Science at ALCF

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Ab-initio Nuclear Structure and Nuclear Reactions
Gaute Hagen, Oak Ridge National Laboratory
INCITE 2019
4.15 Million Core-Hours at the ALCF
Physics
The Ramachandran plot of alanine dipeptide visualizes energetically allowed regions mapped by the dihedral angles Psi and Phi (polypeptide backbone torsions) on the energy surface representing the secondary structure motifs in proteins. Advancing Design & Structure Prediction of Proteins & Peptides
David Baker, University of Washington
INCITE 2019
5.715 Million Core-Hours at the ALCF
Chemistry
A snapshot from non-equilibrium electron dynamics simulation of solvated DNA under proton irradiation. Blue and orange surfaces indicate regions of electron excitation or ionization. Advancing Electronic Stopping Simulation: From Solids to DNA
Yosuke Kanai, University of North Carolina at Chapel Hill
INCITE 2019
5.18 Million Core-Hours at the ALCF
Materials Science
Surface image of the electron energy density from a snapshot of a 10243-cell particle-in-cell simulation of driven kinetic turbulence in a plasma consisting of sub-relativistic ions and ultra-relativistic electrons. Astrophysical Particle Accelerators: Magnetic Reconnection and Turbulence
Dmitri Uzdensky, University of Colorado, Boulder
INCITE 2019
6.75 Million Core-Hours at the ALCF
Physics
Bringing NE Regulatory Workflow on a Path to Exascale: LES Validation for PANDA
Aleksandr Obabko, Argonne National Laboratory
INCITE 2019
17.7 Million Core-Hours at the ALCF
Energy Technologies
Crystal Plasticity from First Principles
Vasily Bulatov, Lawrence Livermore National Laboratory
INCITE 2019
17 Million Core-Hours at the ALCF
Engineering
DNS Reference Data for Turbulence Model Development on the Bachalo-Johnson ATB
Koen Hillewaert, Cenaero
INCITE 2019
7.87 Million Core-Hours at the ALCF
Engineering
Conditions of catalysis (A) do not imply single rigid cluster isomer facilitating a single catalytic event in vacuum (B), but instead, realistic coverage, T, p, access to many cluster isomers (% in C indicating fractions of the population), and fluxionality, with activity being due to possibly not the most stable isomer. Dynamic Nanocluster Catalysis
Anastassia Alexandrova, University of California, Los Angeles
INCITE 2019
20 million Core-Hours at the ALCF
Chemistry
Energy Exascale Earth System Model
Mark Taylor, Sandia National Laboratories
INCITE 2019
2.35 Million Core-Hours at the ALCF
Earth Science
Volume rendering of entropy from a 3D simulation of a magnetorotational core-collapse supernova simulation carried out on Mira. This simulation uses a realistic rotation profile and speed taken from a stellar evolution model that included the effects of rotation and magnetic fields. Simulations such as these are helping the researchers to understand the impact of plausible rotation rates and magnetic field strengths for “typical” core-collapse supernova explosions. Extreme-Scale Simulation of Supernovae and Magnetars from Realistic Progenitors
Sean Couch, Michigan State University
INCITE 2019
9.56 Million Core-Hours at the ALCF
Physics
Extreme-Scale Simulations for Advanced Seismic Ground Motion and Hazard Modeling
Christine Goulet, University of Southern California
INCITE 2019
1.62 Million Core-Hours at the ALCF
Earth Science
Alterations of the nanoscale structure of live HeLa cells after chemical fixation, as observed using partial wave spectroscopic (PWS) optical microscopy.  Chemical fixation appears to alter the cellular nanoscale structure in addition to terminating its macromolecular remodeling.  These changes could not be detected using traditional modes of optical microscopy, being far smaller than the diffraction limit of visible light. Finite Difference Time Domain Simulations to Facilitate Early-Stage Human Cancer Detection
Allen Taflove, Northwestern University
INCITE 2019
5 Million Core-Hours at the ALCF
Biological Sciences
High-Fidelity Gyrokinetic Simulation of Tokamak and ITER Edge Physics
Choong-Seock Chang, Princeton Plasma Physics Laboratory
INCITE 2019
1.5 Million Core-Hours at the ALCF
Energy Technologies
High-Resolution Climate
Gerald Meehl, NCAR
INCITE 2019
13.25 Million Core-Hours at the ALCF
Earth Science
Kinetic Simulation of FRC Stability and Transport
Sean Dettrick, TAE Technologies, Inc.
