Computational Materials Science Center: Computational Prediction of Materials Properties at George Mason University

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		Estela Blaisten-Barojas Director, Computational Materials Science Center and Professor of Computational Physics Computational and Data Sciences Department College of Science George Mason University Email: blaisten-at-gmu.edu)
Computational intensive simulations and microscopic modeling of the thermodynamics, structure, and dynamics of semiconductor, covalent, metallic, and van der Waals clusters (aggregation and growth, melting, wetting, metallic-non-metallic transitions, clusters deposited on surfaces, sintering, nanophase materials, structured materials, polymer degradation). Molecular Dynamics, MonteCarlo and cellular automata simulations. Correlated walks, self-avoiding walks and their applications to solid state phenomena such as self diffusion, impurity motion, growth and form, helix-coil transition, conformational transitions in macromolecules, systems with reflecting and absorbing boundaries. Molecular orbital-electronic structure calculations of ionic complexes and metals to produce potential energy functions. Phonon-molecule, libron-molecule, and electron-hole pairs-molecule interactions applied to processes in condensed phases. Publications
		W. Murray Black Email: mblack-at-gmu.edu School of Information Technology and Engineering and Founding Dean School of Computational Sciences Electrical and Computer Engineering Department George Mason University
Development of high-frequency microwave (beam driven) devices. His major area of research is the generation of high power microwaves using relativistic electron beams and the application of microwaves in materials processing.Other interests include ceramic joints, properties of ceramics at interfaces, sintering of ceramics, design of electromagnetic cavities, electron guns.
		Felix A. Buot Email: fbuot-at-gmu.edu Research Professor, College of Science Computational Materials Science Center George Mason University
My research interest centers on quantum transport physics, theory, modeling, and simulation. My research resulted in the quantum superfield theoretical formulation of nonequilibrium many-body physics, pioneered the lattice Weyl transformation techniques, and their application to nanoelectronic, optoelectronic and nano-optical devices. While at NRL, my group pioneered the time-dependent numerical simulation of the quantum distribution-function transport equation of resonant tunneling devices, which exhibit various novel nonlinear quantum effects applicable to information processing, communication, and sensor applications. Nonequilibrium quantum super-field theoretical techniques in nanoscience and nanotechnology. Quantum transport across interfaces between different excitation media, heat transfer, high-power electronics, nano-devices, nano-optics, detectors, and sensors. CV
		Daniel Carr Email: dcarr-at-gmu.edu Professor School of Information Technology & Engineering Dept Applied and Engineering Statistics George Mason University
Professor Daniel B. Carr earned a B.A. in mathematics and psychology from Whitman College in 1968, an M.Ed. in counseling from Idaho State University in 1972, an M.S. in statistics from Oregon State University in 1972, and a Ph.D. in statistics from the University of Wisconsin, Madison, in 1976. Prior to joining George Mason University he worked as a senior research scientist and technical working group leader of the Exploratory Data Analysis Group in the Computational Science Department of Battelle Pacific Northwest Laboratories. He is a Fellow of the American Statistical Association, a recently retired associate editor for Journal of the American Statistical Association, a former chair of the Section on Statistical Graphics and the current Statistical Graphics columnist of the national Statistical Computing and Statistical Graphics Newsletter. Dr. Carr has written over 65 papers with many developing graphical and computational methods for exploratory analysis of large data sets. Data sets addressed in this research range from "traditional," such as measurements from national acid deposition networks to non-traditional, such as solution sets from computational fluid dynamics codes. For solution sets too large for storage, Dr. Carr's approach involves parallel algorithmic assessment of virtual plots while a time step is still in memory. Dr. Carr currently directs a major project funded by the Environmental Protection Agency. He is Professor of Applied and Engineering Statistics.
		Stephen L. Davis Email: sdavis-at-gmu.edu Associate Professor & Associate Chairman Chemistry Department College of Science George Mason University
I am a physical chemist with a speciality in theoretical chemistry. My research interests involve collisional energy transfer calculations and ab initio intermolecular potential surfaces. Currently I am investigating collisional excitation of internal rotation.
		Maria Emelianenko Email: memelian@gmu.edu Assistant Professor Dept. of Mathematical Sciences George Mason University
My research is in the area of applied mathematics with main focus on scientific computing and development of efficient models and numerical algorithms. In particular, I'm interested in developing predictive models for microstructure evolution in polycrystalline materials, such as metals, ceramics or semiconductors, which play important role in modern nanotechnology and other engineering applications. While the structure of these materials is determined by microscopic properties, the interplay between these elements determines macroscopic behavior. Analysis, modeling and simulation of these complex multiscale phenomena is performed with the help of the tools ranging from the theory of PDEs, statistical physics to stochastic analysis and probability theory as well as various simulation techniques. Other directions of research include design of fast new algorithms for quantization and clustering with the use of the concepts like centroidal Voronoi tessellations, optimization of phase diagrams calculation for complex multicomponent materials and mathematical models in biology.
