[Due to the increasing size of the archives, each topic page now contains only the prior 365 days of content. Access to older stories is now solely through the Monthly Archive pages or the site search function.]
Argonne supercomputer helped Rice/Minnesota team identify materials to improve fuel production
April 29, 2015
Scientists at Rice University and the University of Minnesota recently identified, through a large-scale, multi-step computational screening process, promising zeolite structures for two fuel applications: purification of ethanol from fermentation broths and the hydroisomerization of alkanes with 18–30 carbon atoms encountered in petroleum refining. (Earlier post.)
To date, more than 200 types of zeolites have been synthesized and more than 330,000 potential zeolite structures have been predicted based on previous computer simulations. With such a large pool of candidate materials, using traditional laboratory methods to identify the optimal zeolite for a particular job presents a time- and labor-intensive process that could take decades. The researchers used Mira, the Argonne Leadership Computing Facility’s (ALCF) 10-petaflops IBM Blue Gene/Q supercomputer, to run their large-scale, multi-step computational screening process.
ORNL VIBE open-architecture framework for improved EV battery design
April 06, 2015
|VIBE provides an open architecture framework for pre-experimental design simulation as part of the CAEBAT program. Click to enlarge.|
As part of the US Department of Energy’s (DOE) CAEBAT (Computer Aided Engineering for Batteries) activities (earlier post), scientists at Oak Ridge National Laboratory (ORNL) have developed a flexible, robust, and computationally scalable open-architecture framework that integrates multi-physics and multi-scale battery models.
The Virtual Integrated Battery Environment (VIBE) allows researchers to test lithium-ion batteries under different simulated scenarios before the batteries are built and used in electric vehicles. The physics phenomena of interest include charge and thermal transport; electrochemical reactions; and mechanical stresses. They operate and interact across the porous 3D structure of the electrodes (cathodes and anodes); the solid or liquid electrolyte system; and the other battery components. VIBE was developed by researchers in ORNL’s Computational Engineering & Energy Sciences group, led by Dr. John Turner.
Extensive materials genome modeling study suggests best adsosrbent materials for natural gas storage already designed; 70% of ARPA-E target
February 03, 2015
Using a materials genome approach, a collaboration between EPFL, the University of California at Berkeley, Rice University, the Georgia Institute of Technology, Northwestern University, Lawrence Berkeley National Laboratory, and the Korea Advanced Institute of Science and Technology has searched for high-performance adsorbent materials to store natural gas in a vehicular fuel tank.
In their study, published in the RSC journal Energy & Environmental Science, they simulated more than 650,000 designs for nanoporous materials. They found that the best candidates for natural gas storage have already been designed—but that those best materials meet only 70% of the Advanced Research Projects Agency - Energy (ARPA-E) targets for natural gas storage on vehicles. (Earlier post.)
Breakthrough in predictions of pressure-dependent combustion chemical reactions
December 24, 2014
Researchers at Sandia and Argonne national laboratories have demonstrated, for the first time, a method to successfully predict pressure-dependent chemical reaction rates. It’s an important breakthrough in combustion and atmospheric chemistry that is expected to benefit auto and engine manufacturers, oil and gas utilities and other industries that employ combustion models.
A paper (Jasper et al.) describing the work, performed by researchers at Sandia’s Combustion Research Facility and Argonne’s Chemical Sciences and Engineering Division is published in the journal Science. As well, a Perspective on the problem and the methodology developed by the Sandia and Argonne team appears in the journal, written by Dr. Michael Pilling at the University of Leeds.
32.5M hours of supercomputer time to aid GM, Ford engine projects with Oak Ridge Lab
August 06, 2014
|Simulation of injector. Graphic from GM, Edwards AMR 2014 presentation. Click to enlarge.|
As part of its 2014 ASCR Leadership Computing Challenge (ALCC) awards of processor time (totaling more than 3 billion processor hours), the US Department of Energy’s (DOE) Office of Science has awarded 15 million hours on Oak Ridge National Laboratory’s (ORNL) Titan supercomputer to a project led by General Motors, and 17.5 million hours on Titan to a project led by ORNL with Ford and Convergent Science as co-investigators. Titan is current Nº2 on the Top 500 Supercomputer list, and offers 27.1 petaflop (PF) peak processing capacity, with about 300,000 compute cores.
