Related papers: Tuning thermal transport in highly cross-linked po…
Understanding the thermal properties of two-dimensional (2D) materials and devices is essential for thermal management of 2D applications. Here we perform molecular dynamics simulations to evaluate both the specific heat of $MoS_{2}$ as…
The ability of metallic nanoparticles to supply heat to a liquid environment under exposure to an external optical field has attracted growing interest for biomedical applications. Controlling the thermal transport properties at a…
Vitrimers are a relatively new class of polymeric materials containing associative covalent dynamic bonds that make them recyclable by design. However, the fundamental mechanisms controlling their viscoelastic properties remain poorly…
The specific heat is a central property of condensed matter systems including polymers and oligomers in their condensed phases. Yet, predictions of this quantity from molecular simulations and successful comparisons to experimental data are…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
Nonlinear heat transfer can be exploited to reveal novel transport phenomena and thus enhance peo-ple's ability to manipulate heat flux at will. However, there hasn't been a mature discipline called nonlinear thermotics like its counterpart…
The dynamics of ultrafast energy transfer to water clusters and to bulk water by a highly intense, sub-cycle THz pulse of duration $\approx$~150~fs is investigated in the context of force-field molecular dynamics simulations. We focus our…
Doped organic semiconductors are critical to emerging device applications, including thermoelectrics, bioelectronics, and neuromorphic computing devices. It is commonly assumed that low conductivities in these materials result primarily…
The mechanism of thermal conductivity in amorphous polymers, especially polymer fibers, is unclear in comparison with that in inorganic materials. Here, we report the observation of across over of heat conduction behavior from three…
We consider a directed walk model of a homopolymer (in two dimensions) which is self-interacting and can undergo a collapse transition, subject to an applied tensile force. We review and interpret all the results already in the literature…
The control of solute fluxes through either microscopic phoresis or hydrodynamic advection is a fundamental way to transport molecules, which are ubiquitously present in nature and technology. We study the transport of large solute such as…
Molecular dynamic simulation enables one to correlate the evolution of the micro-structure with anisotropic stress when a material is subject to strain. The anisotropic stress due to a constant strain-rate load in a cross-linked polymer is…
We study the energy structure and the transfer of an extra electron or hole along periodic polymers made of $N$ monomers, with a repetition unit made of $P$ monomers, using a Tight-Binding wire model, where a site is a monomer (e.g., in…
The thermodynamics of a homopolymeric chain with both Van der Waals and highly-directional hydrogen bond interaction is studied. The effect of hydrogen bonds is to reduce dramatically the entropy of low-lying states and to give raise to…
Two-dimensional van der Waals (vdW) materials exhibit a broad palette of unique and superlative properties, including high electrical and thermal conductivities, paired with the ability to exfoliate or grow and transfer single layers onto a…
We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic…
Conventional Coulomb engineering, through controlled manipulation of the environment, offers an effective route to tune the correlation properties of atomically thin van der Waals materials via static screening. Here we present tunable…
Radiative heat transfer is of great interest from a fundamental point of view and for energy harvesting applications. This is a material dependent phenomenon where confined plasmonic excitations, hyperbolicity and other properties can be…
Understanding heat transfer in composite materials is essential for optimizing their performance in critical applications across industries such as aerospace, automotive, renewable energy, and construction. This review offers a…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…