		Silvina Gatica Email: sgatica-at-gmu.edu Affiliate faculty College of Science Computational Materials Science Center George Mason University
I am interested in the properties of fluids confined in spaces that are of nanometer size, similar to the size of the molecules. For example, I have studied molecules adsorbed in bundles of carbon nanotubes that show unusual characteristics, including the occurrence of one-dimensional fluids. I am currently investigating the capillary condensation phenomena in cylinders of a few nanometers in diameter. Our recent results indicate that there is condensation in these very long nanopores even though the conditions correspond to a non-wetting situation.
		Samar K Guharay Email: sguharay-at-gmu.edu Affiliate Professor College or Science Computational Materials Science Center George Mason University
In nanoscience and nanotechnology appropriate methods and instruments for characterization at the nanometer scale play a very rudimentary role. This enables us to understand the underlying processes, develop means for process control, and design and develop new materials and products with unprecedented properties. In this pursuit, we focus on the studies of the interactions of various diagnostic probes with materials at the nanometer scale. These studies lead to the design and development of new approaches and instruments for characterization.
		Dimitris Ioannou Email: dioannou-at-ece.gmu.edu Professor of Electrical and Computer Engineering School of Information Technology and Engineering Dept of Electrical and Computer Engineering George Mason University
Dimitris E. Ioannou received his B.Sc. (1974) degree in physics from the University of Thessaloniki, Greece and his MS (1975) and Ph.D. (1978) degrees in solid-state electronics from the University of Manchester Institute of Science and Technology (UMIST), Manchester (UK). He has held positions at UMIST, Middlesex University (London, UK), Democritus University of Thrace (Greece), and University of Maryland (College Park) prior to his current position of professor of electrical and computer engineering at George Mason University (Fairfax, VA). His main contributions include the development of SEM-EBIC techniques for the characterization of electrically active defects and the measurement of the diffusion length; Schottky and Ohmic contact technology for SiC; techniques for the study of deep traps, carrier generation lifetime, interface states of Silicon-on-Insulator (SOI) materials; and the study of the physics and hot carrier reliability of SOI devices, including the discovery of the opposite-channel based carrier-injection and SOI flash memory cell. His current research interests are on performance and reliability issues of SOI CMOS devices and circuits. He has authored or coauthored more than one hundred research papers, and was the advisor of more than twenty (PhD and MS) research students. He has been actively involved with the annual IEEE International SOI Conference for over a decade, first as a member of the technical and the executive committee, and now as the technical program chairman (SOI 2001) and general chairman (SOI 2002).
		Dmitri Klimov Email: dklimov-at-gmu.edu Assistant Professor Program in Bioinformatics and Computational Biology College of Science George Mason University
My research interests are focused on two areas of computational study of protein aggregation and unfolding. The first is focused on the assembly of Abeta amyloids, which cause Alzheimer's disease. The second involves the computational investigation of forced (mechanical) unfolding of proteins. The proposed research program is based on the all-atom molecular dynamics (MD) simulations of proteins or peptides in explicit solvent. Both topics are highly important for understanding the molecular aspects of Alzheimer's disease and mechanical functions of proteins in living organisms.
		Yuri Mishin Email: ymishin-at-gmu.edu Professor of Materials Science College of Science Computational Materials Science Center George Mason University
Atomistic modeling and computer simulation of materials, particularly materials interfaces, atomic diffusion, and mechanical behavior of metals and intermetallic compounds. Specific areas of interest include: Models of atomic interaction in materials. Development of semi-empirical many-body potentials from experimental data and first-principles calculations. Interfaces in materials, including grain and interphase boundaries. Interfacial segregation, chemical reactions and cohesion. Atomistic theory and computer simulations of interfacial kinetics in materials. Relationships between interfacial structure, chemistry, and diffusion. Electromigration at interfaces. Defects and diffusion in intermetallic compounds: diffusion mechanisms, calculation of diffusion coefficients, relation to creep and other high-temperature properties. Plastic deformation and fracture of metals and intermetallic compounds. Grain boundary sliding and cleavage, dynamic embrittlement. Diffusion and creep in engineering materials, including superalloys, intermetallic compounds, and ceramics. Modeling and simulation of diffusion-controlled structural evolution and prediction of service life.
