Group Website

The Johnson group employs the tools of molecular modeling, including statistical mechanics and quantum mechanics, to attack problems related to energy production and storage, carbon capture and sequestration, development of new materials, and sustainability. Specific areas of interest involve modeling adsorption and transport in nanoporous materials such as carbon nanotubes and metal organic frameworks, new materials capture of CO2 from power plants, hydrogen storage in complex metal hydrides, nanotube membranes for desalination, chemical reactions in carbon nanotubes and other nanoporous materials, and surface reactions on metals and metal oxides.

Group Website

Current research interests focus on ultrathin (below 2 nm) organic/polymer films, surfaces and interface phenomena. The Li Group investigates the fundamentals governing the various properties, e.g. mechanical, optical and tribology properties, and develops novel materials for applications in nanotechnology and bio-systems.

Group Website: http://www.littlelab.pitt.edu/

Researchers in the Little Labs seek to develop new and innovative medical treatments by mimicking living cells, tissues, and organs through engineering principles. Specifically, current research relates to the rational design and fabrication of drug delivery systems from nanoparticles, microparticles, hollow fibers, gels, and coatings. This is accomplished using some of the first mathematical models capable of predicting controlled release from systems composed of biodegradable polymers using simple parameters such as polymer chemistry, fabrication, and drug type from proteins, to peptides, to DNA, to small molecules. Further, surface modification is being used through microfabrication and nanotechnology to produce synthetic cells and tissues that can communicate like living biological entities. In this way, researchers in the Little Labs aim to produce “medicine that imitates life”. This work has application to the fields of regenerative medicine (tissue engineering, battlefield wounds), immunotherapy (vaccines, HIV, infant immunizations), cancer, autoimmunity, transplantation, and most recently, periodontal disease.

The Parker group develops dynamical systems modeling, analysis, and control tools for use in systems medicine - the translational science counterpart to basic science's systems biology. Disease areas of interest include (i) inflammation and sepsis - modeling cytokine response to inflammatory challenges, hemoadsorption device modeling, and hemoadsorption therapy design using model predictive control and state estimation; (ii) cancer - phenomenological and physiological modeling of pharmacokinetic/pharmacodynamic responses and chemotherapy treatment scheduling using mixed-integer dynamic optimization methods; and (iii) diabetes-modeling system responses to fatty acids, exercise, and glucagon, and the design of model-based control algorithms for glucose regulation in diabetes and critical care. In traditional systems engineering, we are focused on nonlinear model identification using time series, and the formulation of analytically-solvable nonlinear model predictive control algorithms using such models.

The Velankar group conducts experimental research on rheology, interfacial phenomena, and polymers. Some recent topics of research
include:
- rheology of two-phase polymer blends
- effects of block copolymers adsorbed at polymeric interfaces
- effects of particles adsorbed at fluid/fluid interfaces
- polymers from renewable resources
We enthusiastically welcome undergraduate researchers into our group.

Theory web-site for a kinetic Monte Carlo code called Thin Film Oxidation (TFOx).

Dr. Yang's team's research goal is a comprehensive and fundamental understanding of a critical gas-surface reaction, nano-oxidation, via coordinated multi-scale theoretical and in situ experimental efforts. We are developing the necessary multi-scale theory and simulation tools to correlate directly with in situ experiments, specifically in situ environmental transmission electron microscopy that provide key structural and chemical information, for new understanding of fundamental nano-oxidation process. The multi-scale theoretical effort is in close collaboration with Prof. Alan McGaughey, Mechanical Engineering, Carnegie Mellon University, where density functional theory, molecular dynamics and kinetic Monte Carlo simulations are being developed and employed to understand oxidation from the adsorption of oxygen atoms on the metal surface to the coalescence of the bulk oxide.

This web-site provides the files for the kinetic Monte Carlo code, TFOx, which stands for Thin Film Oxidation. Although the research associated with this kinetic Monte Carlo (kMC) simulation program is focused on the oxidation of thin films, it may be used to simulate the epitaxial growth of other thin films. The current version simulates a "fixed volume" three dimensional reconstructed surface with a square lattice. It will eventually be extended to a hexagonal lattice and accommodate for lattice mismatches. TFOx was originally written in Visual Basic. The program was then updated to C++, resulting in a order of magnitude increase in its performance. Most recently TFOx was given a tremendous overhaul in C/Python, resulting in two orders of magnitude increase in performance. TFOx was then also parallelized using MPI and given an initial expansion to the third dimension.

Understanding dynamic surface/interface reactions will impact several scientific fields, such as thin films and nanostructures that use oxidation for processing, heteroepitaxy, oxidation and corrosion, environmental stability of nano-devices, catalysis, fuel cells and sensors.