Kai Sun

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His  research focuses on understanding the role of strong correction effects in many-body quantum systems. The objective is to discover novel quantum states/materials and to understand their exotic properties using theoretical/numerical methods (with emphasis on topological properties). In his research, numerical techniques are applied to resolve the fate of a quantum material (or a theoretical model) in the presence of multiple competing ground states and to provide quantitative guidance for further (experimental/theoretical) investigations.

TI Animation

Interaction induced topological insulator with spontaneously-generated orbital rotations. This figure demonstrate how to use strong interactions to generate a topological state of matter in a many-body quantum system.

Katsuyo Thornton

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Thornton’s research focuses on computational and theoretical investigations of the evolution of microstructures and nanostructures during processing and operation of materials. These investigations facilitate the understanding of the underlying physics of materials and their performance, which will aid us in designing advanced materials with desirable properties and in developing manufacturing processes that would enable their fabrication. The topics include growth and coarsening of precipitates, evolution of morphologically and topologically complex systems, microstructure-based simulations of electrochemical systems such as batteries, and self-assembly of quantum dots and other nanoscale phenomena during heteroepitaxy of semiconductors.  These projects involve advanced computational methods and large-scale simulations performed on high-performance computational platforms, and insights provide a means for material design and optimization.

A snapshot from a simulation of charge-discharge process in a lithium-ion battery, based on an experimentally obtained microstructure.

A snapshot from a simulation of charge-discharge process in a lithium-ion battery, based on an experimentally obtained microstructure.

Anthony Waas

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Anthony M. Waas is the Richard A. Auhll Department Chair of Aerospace Engineering at the University of Michigan, Ann Arbor where he holds the Felix Pawlowski Collegiate Chair since September 1, 2018. Prior to that, he was the Boeing Egtvedt Endowed Chair Professor and Department Chair in the William E. Boeing Department of Aeronautics and Astronautics at the University of Washington, Seattle.

The development of validated analytical and computational methods to understand how a structure (such as an air-vehicle wing, a fuselage, the load bearing structure of a land-vehicle, the wing of an insect, a wind turbine blade) made of multi-materials responds to external environments is the overarching goal of Wass’ research group. Naturally, this involves multi-physics and mechanics based models at different spatial and temporal scales. To achieve this goal, the group performs a combination of experiments, computational modeling and analysis, and theoretical developments when necessary. This work has led to novel algorithms and multi-scale methods that provide a balance between high fidelity and computational efficiency, with particular emphasis on capturing damage and failure mechanics, including interaction between these in a mesh (discretization) objective manner.

Professor Waas is a Fellow of the American Institute of Aeronautics and Astronautics (AIAA), the American Society of Mechanical Engineering (ASME), and the American Academy of Mechanics (AAM). He is a recipient of several best paper awards, the 2016 AIAA/ASME SDM award, the AAM Jr. Research Award, the ASC Outstanding Researcher Award, and several distinguished awards from the University of Michigan. He received the AIAA-ASC James H. Starnes, Jr. Award, 2017, for seminal contributions to composite structures and materials and for mentoring students and other young professionals. In 2017, Professor Waas was elected to the Washington State Academy of Sciences, and in 2018 to the European Academy of Sciences and Arts.

Professor Waas obtained his B.Sc in Aeronautics with First Class Honors from Imperial College, London, 1982, the ACGI in 1982, the MS and Ph.D in Aeronautics and Applied Mathematics (minor)  from Caltech, 1983 and 1988, respectively.

Crack growth prediction (code developed by Dr. Rudraa Raju)

Crack growth prediction (code developed by Dr. Rudraa Raju)

Veera Sundararaghavan

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Prof. Sundararaghavan develops multi-scale computational methods for polycrystalline alloys, polymer composites, and ultra-high temperature ceramic composites to model the effect of microstructure on the overall deformation, fatigue, failure, thermal transport and oxidation response. Recent packages developed include a fully parallel multiscale approach for optimization of polycrystalline alloys during forming processes and a multiscale approach for modeling oxidative degradation in high temperature fiber reinforced ceramic matrix composites. He has made seminal contributions towards the use of multiscale models for accelerated “microstructure-sensitive design” including development of data mining methods for microstructures and reduced order techniques for graphical visualization of microstructure-process-property relationships.

