College of Science

Center for Simulation and Modeling
(formerly known as Computational Materials Science Center)

Faculty Members:

E. Blaisten-Barojas
D. Carr
J. X. Chen
M. Emelianenko
J. Glasbrenner
I. Griva
R. Handler
S. Jafri
J. Kinser
D. Klimov
Q. Li
D.Papaconstantopoulos(Emeritus)
T. Sauer
S. Schreifels
A. Shehu
H. Sheng
E. Zhao

Research Faculty
Current:
Po-Hao Chang
Roman Vaxenburg
Former:
Shreyas Ananthran
Felix Buot (Affiliate)
David A. Carr
Yafei Dai
Khang Hoang
Athanasios Iliopoulos
Claire Kominelli
Mohammed Lach-hab
Xiang Li
Nindya Nath
Xianwei Sha
Andrew Shabaev
Boris Veytsman (Affiliate)
Sam (Shujiang) Yang

Visitors
Sugata Chowdhury
Xiao Dong
Agustin E. Gonzalez Flores
Joseph Feldman
Weixiao Ji
Christina E. Lekka
Song He Lee 
Yanlin Luo 
Sibel Ozcaya 
Todd Taylor 
Qi (Jason) Xing

Students & Alumni
Yoseph Abere
Fahad Almsned
Abdullah Al Sunaidi
James Andrews (Presidential scholar)
Adam Cadien
Mazhalai Chellathurai
Chang-Hong Chien
Yafei Dai (Presidential scholar)
Xiao Dong
Joel Durgavich
Gideon Gogovi
Clifford Hall
Greg Helmick
Scott Hopkins
Hypnos Hu
Alex Koufos
Mohammed Lachhab
Yibing Li
John Lyver
Assadulah Mir
Jeffry Mirick
Scott Orloff
Anthony Patrick
Douglas Reitz
Shereef Sayed
Swabir Silayi
Daniel Sponseller
Wang Ming Wang

Undergraduate Interns

Akosiwa Akato
Jonathan Bao
Christopher Csengeri (OSCAR fellow)
David Dawood
Wint Hnin
Nima Namasi (OSCAR fellow)
Basheer Rehman
Rhitwika Sensharma
Jennifer Van (OSCAR fellow)
Kyle Visser
Ruxi Xiang
Maria Yunger

Highschool Interns
Rohit Dasgupta
Krista Opsahl-Ong
Christopher Stephens
Hitesh Yalamanchili

Computational Materials Science Center - George Mason University
 

Picture of Estela Blaisten

 

Estela Blaisten-Barojas

Professor and CSM Director 
Department of Computational and Data Sciences
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

     

 

Daniel Carr

Email: dcarr-at-gmu.edu

Professor
Volgeneau School of Engineering
Dept Applied and Engineering Statistics 
George Mason University


         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.

     

 

Jim X. Chen

Email: jchen-at-gmu.edu

Professor
Volgeneau School of Engineering
Dept. Computer Science 
George Mason University


         Jim X. Chen received his Ph.D. in Computer Science from the University of Central Florida in 1995 and joined the Computer Science Department at GMU. He received honorary professorships from Fudan University, Central South University, Southwest Jiaotong University, Beijing Jiaotong University, Hoseo University, and the University of Electronic Science & Technology of China. He is Editor-in-Chief of AIP/IEEE Computing in Science & Engineering (CiSE). On consulting basis, his research interests include computer graphics, virtual reality, visualization, networking, and simulation. His research has been funded by Dynamic Animation Systems, Inc. (Real-time Fluid Simulation), Inova Fairfax Hospital (Virtual Knee Anatomy), National Science Foundation (VR Testbed for Research and Teaching), Link Foundation (New Graphics Pipeline), MGB Ltd. (Data Visualization), DARPA (Security Data Visualization), National Institutes of Health (Dynamic Web-based Visualization), US Department of Education (Virtual Immersive Science Education), National Research Council (Lessons from History), and US Department of Defense (Networked Virtual Environment).

     

 

Maria Emelianenko

Email: memelian-at-gmu.edu

Professor
Dept. of Mathematical Sciences
College of Science
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.

     

 

James Glasbrenner

Email: jglasbre-at-gmu.edu

Assistant Professor
Dept. of Computational and Data Sciences
College of Science
George Mason University


         My research involves developing new algorithms for complex simulations of materials properties. My expertise in magnetic materials and the search through density functional theory of magnetic properties has grown over the years.

     

 

Igor Griva

Email: igriva-at-gmu.edu

Associate Professor
Dept. of Mathematical Sciences
College of Science
George Mason University


         My research involves developing new primal-dual algorithms for nonlinear constrained optimization, their mathematical analysis, efficient implementation and application to problems in computational learning, radiation treatment planning, power generation and transmission. Optimization based computational analysis also includes investigation of light enhancement and propagation in nanostructures and estimation of electron transfer rates in proteins and molecular wires.