INCITE 2019
.75 Million Core-Hours at the ALCF
Energy Technologies
Direct numerical simulations (DNS) capture swept-wing boundary layer transition over a transonic aircraft with laminar flow technology. Near-wall flow visualizations from the DNS confirm the sawtooth nature of transition front as a generic feature of transition due to stationary crossflow vortices regardless of the type of secondary instability. The DNS data provides a clearer interpretation of the surface flow visualizations used in the measurement of transition over swept wings. Laminar-Turbulent Transition in Swept-Wing Boundary Layers
Lian Duan, Missouri University of Science and Technology
INCITE 2019
6 Million Core-Hours at the ALCF
Engineering
Large-Eddy Simulation of a Commercial Transport Aircraft Model
Parviz Moin, Stanford University , Sanjeeb Bose, Stanford University
INCITE 2019
24 Million Core-Hours at the ALCF
Engineering
An antiquark (magenta) inside a cloud of gluons (green). USQCD researchers discovered a new and unambiguous way to decide how much of the cloud’s energy should be considered part of the quark mass. This idea was applied to simulation data generated with Mira to compute quark massed from first principles. Lattice QCD
Paul Mackenzie, Fermilab
INCITE 2019
25.6 Million Core-Hours at the ALCF
Physics
Materials and Interfaces for Organic and Hybrid Photovoltaics
Noa Marom, Carnegie Mellon University
INCITE 2019
17 Million Core-Hours at the ALCF
Materials Science
With the theoretical framework developed at Argonne, researchers can more precisely predict particle interactions such as this simulation of a vector boson plus jet event. N-jettiness Subtraction for Precision Collider Phenomenology
Radja Boughezal, Argonne National Laboratory
INCITE 2019
1.65 Million Core-Hours at the ALCF
Physics
Machine learning-guided computational synthesis of MoS2 monolayer by chemical vapor deposition. The local structures are classified into 1T-crystal (green), 2H-crystal (red) and disordered (blue) phases. Superimposed is a neural-network model for phase/defect identification and classification. Petascale Simulations for Layered Materials Genome
Aiichiro Nakano, University of Southern California
INCITE 2019
12.5 Million Core-Hours at the ALCF
Materials Science
3D speckle pattern generated by the particle-in-cell code OSIRIS.  The goal of this INCITE project is to study laser plasma interactions with higher-dimensional effects (such as laser speckles) and pave the way to 3D multi-speckle simulations in the upcoming exascale era. Petascale Simulations of Kinetic Effects in IFE Plasmas
Frank Tsung, University of California, Los Angeles
INCITE 2019
1.5 Million Core-Hours at the ALCF
Energy Technologies
A plasma mirror exposed to a UHI laser field with plasma electron density (gray color map), vacuum (white), and emitted attosecond light pulses (violet). The relativistic electron bunches ejected into the vacuum appear in gray. PLASM-IN-SILICO: HPC Modeling of High-Intensity Laser-Solid Interaction
Jean-Luc Vay, Lawrence Berkeley National Laboratory
INCITE 2019
8.6 Million Core-Hours at the ALCF
Physics
Diffusion Monte Carlo spin density difference between bulks of potassium-doped nickel oxide and pure nickel oxide, showing the effects of substituting a potassium atom (center atom) for a nickel atom on the spin density of the bulk. Predictive Simulations of Functional Materials
Paul Kent, Oak Ridge National Laboratory
INCITE 2019
1.75 Million Core-Hours at the ALCF
Materials Science
Global radiation hydrodynamic simulation of massive star envelope. Radiation Hydrodynamic Simulations of Massive Stars with Rotation
Lars Bildsten, University of California, Santa Barbara
INCITE 2019
1.3 Million Core-Hours at the ALCF
Physics
Atomistic simulations indicate that both silicon and molybdenum induce structural degradation of nanodiamonds: silicon induces rapid amorphization of the diamond lattice and the amorphous carbon subsequently transforms into carbon onions (pictured) which lead to a near frictionless state. Reactive Meroscale Simulations of Tribological Interfaces
Subramanian Sankaranarayanan, Argonne National Laboratory
INCITE 2019
.65 Million Core-Hours at the ALCF
Materials Science
Shock-Induced Multi-Material Mixing
Sanjiva Lele, Stanford University
INCITE 2019
4.5 Million Core-Hours at the ALCF
Engineering
A volume rendering snapshot of the entropy of the debris of the exploding core of a 16 solar-mass star, 271 milliseconds after its collapsed core bounced at nuclear densities. The blue veil is the shock wave propagating outward at near 10,000 - 15,000 km/s, the red material is at high entropies, and the green material is at lower entropies. Neutrino-driven bubbles drive the explosion. The white sphere in the center is the neutron star left behind. Towards a Definitive Model of Core-Collapse Supernova Explosions
Adam Burrows, Princeton University
INCITE 2019
1.75 Million Core-Hours at the ALCF
Physics
Temperature very near the bottom plate for Rayleigh-Benard Convection flow in a cylindrical container for a Rayleigh number of 3*10^{10}, a Prandtl number of 0.7, and an aspect ratio of 1.0 (i.e., diameter = depth). Dark red corresponds to higher temperature and white to lower temperatures. The image shows that the boundary layer is already becoming intermittently turbulent at this Rayleigh number. Towards Ultimate Rayleigh-Benard Convection
Janet Scheel, Occidental College
INCITE 2019
12.5 Million Core-Hours at the ALCF
Engineering