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Proffen, Thomas E

Publications and source records attributed to Proffen, Thomas E.

9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Immersive Visual Analytics for Transformative Neutron Scattering Science

The ORNL Spallation Neutron Source (SNS) provides the most intense pulsed neutron beams in the world for scientific research and development across a broad range of disciplines. SNS experiments produce large volumes of complex data that are analyzed by scientists with varying degrees of experience using 3D visualization and analysis systems. However, it is notoriously difficult to achieve proficiency with 3D visualizations. Because 3D representations are key to understanding the neutron scattering data, scientists are unable to analyze their data in a timely fashion resulting in inefficient use of the limited and expensive SNS beam time. We believe a more intuitive interface for exploring neutron scattering data can be created by combining immersive virtual reality technology with high performance data analytics and human interaction. In this paper, we present our initial investigations of immersive visualization concepts as well as our vision for an immersive visual analytics framework that could lower the barriers to 3D exploratory data analysis of neutron scattering data at the SNS.

data visualization↗
DOE OSTI2015

Immersive Visualization for Materials Science Data Analysis using the Oculus Rift

In this paper, we propose strategies and objectives for immersive data visualization with applications in materials science using the Oculus Rift virtual reality headset. We provide background on currently available analysis tools for neutron scattering data and other large-scale materials science projects. In the context of the current challenges facing scientists, we discuss immersive virtual reality visualization as a potentially powerful solution. We introduce a prototype immersive visual- ization system, developed in conjunction with materials scientists at the Spallation Neutron Source, which we have used to explore large crystal structures and neutron scattering data. Finally, we offer our perspective on the greatest challenges that must be addressed to build effective and intuitive virtual reality analysis tools that will be useful for scientists in a wide range of fields.

analytics↗
DOE OSTI2014

Integrating advanced materials simulation techniques into an automated data analysis workflow at the Spallation Neutron Source

This presentation will review developments on the integration of advanced modeling and simulation techniques into the analysis step of experimental data obtained at the Spallation Neutron Source. A workflow framework for the purpose of refining molecular mechanics force-fields against quasi-elastic neutron scattering data is presented. The workflow combines software components to submit model simulations to remote high performance computers, a message broker interface for communications between the optimizer engine and the simulation production step, and tools to convolve the simulated data with the experimental resolution. A test application shows the correction to a popular fixed-charge water model in order to account polarization effects due to the presence of solvated ions. Future enhancements to the refinement workflow are discussed. This work is funded through the DOE Center for Accelerating Materials Modeling.

Borreguero Calvo, Jose M↗
DOE OSTI2014

Accelerating Data Acquisition, Reduction, and Analysis at the Spallation Neutron Source

ORNL operates the world's brightest neutron source, the Spallation Neutron Source (SNS). Funded by the US DOE Office of Basic Energy Science, this national user facility hosts hundreds of scientists from around the world, providing a platform to enable break-through research in materials science, sustainable energy, and basic science. While the SNS provides scientists with advanced experimental instruments, the deluge of data generated from these instruments represents both a big data challenge and a big data opportunity. For example, instruments at the SNS can now generate multiple millions of neutron events per second providing unprecedented experiment fidelity but leaving the user with a dataset that cannot be processed and analyzed in a timely fashion using legacy techniques. To address this big data challenge, ORNL has developed a near real-time streaming data reduction and analysis infrastructure. The Accelerating Data Acquisition, Reduction, and Analysis (ADARA) system provides a live streaming data infrastructure based on a high-performance publish subscribe system, in situ data reduction, visualization, and analysis tools, and integration with a high-performance computing and data storage infrastructure. ADARA allows users of the SNS instruments to analyze their experiment as it is run and make changes to the experiment in real-time and visualize the results of these changes. In this paper we describe ADARA, provide a high-level architectural overview of the system, and present a set of use-cases and real-world demonstrations of the technology.

Campbell, Stuart I↗
DOE OSTI2014

Structural Analysis of Novel Lignin-derived Carbon Composite Anodes

The development of novel lignin-based carbon composite anodes consisting of nanocrystalline and amorphous domains motivates the understanding of a relationship of the structural properties characterizing these materials, such as crystallite size, intracrystallite dspacing, crystalline volume fraction and composite density, with their pair distribution functions (PDF), obtained from both molecular dynamics simulation and neutron scattering. A model for these composite materials is developed as a function of experimentally measurable parameters and realized in fifteen composite systems, three of which directly match all parameters of their experimental counterparts. The accurate reproduction of the experimental PDFs using the model systems validates the model. The decomposition of the simulated PDFs provides an understanding of each feature in the PDF and allows for the development of a mapping between the defining characteristics of the PDF and the material properties of interest.

McNutt, Nicholas W↗
DOE OSTI2010

Growth of Crystalline Polyaminoborane through Catalytic Dehydrogenation of Ammonia Borane on FeB Nanoalloy

Tremendous effort has been devoted to the study of complex and chemical hydrides for hydrogen storage in the past decade [1, 2] . Ammonia Borane (NH 3 BH 3 , AB) with a hydrogen content of 19.6 wt % has received significant attention [3-5] . Methods to improve the kinetics of the step-wise dehydrogenation of AB are diverse including the uses of mesoporous frameworks [6] , catalysts [7-16] , and additives [17] . It was reported that when dissolving in organic solvents AB released hydrogen readily in the presence of transition metal catalysts through the formation of M∙∙∙HBH 2 NH 3 complex (where M is Ir, Ru, or Ni etc.) [8-10] ; Lewis or Brønsted acids, on the other hand, react with AB in solution to form the initiating species (BH 2 NH 3 ) + [11] , which may have the similar function as the [BH 2 (NH 3 ) 2 ] + BH 4 - (DADB) in the dehydrogenation of solid AB [17, 18] . However, comparatively little study has been reported on the catalytic dehydrogenation of AB in solid form. Other important but less investigated aspects in the solid-state reaction are the characterizations of functional catalytic species and products from the step-wise dehydrogenation.

08 HYDROGEN↗
DOE OSTI2010

The diammoniate of diborane: Crystal structure and hydrogen release

[(NH3)2BH2]+[BH4]- is formed from the room temperature decomposition of NH4+BH4-, via a NH3BH3 intermediate. Its crystal structure has been determined and contains disordered BH4- ions in 2 distinct sites. Hydrogen release is similar to that from NH3BH3 but with faster kinetics.

08 HYDROGEN↗
DOE OSTI2010

Storing Hydrogen

Researchers have been studying mesoporous materials for almost two decades with a view to using them as hosts for small molecules and scaffolds for molding organic compounds into new hybrid materials and nanoparticles. Their use as potential storage systems for large quantities of hydrogen has also been mooted. Such systems that might hold large quantities of hydrogen safely and in a very compact volume would have enormous potential for powering fuel cell vehicles, for instance. A sponge-like form of silicon dioxide, the stuff of sand particles and computer chips, can soak up and store other compounds including hydrogen. Studies carried out at the XOR/BESSRC 11-ID-B beamline at the APS have revealed that the nanoscopic properties of the hydrogenrich compound ammonia borane help it store hydrogen more efficiently than usual. The material may have potential for addressing the storage issues associated with a future hydrogen economy. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

08 HYDROGEN↗