Nanotechnology: Nucleation and growth of nanoparticles, microporous membranes, and microstructure

The rational design of functional nanomaterials for high-resolution applications (e.g., molecule sensing, gas separations, nanoscale materials templating) has recently been identified as a target area by a number of broad research initiative roadmaps. Realization of such materials applications demands comprehensive development of structure-properties relations, key for optimizing existing processes, rationally directing experimental studies, speeding the development of emerging technologies (e.g., coupled reaction and separation technologies), and ultimately pushing the frontiers of discovery towards currently unrealized materials, processes, and applications.

Microchemical Systems for Portable Energy Generation

The rapid advances in microfabrication techniques have made possible the development of microreactors and Power Micro Electro-Mechanical Systems (Power MEMS) such as microburners. High temperature (1000°C) microchemical systems can exhibit major advantages compared to large scale reactors including higher rates and selectivities for chemical production, higher equilibrium constants for endothermic reactions, abatement of pollutants for energy production, and elimination of large-scale plant accidents.

Multiscale Analysis of Chemical and Biological Systems

Multiscale analysis is an emerging field in sciences and engineering and encompasses the modeling, simulation, control, and design of inherently complex systems that exhibit a wide spectrum of length and time scales. Traditionally, multiscale modeling has been focused on stiffness of ordinary differential equations and internal boundary layers in partial differential equations. More recently, multiscale modeling implies modeling between two or more scales, starting from the quantum scale and moving to the atomistic scales, then to coarse-grained models at the mesoscale, and finally to the continuum regime. It is this latter, broad class of multiscale modeling and simulation that is of primary interest in our group.

Various types of multiscale modeling and simulation are studied in our group, including:

• Coupling of quantum mechanical simulations with molecular dynamics
• Hierarchical multiscale simulation of chemical kinetics and chemical reactors
• Accelerated stochastic simulation
• Hybrid continuum-stochastic models

Catalytic Chemistry

Predictive mathematical modeling based on fundamental fluid mechanics, multicomponent transport, and detailed chemistry is an invaluable tool in guiding experiments and reactor optimization. While computational fluid dynamics (CFD) simulators are commonplace, detailed reaction mechanisms are generally lacking for most important industrial processes. In our group we develop 'elementary' like reaction mechanisms for catalytic reactions. We use a hierarchical, multiscale approach to construct reaction mechanisms.

Systems Biology for Cellular Engineering

With the omic technologies (mainly genomics, transcriptomics, proteomics, and metabolomics) providing comprehensive information on components and interactions of the whole cell, large-scale reconstructions of cellular networks are becoming increasingly possible. The complexity revealed by the large number of components and high interconnectivity is further accentuated by the multiple length (~9 orders of magnitude) and time (~14 orders of magnitude) scales involved in biological systems from the molecular level to the whole human. Computational modeling provides a platform for the integration of diverse biological data sets and knowledge in order to generate novel hypotheses and guide future experiments. In our research group, we are using multiscale modeling to understand cellular signaling pathways, specifically deregulations leading to cancer. Our goal is to understand how the spatial and temporal aspects of the cellular signaling processes influence the stimulus-response relationship.