Transport Properties of Materials & Nanostructures

The employment of different methods to solve the Boltzmann transport equation and describe the heat transfer is extensively implemented. Using the density functional perturbation theory, it is possible to calculate a variety of thermal transport related properties such as the dispersions, group velocities, and scattering rates of heat carriers. In addition, calculations of electronic transport properties based on density functional methods is crucial at atomic-scale materials science. Recently a variety of methods combining first principles methods with Tight Binding models are developed that can be incorporated efficiently into quantum transport calculations using scattering matrices and Green's functions, while keeping the physical signatures of the phenomena that arise from self-consistent DFT calculations.

Calculation of phonon transport and thermal properties of nanomaterials and nanostructured materials by means of Molecular Dynamics simulations are employed, under well-defined thermodynamic conditions.

Based on SEM images, a binary representation of the internal structure of porous materials can be obtained using stochastic reconstruction techniques. Once these 3D binary arrays are available, effective transport properties can be calculated, including effective diffusivity, conductivity, and flow permeability. The diffusion and heat conduction equations can be solved using in-house finite difference techniques or meshless techniques. Further more flow equations can be solved using lattice-Boltzmann techniques.