Nanotechnology Now

Our NanoNews Digest Sponsors





Heifer International

Wikipedia Affiliate Button


android tablet pc

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

Iran to Hold 3rd Int'l Engineering Materials, Metallurgy Conference October 25th, 2014

Haydale Secures Exclusive Development and Supply Agreement with Tantec A/S: New reactors to be built and commissioned by Tantec A/S represent another step forward towards the commercialisation of graphene October 24th, 2014

QuantumWise guides the semiconductor industry towards the atomic scale October 24th, 2014

SUNY Polytechnic Institute Invites the Public to Attend its Popular Statewide 'NANOvember' Series of Outreach and Educational Events October 23rd, 2014

Strengthening thin-film bonds with ultrafast data collection October 23rd, 2014

Chemistry

Iranian, Malaysian Scientists Study Nanophotocatalysts for Water Purification October 23rd, 2014

Could I squeeze by you? Ames Laboratory scientists model molecular movement within narrow channels of mesoporous nanoparticles October 21st, 2014

Physics

Solid nanoparticles can deform like a liquid: Unexpected finding shows tiny particles keep their internal crystal structure while flexing like droplets October 12th, 2014

Unconventional photoconduction in an atomically thin semiconductor: New mechanism of photoconduction could lead to next-generation excitonic devices October 9th, 2014

Nanoparticles Break the Symmetry of Light October 6th, 2014

Quantum environmentalism: Putting a qubit's surroundings to good use October 2nd, 2014

Possible Futures

Imaging electric charge propagating along microbial nanowires October 20th, 2014

Superconducting circuits, simplified: New circuit design could unlock the power of experimental superconducting computer chips October 18th, 2014

Nanocoatings Market By Product Is Expected To Reach USD 8.17 Billion By 2020: Grand View Research, Inc. October 15th, 2014

Perpetuus Carbon Group Receives Independent Verification of its Production Capacity for Graphenes at 140 Tonnes per Annum: Perpetuus Becomes the First Manufacturer in the Sector to Allow Third Party Audit October 7th, 2014

Nanoelectronics

NIST offers electronics industry 2 ways to snoop on self-organizing molecules October 22nd, 2014

Materials for the next generation of electronics and photovoltaics: MacArthur Fellow develops new uses for carbon nanotubes October 21st, 2014

Crystallizing the DNA nanotechnology dream: Scientists have designed the first large DNA crystals with precisely prescribed depths and complex 3D features, which could create revolutionary nanodevices October 20th, 2014

Imaging electric charge propagating along microbial nanowires October 20th, 2014

Materials/Metamaterials

Iran to Hold 3rd Int'l Engineering Materials, Metallurgy Conference October 25th, 2014

Researchers patent a nanofluid that improves heat conductivity October 22nd, 2014

Materials for the next generation of electronics and photovoltaics: MacArthur Fellow develops new uses for carbon nanotubes October 21st, 2014

Super stable garnet ceramics may be ideal for high-energy lithium batteries October 21st, 2014

Announcements

Iran to Hold 3rd Int'l Engineering Materials, Metallurgy Conference October 25th, 2014

Haydale Secures Exclusive Development and Supply Agreement with Tantec A/S: New reactors to be built and commissioned by Tantec A/S represent another step forward towards the commercialisation of graphene October 24th, 2014

QuantumWise guides the semiconductor industry towards the atomic scale October 24th, 2014

Strengthening thin-film bonds with ultrafast data collection October 23rd, 2014

Tools

Haydale Secures Exclusive Development and Supply Agreement with Tantec A/S: New reactors to be built and commissioned by Tantec A/S represent another step forward towards the commercialisation of graphene October 24th, 2014

National Synchrotron Light Source II Achieves 'First Light' October 23rd, 2014

Advancing thin film research with nanostructured AZO: Innovnano’s unique and cost-effective AZO sputtering targets for the production of transparent conducting oxides October 23rd, 2014

NIST offers electronics industry 2 ways to snoop on self-organizing molecules October 22nd, 2014

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







© Copyright 1999-2014 7th Wave, Inc. All Rights Reserved PRIVACY POLICY :: CONTACT US :: STATS :: SITE MAP :: ADVERTISE