Reactive Transport Processes from Outcrop Scale to Nano Scale

Nonequilibrium GW approach to quantum transport in nano-scale contacts.

Correlation effects within the GW approximation have been incorporated into the Keldysh nonequilibrium transport formalism. We show that GW describes the Kondo effect and the zero-temperature transport properties of the Anderson model fairly well. Combining the GW scheme with density functional theory and a Wannier function basis set, we illustrate the impact of correlations by computing the I-...

A multi-scale model for electrokinetic transport in networks of micro-scale and nano-scale pores

We present an efficient and robust numerical model for simulation of electrokinetic phenomena in porous networks over a wide range of applications including energy conversion, desalination, and lab-on-a-chip systems. Coupling between fluid flow and ion transport in these networks is governed by the PoissonNernst-Planck-Stokes equations. These equations describe a wide range of transport phenome...

Current Transport Models for Nano-Scale Semiconductor Devices

An overview of models for the simulation of current transport in microand nanoelectronic devices within the framework of TCAD applications is presented. Starting from macroscopic transport models, currently discussed enhancements are specifically addressed. This comprises the inclusion of higher-order moments into the transport models, the incorporation of quantum correction and tunneling model...

Molecular Dynamics Simulations and Thermal Transport at the Nano-Scale

High Performance Computations of Subsurface Reactive Transport Processes at the Pore Scale

Field applications such as carbon sequestration drive the geochemistry of porous media far from equilibrium in relatively short time scales. In these short time frames, feedback processes between flow and geochemical reactions (e.g., mineral dissolution-precipitation) that take place at the pore scale are key to understanding the discrepancy between lab-derived reaction rates and the continuum ...