Nanotechnology Now

Our NanoNews Digest Sponsors





Heifer International

Wikipedia Affiliate Button


DHgate

Home > Press > Capturing Those In-Between Moments: NIST Solves Timing Problem in Molecular Modeling

Colorized simulation of what happens to 1100 carbon atoms in a ‘flat’ sheet of graphene about 20 microseconds after the central atom is moved slightly upwards. Darker violet colors indicate atoms that have dropped below their original position, whereas the lighter green colors show where atoms have risen.

Credit: V.K. Tewary/NIST
Colorized simulation of what happens to 1100 carbon atoms in a ‘flat’ sheet of graphene about 20 microseconds after the central atom is moved slightly upwards. Darker violet colors indicate atoms that have dropped below their original position, whereas the lighter green colors show where atoms have risen. Credit: V.K. Tewary/NIST

Abstract:
A theoretical physicist at the National Institute of Standards and Technology (NIST) has developed a method for calculating the motions and forces of thousands of atoms simultaneously over a wider range of time scales than previously possible. The method overcomes a longstanding timing gap in modeling nanometer-scale materials and many other physical, chemical and biological systems at atomic and molecular levels.

Capturing Those In-Between Moments: NIST Solves Timing Problem in Molecular Modeling

Boulder, CO | Posted on November 16th, 2009

The new mathematical technique* can significantly improve modeling of atomic-scale processes that unfold over time, such as vibrations in a crystal. Conventional molecular dynamics (MD) techniques can accurately model processes that occur in increments measured in picoseconds to femtoseconds (trillionths to quadrillionths of a second). Other techniques can be used over longer periods to model bulk materials but not at the molecular level. The new NIST technique can access these longer time scales—in the critical range from nanoseconds to microseconds (billionths to millionths of a second)—at the molecular level. Scientists can now measure and understand what happens at key points in time that were not previously accessible, and throughout the full spectrum of time scales of interest in MD, says developer Vinod Tewary.

Modeling of material properties and physical processes is a valuable aid and supplement to theoretical and experimental studies, in part because experiments are very difficult at the nanoscale. MD calculations are usually based on the physics of individual atoms or molecules. This traditional approach is limited not only by time scale, but also by system size. It cannot be extended to processes involving thousands of atoms or more because today's computers—even supercomputers—cannot handle the billions of time steps required, Tewary says. By contrast, his new method incorporates a "Green's function," a mathematical approach that can calculate the condition of a very large system over flexible time scales in a single step. Thus, it overcomes the system size problem as well as the timing gap.

Tewary illustrated the new technique on two problems. He showed how a pulse propagating through a string of atoms, initiated by moving the middle atom, could be modeled for just a few femtoseconds with conventional MD, whereas the NIST method works for several microseconds. Tewary also calculated how ripples propagate in 1,100 carbon atoms in a sheet of graphene over periods up to about 45 microseconds, a problem that could not be solved previously. Normally thought of as a static flat sheet, the atoms in graphene actually must undulate somehow to remain stable, and the new technique shows how these ripples propagate. (See accompanying image and movie **). Consisting entirely of carbon atoms, graphene is a recently discovered honeycomb crystal material that may be an outstanding conductor for wires and other components in nanoscale electronics.

The new NIST technique is expected to enable modeling of many other processes that occur at time scales of nano- to microseconds, such as formation and growth of defects, conduction of heat, diffusion and radiation damage in materials. The technique could improve results in many different fields, from modeling of new nanotechnologies in the design stage to simulating the radiation damage from a "dirty bomb" over time.

NIST researchers plan to write a software program encoding the new technique to make it available to other users.

* V.K. Tewary. Extending time scale in molecular dynamics simulations: propagation of ripples in graphene. Physical Review B, Vol. 80, No. 16.. Published online Oct. 22, 2009.

Click http://www.nist.gov/public_affairs/techbeat/prb_gpn_wav_3d.avi to see a video clip (6.5 MB AVI file) that shows how ripples propagate in a sheet of graphene after the central atom is moved slightly upwards. The clip is a slow-motion version of action that occurs over about 45 microseconds.


####

About NIST
Founded in 1901, NIST is a non-regulatory federal agency within the U.S. Department of Commerce. NIST's mission is to promote U.S. innovation and industrial competitiveness by advancing measurement science, standards, and technology in ways that enhance economic security and improve our quality of life.

For more information, please click here

Contacts:
Laura Ost

(301) 497-4880

Copyright © NIST

If you have a comment, please Contact us.

Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.

Bookmark:
Delicious Digg Newsvine Google Yahoo Reddit Magnoliacom Furl Facebook

Related News Press

News and information

Artificial leaf harnesses sunlight for efficient fuel production August 30th, 2015

Researchers use DNA 'clews' to shuttle CRISPR-Cas9 gene-editing tool into cells August 30th, 2015

Draw out of the predicted interatomic force August 30th, 2015

Iranian Scientists Use Artemisia Annua Plant to Produce Breast Cancer Drugs August 29th, 2015

Nanocatalysts improve processes for the petrochemical industry August 28th, 2015

Physics

Draw out of the predicted interatomic force August 30th, 2015

Chemistry

A new technique to make drugs more soluble August 28th, 2015

Nanocatalysts improve processes for the petrochemical industry August 28th, 2015

Researchers combine disciplines, computational programs to determine atomic structure August 26th, 2015

Possible Futures

Sediment dwelling creatures at risk from nanoparticles in common household products August 13th, 2015

Harris & Harris Group Reports Financial Statements as of June 30, 2015, and Announces a Stock Repurchase Program August 10th, 2015

Molecular trick alters rules of attraction for non-magnetic metals August 5th, 2015

Global Carbon Nanotubes Industry 2015: Acute Market Reports August 4th, 2015

Nanoelectronics

Nanotechnology that will impact the Security & Defense sectors to be discussed at NanoSD2015 conference August 25th, 2015

'Quantum dot' technology may help light the future August 19th, 2015

Surprising discoveries about 2-D molybdenum disulfide: Berkeley Lab researchers use award-winning campanile probe on promising semiconductor August 15th, 2015

Better together: Graphene-nanotube hybrid switches August 3rd, 2015

Materials/Metamaterials

Draw out of the predicted interatomic force August 30th, 2015

Nanocatalysts improve processes for the petrochemical industry August 28th, 2015

Successful boron-doping of graphene nanoribbon August 27th, 2015

Developing Component Scale Composites Using Nanocarbons August 26th, 2015

Announcements

Artificial leaf harnesses sunlight for efficient fuel production August 30th, 2015

Researchers use DNA 'clews' to shuttle CRISPR-Cas9 gene-editing tool into cells August 30th, 2015

Draw out of the predicted interatomic force August 30th, 2015

Iranian Scientists Use Artemisia Annua Plant to Produce Breast Cancer Drugs August 29th, 2015

Tools

Nanolab Technologies LEAPS Forward with High-Performance Analysis Services to the World: Nanolab Orders Advanced Local Electrode Atom Probe (LEAP®) Microscope from CAMECA Unit of AMETEK Materials Analysis Division August 27th, 2015

Nanometrics to Participate in the Citi 2015 Global Technology Conference August 26th, 2015

50 Years of Scanning Electron Microscopy from ZEISS: ZEISS celebrates the birth of the first commercial scanning electron microscope in 1965 August 26th, 2015

Announcing Oxford Instruments and School of Physics signing a Memorandum of Understanding August 26th, 2015

NanoNews-Digest
The latest news from around the world, FREE



  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoTech-Transfer
University Technology Transfer & Patents
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More











ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project







Car Brands
Buy website traffic