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Team develops multi-scale simulation software for chemistry research

February 19, 2014 11:00 pm | News | Comments

Researchers at the San Diego Supercomputer Center have developed software that greatly expands the types of multi-scale QM/MM (mixed quantum and molecular mechanical) simulations of complex chemical systems that scientists can use to design new drugs, better chemicals or improved enzymes for biofuels production.

CASL, Westinghouse simulate neutron behavior in AP1000 reactor core

February 19, 2014 8:06 am | News | Comments

Scientists and engineers developing more accurate approaches to analyzing nuclear power reactors have successfully tested a new suite of computer codes that closely model neutronics, the behavior of neutrons in a reactor core. A team from Westinghouse used the Virtual Environment for Reactor Applications core simulator (VERA-CS) to analyze its AP1000 advanced pressurized water reactor (PWR).

The physics of curly hair

February 14, 2014 8:23 am | by Denise Brehm, Civil and Environmental Engineering | News | Comments

The heroes and villains in animated films tend to be on opposite ends of the moral spectrum. But they’re often similar in their hair, which is usually extremely rigid or straight and swings to and fro. It’s rare to see an animated character with bouncy, curly hair, since computer animators don’t have a simple mathematical means for describing it. That is, until now.

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Computer models help decode cells that sense light without seeing

February 10, 2014 7:47 am | News | Comments

For more than two years, researchers have been investigating melanopsin, a retina pigment capable of sensing light changes in the environment, informing the nervous system and synchronizing it with the day/night rhythm. They have found that this pigment is potentially more sensitive to light than its more famous counterpart rhodopsin, the pigment that allows night vision.

Simulating Subsidence from Oil and Gas Extraction

February 6, 2014 10:33 am | by S. Monaco, G. Capasso, S. Mantica, Eni E&P D and Datye, R. Vitali, Dassault Systemes | Articles | Comments

Oil and gas remain primary power sources for both personal and industrial use worldwide. Extraction of these fuel resources from underground reservoirs involves complex geomechanical processes, and can result in subsidence of the ground over a reservoir. Since this occurrence can have an impact on the environment and affect the operability of extraction equipment, it needs to be accurately predicted and kept within safe limits.

Heavy metal in the early cosmos

February 6, 2014 9:23 am | by Aaron Dubrow, Texas Advanced Computing Center | News | Comments

Texas Advanced Computing Center recently reported the results of several massive numerical simulations charting the forces of the universe in its first hundreds of millions of years. The study, which used some of the world's most powerful supercomputers, has refined our understanding of how the first galaxies formed, and, in particular, how metals in the stellar nurseries influenced the characteristics of the stars in the first galaxies.

Scientists produce first ever atom-by-atom simulation of ALD nanoscale film growth

February 5, 2014 1:18 pm | News | Comments

Researchers at Tyndall National Institute in Ireland have produced the first ever atom-by-atom simulation of nanoscale film growth by atomic layer deposition (ALD), a thin-film technology used in the production of silicon chips. The accomplishment required the acquisition of the complete set of hundreds of ALD reactions at the quantum mechanical level.

Solving a physics mystery: Those “solitons” are really vortex rings

February 4, 2014 8:51 am | by Peter Kelley, News and Information, Univ. of Washington | News | Comments

The same physics that gives tornadoes their ferocious stability lies at the heart of new Univ. of Washington research, and could lead to a better understanding of nuclear dynamics in studying fission, superconductors and the workings of neutron stars. The work seeks to clarify what Massachusetts Institute of Technology researchers witnessed when in 2013 they named a mysterious phenomenon.

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Researchers at ground control in launching fastest future plane

February 3, 2014 1:06 pm | by Dawn Fuller, Univ. of Cincinnati | News | Comments

The concept of a hypersonic aircraft that takes off from the runway and doesn’t need a rest, inspection or repair is still a unbuilt dream, but Univ. of Cincinnati researchers are developing the validation metrics that could help predict the success or failure of such a model before it is even built, as test data becomes available from component, to sub-system, to the completely assembled air vehicle.

Physicists build pilot prototype of a single-ion heat engine

February 3, 2014 8:38 am | News | Comments

Calculations and simulations made about a year ago showed for the first time that the thermodynamic flow in an internal combustion engine could be reproduced using individual ions. Scientists in Germany are now working on a heat engine consisting of just a single ion that could be far more efficient than a car engine or a coal-fired power plant.

Computer power clicks with geochemistry

January 28, 2014 8:10 am | News | Comments

Sandia National Laboratories is developing computer models that show how radioactive waste interacts with soil and sediments, shedding light on waste disposal and how to keep contamination away from drinking water. Researchers have studied the geochemistry of contaminants such as radioactive materials and toxic heavy metals, including lead, arsenic and cadmium. But laboratory testing of soils is difficult.

Hugging hemes help electrons hop

January 15, 2014 3:49 pm | News | Comments

Researchers simulating how certain bacteria run electrical current through tiny molecular wires have discovered a secret nature uses for electron travel. The results are key to understanding how the bacteria do chemistry in the ground, and will help researchers use them in microbial fuel cells, batteries or for turning waste into electricity.

