir-Polder interaction in the electrostatic limit. This unusual phenomenon relies on the coupling between a virtual atomic transition and a thermal excitation of surface polariton modes.…
We theoretically consider temperature and density-dependent electron-phonon interaction induced many-body effects in the two-dimensional (2D) metallic carriers confined on the surface of the 3D topological insulator (e.g. Bi$_2$Se$_3$). We…