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Modeling and Simulation of Turbulent, Reacting, Multiphase Flows

Abstract: 

Modeling and Simulation of Turbulent, Reacting, Multiphase Flows

The Garrick group is interested in the modeling and simulation of multiphase reacting flows. These include particle formation and growth dynamics in laminar and turbulent flow systems, combustion problems, and spray dynamics. This research draws on fluid dynamics, computational fluid dynamics, aerosol dynamics, chemistry, and physics to develop computational tools to simulate atomization, particle formation, coagulation, coalescence, aggregation, break-up, and other physico-chemical processes. The underlying processes and dynamics are modeled in a fashion that render them amenable to simulation via high-performance computing. The group utilizes a variety of simulation techniques including DNS and LES to perform both scientific and engineering simulation and analysis.

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Group name: 
garricks

Computer Simulations of Protein Kinase A

Protein kinase A (PKA) is involved in many cellular events and its activity can be tweaked and compartmentalized through mirystoylation of its N-terminus. (Mirystoylation is a type of protein modification that plays a role in directing and anchoring proteins to membranes and, thus, is involved with...

July 2011

For 21 years, MSI has hosted an Undergraduate Internship Program (UIP) that provides opportunities for students to learn about supercomputing and scientific research. The 2011 MSI UIP began in June and will continue until mid-August. Nine undergraduates from around the country are working with MSI...

Data Storage Acceptable Use

Data storage is a finite and valuable resource. Storage services provided to MSI users are solely intended to support data and computationally intensive research. Storing personal files that are not related to data-intensive or high-performance computing workflows should not be stored on MSI...

Computational Design of Novel Multiferroics

Abstract: 

Computational Design of Novel Multiferroics

In the past decade, first principles computational tools, in particular the implementations of density functional theory (DFT), have achieved the power to not only support and explain experimental results but also to make predictions and design new materials. This so-called materials by design approach has been intensively used, especially in the field of oxides, to either come up with new compounds or optimize superlattice structures that give rise to new functionalities.

This research project focuses on magnetoelectric multiferroics, compounds that exhibit both magnetism and a macroscopic, switchable dipole moment. By using well-established evolutionary structure prediction algorithms (implemented, for example, in the USPEX package) interfaced with standard DFT (implemented, for example, in the Vienna Ab Initio Simulation Package), these researchers are determining new candidate compounds/structures and studying their properties, such as the magnetic order, magnetoelectric coupling coefficient, etc. Later stages of the project might possibly involve approaching these compounds with more state-of-the-art computational methods for strongly correlated systems, such as the Dynamical Mean Field Theory (implemented, for example, in the DMFT-Wien2K package). While this group's DFT calculations are not highly parallelizable, especially above couple of dozen cores, and have comparatively low memory needs, the evolutionary structure prediction is a length process, which requires considering thousands of different possible crystal structures to find the lowest energy one. As a result, the computation power required for this project can easily be very large.

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Group name: 
birolt

Computational Polymer Physics

Abstract: 

Computational Polymer Physics

Work in this group focuses on the use of analytic theory and computer simulations to elucidate molecular origins of the behavior of complex polymer fluids. The researchers focus primarily on self-assembling systems of block copolymers, and emphasize the study of highly simplified models to study generic aspects of behavior, rather than on accurate atomistic simulations of specific chemical systems. Work completed over the last several years used extensive simulations to demonstrate that phase boundaries and a variety of physical properties of block copolymer melts exhibit a universal dependence on a small set of dimensionless parameters, and provided a characterization of these universal functions in a form suitable for analysis of experimental data. Ongoing computational work is increasingly focused on the study of the study of dynamical and viscoelastic phenomena in block copolymer melts near the order disorder transition, equilibrium behavior and slow dynamical processes in systems in which either polymeric or small molecule surfactants form micelles, the study of liquid-liquid interfaces and the kinetics of surfactant adsorption to interfaces, and initial work on the bicontinuous microemulsion phase of systems containing two immiscible liquids and a surfactant.

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Group name: 
morsedc

Creating Realistic Animations of Nature

One of the most exciting areas that researchers use MSI for is computer-generated visualizations. Avery Musbach, a graduate student in the Department of Computer Science and Engineering , is the lead author on a paper that demonstrates the power of scientific computing to create visualizations. The...

Development and Application of Computational Models for Purposes of Investigating Phenomena of Chemical, Biological, and Environmental Interest

Abstract: 

Development and Application of Computational Models for Purposes of Investigating Phenomena of Chemical, Biological, and Environmental Interest

These researchers develop, code, and apply novel and/or established classical and quantum mechanical methodologies to model chemical structures, properties, and reactivities. Current areas of focus include:

  • Modeling the factors that lead to improved performance of water-splitting catalysts in dye-sensitized solar cells
  • Rationalizing structure, reactivity, and experimental isotope effects in metalloenzyme systems and small-molecule models that activate molecular oxygen
  • Elucidating the factors controlling the thermochemistry of renewable polymer polymerization catalysts
  • Characterizing the dynamics of charge transfer in molecular wires and at complex interfaces
  • Modeling the use of metal-organic frameworks to serve as supports for catalysis of chemical transformations
  • Modeling detoxification mechanisms for chemical weapons agents and simulants
  • Designing catalysts for the capture and transformation of the greenhouse gas carbon dioxide
  • Including condensed-phase effects in quantum chemical calculations, particularly as it influences solvatochromism and redox properties

Research Spotlights about this group's work appeared on the MSI website in December 2015 and May 2014.

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Group name: 
cramercj

Computational Mineral Physics

Abstract: 

Computational Mineral Physics

Large scale computations in the Wentzcovitch group involve first principles calculations based on density functional theory (DFT) of magnetic, thermodynamics, and thermal elastic properties of solids, primarily minerals. Mineral physics is one of the three pillars of geophysics, the other two being seismology and geodynamics. Therefore, these researchers investigate properties that are needed to interpret seismic data or used as input for geodynamics simulations.

The single most important materials property for geophysics is elasticity and this group has been advancing these calculations for more than a decade. Other contemporary problems in mineral physics they address involve the storage capacity for water in the mantle, i.e., the water cycle. They investigate properties of hydrous and nominally anhydrous minerals attempting to clarify processes and signature of water in rocks of the deep mantle. They also investigate properties of mineral in the multi-Mbar pressure regime.

Very little is known about materials properties at the conditions typical of the interior of the giant planets and recently discovered exoplanets. From the computational point of view, these studies must cover a wide range of pressure, temperature, compositions, atomic configurations (in the case of solid solutions) and strains (in the case of elasticity). These are high throughput computations requiring thousands of small to medium scale first principles parallel calculations, each one using hundreds to thousands of cores. These studies are well suited for hexascale platforms, but equally well for distributed environments since these runs are decoupled in different stages of these calculations. This research also advances software for distributed computing on the internet.

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Group name: 
wentzcov

MSI Research Exhibition 2017 – Physical Sciences and Engineering Posters

The titles for the posters submitted in the Physical Sciences and Engineering category for the 2017 MSI Research Exhibition are listed are shown below. See posters in the Biological and Medical Sciences category . Return to the Research Exhibition main page . Physical Sciences and Engineering A...

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