Supercomputers help identify key molecular switch that controls cell behavior

December 17, 2013 2:53 pm | News | Comments

Researchers based at Oak Ridge National Laboratory and the Univ. of Tennessee have discovered a molecular “switch” in a receptor that controls cell behavior. Researchers identified the molecular switch using detailed molecular dynamics simulations on a computer called Anton, built by D. E. Shaw Research in New York City.

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Smashing science: Scientists discover how explosives respond to shock waves

December 12, 2013 9:41 am | News | Comments

Lawrence Livermore National Laboratory researchers have combined ultra-fast time-resolved experimental measurements with theory to reveal how an explosive responds to a high-impact shock. The work involved advances in both ultra-fast experimental shock wave methods and molecular dynamics (MD) simulation techniques, and the combination of experiment and simulation is a milestone in understanding chemical initiation and detonation.

Runaway process drives intermediate-depth earthquakes

December 11, 2013 11:02 am | News | Comments

Stanford Univ. scientists may have solved the mystery of what drives a type of earthquake that occurs deep within the Earth and accounts for one in four quakes worldwide. Known as intermediate-depth earthquakes, these temblors originate farther down inside the Earth than shallow earthquakes, which take place in the uppermost layer of the Earth's surface, called the crust.

For the good of the colony

December 11, 2013 7:28 am | by Jennifer Chu, MIT News Office | News | Comments

For some microbes, the motto for growth is not so much “every cell for itself,” but rather, “all for one and one for all.” Researchers have found that cells in a bacterial colony grow in a way that benefits the community as a whole. That is, while an individual cell may divide in the presence of plentiful resources to benefit itself, when a cell is a member of a larger colony, it may choose instead to grow in a more cooperative fashion.

Multiphysics Models Create New Biomedical Information

December 10, 2013 2:30 pm | by Tim Studt | Articles | Comments

Multiphysics software simulations are used by biomedical equipment developers to reliably design complex mechanisms for enhancing the human physical condition. These medical devices can include tools for treating cancers, enhancing hearing and treating chronic back pain.

Micro­robots could become soft, move like biological organisms

December 6, 2013 8:49 am | News | Comments

A researcher team from Spain and Italy say that when envisioning in vivo microrobots of the future, we should forget cogwheels, pistons and levers. These miniature robots will be soft, and behave much like euglenids, tiny unicellular aquatic animals. Their work in studying these creatures have given them insights on how to design soft robots with effective mechanical structures.

Study shows how water dissolves stone, molecule by molecule

December 6, 2013 8:03 am | by Jade Boyd, Rice Univ. | News | Comments

Researchers have combined cutting-edge experimental techniques and computer simulations to find a new way of predicting how water dissolves crystalline structures like those found in natural stone and cement. The research could have wide-ranging impacts in diverse areas, including water quality and planning, environmental sustainability, corrosion resistance and cement construction.

Geoengineering approaches to reduce climate change unlikely to succeed

December 5, 2013 10:01 am | News | Comments

Two German researchers have used a simple energy balance analysis to explain how the Earth’s water cycle responds differently to heating by sunlight than it does to warming due to a stronger atmospheric greenhouse effect. This difference, their work shows,  implies that reflecting sunlight to reduce temperatures may have unwanted effects on the Earth’s rainfall patterns.

Mission possible: Simulation-based training and experimentation on display

December 3, 2013 7:53 am | by Eric Beidel, Office of Naval Research | News | Comments

The Office of Naval Research is demonstrating the Fleet Integrated Synthetic Training/Testing Facility (FIST2FAC) in Florida this week, showing how gaming technology is helping naval forces develop operations strategies in a hassle-free way.

Even if emissions stop, carbon dioxide could warm Earth for centuries

November 25, 2013 8:29 am | by Morgan Kelly, Princeton Univ. | News | Comments

According to recent Princeton Univ.-led research that simulated an emissions-free Earth, the carbon dioxide already in the atmosphere could continue to warm our planet for hundreds of years, even if emission came to a sudden halt. The study suggests that it might take a lot less carbon than previously thought to reach the global temperature scientists deem unsafe.

Researchers simulate electrons in astrophysical plasma jets

November 20, 2013 2:39 pm | News | Comments

In a recent study presented at the Supercomputing Conference SC13 in Denver that may earn them the Gordon Bell Prize, physicists from Germany have simulated the motion of billions of electrons within astrophysical plasma jets and calculated the light they emit. Tracking the movements of nearly a hundred billion particles required the help of a high-performance computer.

HIV virus spread, evolution studied through computer modeling

November 19, 2013 1:40 pm | News | Comments

Researchers at Los Alamos National Laboratory are investigating the complex relationships between the spread of the HIV virus in a population (epidemiology) and the actual, rapid evolution of the virus (phylogenetics) within each patient’s body. The team models the uninfected population using traditional differential equations on the computer; this is done for computational speed, because an agent-based component is much more demanding.

How a metamaterial might improve a depression treatment

October 30, 2013 7:40 am | News | Comments

A brain stimulation technique that is used to treat tough cases of depression could be considerably improved with a new headpiece designed by Univ. of Michigan engineers. Computer simulations showed that the headpiece—a square array of 64 circular metallic coils—could one day help researchers and doctors hit finer targets in the brain that are twice as deep as they can reach today, and without causing pain.

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