Results from a parallel crystal plasticity code showing the stress distribution in Aluminum alloy microstructure during compression testing.

Results from a parallel crystal plasticity code showing the stress distribution in Aluminum alloy microstructure during compression testing.

Emmanouil (Manos) Kioupakis

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His group uses first-principles computational methods and high-performance computing resources to predictively model the structural, electronic, and optical properties of bulk materials and nanostructures. The goal is to understand, predict, and optimize the properties of novel electronic, optoelectronic, photovoltaic, and thermoelectric materials.

The Kioupakis group uses high-performance computing to predictively model the electronic and optical properties of semiconductor nanostructures such as nanoporous silicon, nitride nanowires, and novel 2D materials.

The Kioupakis group uses high-performance computing to predictively model the electronic and optical properties of semiconductor nanostructures such as nanoporous silicon, nitride nanowires, and novel 2D materials.

Ronald Larson

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Ronald Larson is the A.H. White and G.G. Brown Professor of Chemical Engineering. He is affiliated with the departments of Chemical Engineering, Macromolecular Science, Biomedical Engineering, and Mechanical Engineering. He currently serves as interim Chair of Biomedical Engineering. Larson’s research interests include theory and simulations of the structure and flow properties of viscous or elastic fluids, sometimes called “complex fluids,” which include polymers, colloids, surfactant-containing fluids, liquid crystals, and biological macromolecules such as DNA, proteins, and lipid membranes. He also studies computational fluid mechanics, including microfluidics, and transport modeling, using mesoscopic and macroscopic simulation methods.  He has written numerous scientific papers and two books on these subjects, including a 1998 textbook, “The Structure and Rheology of Complex Fluids.”

Simulated three dimensional self assembly of spherical “Janus” particles with attractive faces (blue, on far left and red on far right) and non-attractive faces (white). The far left shows packing in the “rotator” phase, where the attractive faces have not ordered orientationally, which occurs at lower temperature. Other images show single sphere, or groups of spheres, indicating hexagonal ordering. Surrounding points show positions of surrounding spheres, at multiple time points, indicating motions about crystal lattice points.

Simulated three dimensional self assembly of spherical “Janus” particles with attractive faces (blue, on far left and red on far right) and non-attractive faces (white). The far left shows packing in the “rotator” phase, where the attractive faces have not ordered orientationally, which occurs at lower temperature. Other images show single sphere, or groups of spheres, indicating hexagonal ordering. Surrounding points show positions of surrounding spheres, at multiple time points, indicating motions about crystal lattice points.

Sherif El-Tawil

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Prof. El-Tawil’s general research interest lies in computational modeling, analysis, and testing of structural materials and systems. He is especially interested in how buildings and bridges behave under the extreme loading conditions generated by manmade and natural hazards such as seismic excitation, collision by heavy objects, and blast. The focus of his research effort is to investigate how to utilize new materials, concepts and technologies to create innovative structural systems that mitigate the potentially catastrophic effects of extreme loading.

Much of his research is directed towards the computational and theoretical aspects of structural engineering, with particular emphasis on computational simulation, constitutive modeling, multiscale techniques, macro-plasticity formulations, nonlinear solution strategies and visualization methods. Prof. El-Tawil also has a strong and long-sustained interest in multi-disciplinary research. He has conducted research in human decision making and social interactions during extreme events and the use of agent based models for egress simulations. He is also interested in visualization and has developed new techniques for applying virtual reality in the field of finite element simulations and the use of augmented reality for rapid assessment of infrastructure damage in the wake of disasters.
Modeling the collapse response of a 10-story building.

Modeling the collapse response of a 10-story building.

