Related papers: Heat conduction across molecular junctions between…
Advances in the fabrication and characterization of nanoscale systems now allow for a deeper understanding of one of the most basic issues in science and technology: the flow of energy at the microscopic level. In this Colloquium we survey…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
We analyze the heat transfer between two nanoparticles separated by a distance lying in the near-field domain in which energy interchange is due to Coulomb interactions. The thermal conductance is computed by assuming that the particles…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
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…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
Using the Landauer-Buttiker theory we calculate the thermal conductance associated to plasmons modes in one dimensional arrays of nanoparticles closely spaced in a host fluid. Our numerical simulations show that the near-field interactions…
Size-dependence of energy transport and the effects of reduced dimensionality on transport coefficients are of key importance for understanding nonequilibrium properties of matter on the nanoscale. Here, we perform nonequilibrium and…
Heat transfer between a silver nanoparticle and surrounding water has been studied using molecular dynamics (MD) simulations. The thermal conductance (Kapitza conductance) at the interface between a nanoparticle and surrounding water has…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification.…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
We show that the observed non-monotonic behavior of the thermal conductance between two nanoparticles when they are brought into contact is originated by an intricate phase space dynamics. Here it is assumed that this dynamics results from…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
We analyze the short-time behavior of the heat and charge currents through nanoscale conductors exposed to a temperature gradient. To this end, we employ Luttinger's thermomechanical potential to simulate a sudden change of temperature at…