The two projects are part of a larger multi-year DOE-funded project to develop and to apply innovative simulation strategies and tools to maximize benefits of predictive information from high performance computing (HPC) for internal combustion engines. The Principal Investigator on that DOE project is Dean Edwards of ORNL.
Argonne VERIFI researchers applying GSA to investigate combustion engine parameters; seeking cleaner and more efficient engines
July 18, 2014
Researchers at Argonne National Laboratory, as part of the new Virtual Engine Research Institute and Fuels Initiative (VERIFI) (earlier post), are using global sensitivity analysis (GSA)—a specific form of uncertainty analysis which breaks down the uncertainty into constitute parts—to investigate a number of parameters in the internal combustion process. By gaining a better understanding of how these parameter uncertainties affect outcomes, the VERIFI researchers, along with colleagues at the University of Connecticut, are seeking to create cleaner and more efficient engines.
The parameters being investigated include the relationships between the diameter of the nozzle in the fuel injector; the dynamics of the fuel spray; the proportion of fuel to air in the combustion chamber; and the exhaust products. In an SAE paper presented at the World Congress this year, the researchers described the results of the first demonstration of GSA for engine simulations.
IBM launches $3B, 5y research initiative on chip grand challenges; 7nm and beyond and post-silicon
July 11, 2014
IBM is investing $3 billion over the next 5 years in two broad research and early stage development programs to push the limits of chip technology needed to meet the emerging demands of cloud computing and “Big Data” systems. Bandwidth to memory, high speed communication and device power consumption are becoming increasingly challenging and critical in these areas, just as the underlying chip technology is facing numerous significant physical scaling limits.
The first research program is aimed at so-called “7 nanometer and beyond” silicon technology that will address serious physical challenges that are threatening current semiconductor scaling techniques and will impede the ability to manufacture such chips. The second is focused on developing alternative technologies for post-silicon era chips using entirely different approaches, which IBM scientists and other experts say are required because of the physical limitations of silicon based semiconductors.
EPA selects ANSYS for simulation software to develop advanced test engine
July 09, 2014
|Streamlines showing intake process for an SI engine in a FORTE simulation. Source: ANSYS. Click to enlarge.|
The US Environmental Protection Agency (EPA) has selected ANSYS simulation solutions to model in-cylinder combustion to develop an advanced test engine that will demonstrate fuel-saving and emissions-reducing technologies. The EPA’s test engine will help establish the feasibility of meeting recently issued fuel standards through improvements to combustion chamber geometries, fuel injection strategies, fuel composition, valve timing and intake conditions.
While physical prototyping and direct tests on real engine hardware can guide engine design, they are very costly and time-intensive. By using ANSYS FORTÉ, the EPA can experiment with engine design in a virtual setting. As a result, its engineers can quickly and inexpensively make multiple design iterations. ANSYS acquired FORTÉ as part of its acquisition of Reaction Design earlier this year. (Earlier post.)
Caterpillar and Argonne’s VERIFI undertake cooperative virtual engine design, control project; first VERIFI CRADA
July 03, 2014
Low-temperature combustion regimes show great efficiency and emissions potential, but they present optimization and control challenges that must be addressed before they enter the engine mainstream.
Caterpillar Inc. has entered into a Cooperative Research and Development Agreement (CRADA) with Argonne National Laboratory and its recently formed Virtual Engine Research Institute and Fuels Initiative (VERIFI), where experts are developing new engine combustion models that incorporate accurate descriptions of two-phase flows, chemistry, transport phenomena and device geometries to provide predictive simulations of engine and fuel performance.
Gamma Technologies and Sendyne introducing comprehensive hybrid and EV simulation with integrated battery model
May 14, 2014
Gamma Technologies, in cooperation with Sendyne Corp., is introducing an advanced technology platform for comprehensive electric and hybrid vehicle simulation that combines Gamma’s GT-Suite vehicle simulator with Sendyne’s CellMod CPM and RTSim real-time solver. This new platform provides total electric and hybrid vehicle multi-physics simulation including engine, vehicle, electric machines, cooling, and aftertreatment systems, along with a Compact Physical Model (CPM)-based virtual battery pack.
Total vehicle simulation can reduce time to market, improve performance and cut costs by aiding in the optimization of the power delivery system. In order to ensure high accuracy of complete hybrid powertrain simulations, it is important that models capture the temperature-sensitive behavior of the involved components and the flow of energy between subsystems.