Krishna Garikipati

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His research is in computational physics, specifically biophysics (tumor growth and cell mechanics) and materials physics (battery materials, structural alloys and semiconductor materials). In these areas Garikipati’s group focuses on developing mathematical and numerical models of phenomena that can be described by continuum analyses that translate to PDEs. Usually, these are nonlinear, and feature coupled physics, for example chemo-thermo-mechanics. Our numerical techniques are mesh-based variational methods such as the finite element method and its many variants. In some problems we make connections with fine-grained models, in which case we work with kinetic Monte Carlo, molecular dynamics or electronic structure calculations in some form. In the realm of analysis, we often examine the asymptotic limits of our mathematical models, and the consistency, stability and convergence of our numerical methods.

Isogeometric analysis (weak form based-solution of PDEs with spline basis functions) of phase transformations in a battery material.

Isogeometric analysis (weak form based-solution of PDEs with spline basis functions) of phase transformations in a battery material.

Vikram Gavini

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His research group aims to develop computational and mathematical techniques to address various aspects of materials behavior, which exhibit complexity and structure on varying length and time scales. The work draws ideas from quantum mechanics, statistical mechanics and homogenization theories to create multi-scale models from fundamental principles, which provide insight into the complex behavior of materials. Topics of research include developing multi-scale methods for density-functional theory (electronic structure) calculations at continuum scales, electronic structure studies on defects in materials, quasi-continuum method, analysis of approximation theories, numerical analysis, and quantum transport in materials.

Hierarchy of triangulations that form the basis of a coarse-graining methods (quasi-continuum reduction) for conducting electronic structure calculations at macroscopic scales.

Hierarchy of triangulations that form the basis of a coarse-graining methods (quasi-continuum reduction) for conducting electronic structure calculations at macroscopic scales.

Eitan Geva

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Eitan Geva is a Professor of Chemistry. Modern computational chemistry strives to provide an atomistically detailed dynamical description of fundamental chemical processes. The strategy for reaching this goal generally follows a two-step program. In the first step, electronic structure calculations are used to obtain the force fields that the nuclei are subject to. In the second step, molecular dynamics simulations are used to describe the motion of the nuclei. The first step is always based on quantum mechanics, in the light of the pronounced quantum nature of the electrons. However, the second step is most often based on classical mechanics. Indeed, classical molecular dynamics simulations are rroutinely used nowadays for describing the dynamics of complex chemical systems that involve tens of thousands of atoms. However, there are many important situations where classical mechanics cannot be used for describing the dynamics. Our research targets the most chemically relevant examples of such processes.
  1. Vibrational end electronic relaxation. The pathways of intramolecular energy redistribution within molecules and intermolecular energy transfer between molecules, which dictate chemical reactivity, are governed by the rates of these processes. The pronounced quantum nature of these processes is attributed to the large gap between vibrational and electronic energy levels.
  2. Proton and electron transfer reactions. The elementary steps of many complex chemical processes are based on such reactions. Their pronounced quantum nature is attributed to the light mass of protons and electrons, which often give rise to quantum tunneling and zero-point energy effects.
  3. Nonadiabatic dynamics. Such dynamics underlie photochemistry and nonlinear spectroscopy is quantum in nature since it involves simultaneous motion on several potential surfaces that correspond to different electronic or vibrational states.

The challenge involved in simulating the quantum molecular dynamics of such systems has to do with the fact that the computational effort involved in solving the time-dependent Schrodinger equation is exponentially larger than that involved in Newton’s equations. As a result, a numerically exact solution of the Schrondinger equation is not feasible for a system that consists of more than a few atoms. The main research thrust of the Geva group is aimed at developing rigorous and accurate mixed quantum-classical, quasi-classical and semiclassical methods that would make it possible to simulate equilibrium and nonequilibrium quantum dynamics of systems that consist of hundreds of atoms and molecules. We put emphasis on applications to experimentally-relevant disordered complex condensed phase systems such as molecular liquids, which serve as hosts for many important chemical processes. We also specialize in modeling and analyzing different types of time resolved electronic and vibrational spectra that are used to probe molecular dynamics in those systems, often in collaboration with experimental groups.

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