		Rao Mulpuri Email: rmulpuri-at-gmu.edu Professor of Electrical and Computer Engineering School of Information Technology and Engineering Dept of Electrical and Computer Engineering George Mason University
Received the Bachelor of Technology in electronics and communications engineering from Jawaharlal Nehru Technological University (Kakinada, India) in 1977. In 1979, he received the Master of Technology degree in material science from the Indian Institute of Technology (Bombay) and in 1983 received the M.S. degree in electrical engineering from Oregon State University. He received the Ph.D. degree in electrical engineering from Oregon State University in 1985. Dr. Mulpuri's present areas of research interest are large bandgap semiconductor (SiC, GaN, etc) materials, and devices (ion-implantation doping, ohmic contacts, device fabrication, material and device characterization). He joined GMU in September 1984, and became a Professor of Electrical and Computer Engineering in September 1993.
		Dimitris A. Papaconstantopoulos Email: dpapacon-at-gmu.edu Chair, Computational and Data Science Department College of Science George Mason University
Electronic structure calculations of solids, local density and self-consistent band structure methods, X-ray spectroscopy, alloys, magnetism and superconductivity. Interest in developing the methodology of basis sets methods utilizing tight-binding Hamiltonians and computational techniques in band structure.
		Tim Sauer Email: tsauer-at-gmu.edu Professor of Mathematics Dept. of Mathematics College of Science George Mason University
Dynamical systems and numerical analysis and its application to the sciences. Attractor reconstruction, which is principal technique used in the analysis of chaotic data from laboratory experiments. Implementation of reconstruction techniques. Essential concepts of probability-one in infinite dimensions. Signal processing on chaotic attractors through noise reduction and forecasting techniques. Solution of systems of several nonlinear equations, numerical methods for eigenvalue and generalized eigenvalue problems, computational methods in dynamical systems , numerical methods for the calculation of the fractal dimension of chaotic attractors, and theoretical questions on planar dynamical systems.
		John Schreifels Email: jschreif-at-gmu.edu Associate Professor of Chemistry Dept. of Chemistry College of Science George Mason University
John A. Schreifels received his BS in 1975 and PhD in 1979 from the University of South Florida in Tampa. After one and a half years of postdoctoral research, he joined the faculty at the University of Missouri-St. Louis as an Assistant Professor. In 1988 he became an Associate Professor at George Mason University. He has worked for over 25 years in the field of surface science. His research interests are in the area of solid surface interactions with gases and liquids using Auger and Photoelectron Spectroscopies along with Temperature Programmed Desorption techniques. Dr. Schreifels is a member of the American Chemical Society and the American Vacuum Society.
		Howard Sheng Email: hsheng@gmu.edu Professor of Materials Science Department of Computational and Data Sciences College of Science George Mason University
Dr. Sheng's research interest focuses on understanding the structure and property relationships of metastable materials, such as metallic glasses and nano-structured materials. Materials as such are characterized by their lack of long-range atomic periodicity (as in metallic glasses) or by their high degrees of defects (as in nano-structured materials). Owing to their unique structural features, these emerging materials exhibit unusual physical properties and play an important role in advanced technologies. Currently, Dr. Sheng's research area covers several challenging topics on the frontier of metastable materials research: (1) Atomic-level structural analysis of amorphous materials; (2) Phase transitions in glasses and liquids; (3) Properties and their atomistic mechanisms of metastable materials. His research endeavors involve extensive computer modeling and simulation of materials, varying from first-principles calculations based on quantum mechanics to large-scale classical molecular dynamics to continuum analysis. In addition to computer simulation, Dr. Sheng's research incorporates state-of-the-art structural characterization employing synchrotron X-ray diffraction conducted at Advanced Photon Source. His research goal is to develop new computational algorithms and approaches to effectively deal with difficult problems in materials research, to understand fundamental issues in materials science, and to design new materials of scientific and technological importance.
		Iosif Vaisman Email: ivaisman-at-gmu.edu Associate Professor Computational Biology and Bioinformatics College of Science George Mason University
Dr. Vaisman's research focuses on developing computational methods for protein structure analysis and classification. Computational geometry algorithms are applied to identify and characterize sequence-structure patterns in known protein structures. Information derived from these studies is used for protein structure alignment, comparison, and prediction.
		Boris Veytsman Email: bveytsma-at-gmu.edu Affiliate Professor College of Science Bioinformatics and Computational Biology Department George Mason University
My interest focus is theoretical modeling and statistical physics of complex systems: fluids, polymers, liquid crystals, etc. Of particular interest are phase transitions, phase boundaries, and interface phenomena, molecular ordering at nanoscales and the influence of nanoscopic structure of materials on their macroscopic properties.