     

 

Robert Handler (since Oct. 2018)

Email: rhandler-at-gmu.edu

Professor
Department of Mechanical Engineering
Volgeneau School of Engineering
George Mason University


         Robert A. Handler received his Ph.D. in mechanics from the University of Minnesota (1980). He is currently the Director of the Graduate Program of the Ddepartment of Mechanical Engineering. Previously, he was Professor of Mechanical Engineering at Texas A&M University, Senior Lecturer in Aerospace Engineering at the University of Texas-Austin, Visiting Scholar at Brown University, and Research Mechanical Engineer at the U.S. Naval Research Laboratory (NRL). At NRL he was head of the Fluid Dynamics Section in the Remote Sensing Division. He has been active in computational, theoretical, and experimental fluid mechanics throughout his 38 years of government and academic experience. Research areas in which he has participated include: direct and large eddy simulations of turbulent flows, turbulent transport physics, air-sea interfacial dynamics, surface thermal (infrared) imaging of the air-water interface, breaking wave dynamics, surfactant effects on free surface flows, first principles understanding of polymer drag reduction and riblet drag reduction, atmospheric boundary layer flows, hydroacoustics, physics of coastal and estuarine flows, and applications of Karhunen-Loeve methods to turbulent flows. Recently he has been involved in NSF funded research of chaotic low Reynolds number flows of dilute polymer solutions. He has published more than 100 journal articles, conference proceedings, books, and theses, and has served on the editorial board of the International Journal of Non-Linear Mechanics.

     

 

Saleet Jafri

Email: sjafri-at-gmu.edu

Professor
School of Systems Biology
College of Science
George Mason University


         Using computational modeling to study the molecular and cellular basis of disease, including cellular signaling, calcium dynamics, cardiac excitation-contraction coupling, mitochondrial signaling and energy metabolism, muscle and muscle pathologies, and t-lymphocyte signaling.

     

 

Jason Kinser

Email: jkinser-at-gmu.edu

Associate Professor
Depatment of Computational and Data Sciences
College of Science
George Mason University


         My research interests are focused on image processing, multi-domain data, pulse images that have possible detection, identification, and prediction applications in materials having different compositions.

     

 

Dmitri Klimov

Email: dklimov-at-gmu.edu

Professor and Co-Director of CSM
School of Systems 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.

     

 

Qiliang Li

Email: qli6-at-gmu.edu

Professor
Dep. of Electrical and Computer Engineering
Volgeneau School of Engineering
George Mason University


         Qiliang Li joined the faculty of George Mason University as an Assistant Professor of Electrical and Computer Engineering in 2007, and promoted to Associate Professor in 2012. He received the honor of Virginia Microelectronics Consortium Professorship in 2007. He received NSF CAREER Award in 2009, Mason Emerging Researcher/Scholar/Creator Award in 2011 and the VSE Rising Star Award in 2011. He has worked on molecular electronics, nanoelectronics, solar cell, ferroelectric memory and magnetoresistance devices. He authored or coauthored more than 60 technical papers and has two U.S. patents. Current research interests are on: Two-Dimensional Materials and Devices, Nanowire Field Effect Transistors, Topological Insulators, Novel Flash Memory Devices and Circuits.

     

 

Dimitris A. Papaconstantopoulos

Email: dpapacon-at-gmu.edu

Professor Emeritus
Department of Computational and Data Sciences
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.

     

Picture of T. Sauer

 

Tim Sauer

Email: tsauer-at-gmu.edu

Professor
Dept. of Mathematical Sciences
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
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.

     

 

Amarda Shehu

Email: amarda-at-cs.gmu.edu

Professor
Department of Computer Science
Volgeneau School of Engineering
George Mason University


         Shehu's research contributions are in biomaterials, specializing in computational structural biology, biophysics, and bioinformatics with a focus on issues concerning the relationship between sequence, structure, dynamics, and function in biological molecules. Her research on probabilistic search and optimization algorithms for protein structure modeling is supported by various NSF programs, including Intelligent Information Systems, Computing Core Foundations, and Software Infrastructure. Shehu is also the recipient of an NSF CAREER award and a Jeffress Memorial Trust Award.

     

Picture of Howard Sheng

 

Howard Sheng

Email: hsheng-at-gmu.edu

Associate Professor
Department of Physics and Astronomy 
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.

     

 

Erhai Zhao

Email: ezhao2-at-gmu.edu

Associate Professor
College of Science
Department of Physics and Astronomy
George Mason University


         My research focuses on superconducting materials and quantum transport in mesoscopic and nanoscale heterostructures. I have a persistent interest in superconductors driven out of equilibrium, especially in spatial inhomogeneous systems. Modeling and understanding their dynamics require techniques in quantum field theory and nonequilibrium statistical mechanics. The research is driven by the spectacular success of fabricating superconducting nanostructures and circuits for electronic, spintronic, as well as quantum computing applications. More broadly, we investigate the transport properties of mesoscopic to nano-devices based on correlated heterostructures. Other interests include strongly correlated superconductors, which refer to superconducting and related phases arising from lattice systems with strong local repulsive interaction (doped Mott insulators), and topological superconductors. These are primarily motivated by ongoing experiments in transition metal oxides and doped topological insulators.