Nanotechnology Now

Our NanoNews Digest Sponsors
Heifer International

Wikipedia Affiliate Button

Home > Press > Characterizing the forces that hold everything together: UMass Amherst physicists offer new open source calculations for molecular interactions

UMass Amherst physicists, with others, provide a new software tool and database to help materials designers with the difficult calculations needed to predict the magnitude of van der Waals interactions between anisotropic or directionally dependent bodies such as those illustrated, with long-range torques. Though small, these forces are dominant on the nanoscale.
CREDIT: UMass Amherst
UMass Amherst physicists, with others, provide a new software tool and database to help materials designers with the difficult calculations needed to predict the magnitude of van der Waals interactions between anisotropic or directionally dependent bodies such as those illustrated, with long-range torques. Though small, these forces are dominant on the nanoscale.

CREDIT: UMass Amherst

Abstract:
As electronic, medical and molecular-level biological devices grow smaller and smaller, approaching the nanometer scale, the chemical engineers and materials scientists devising them often struggle to predict the magnitude of molecular interactions on that scale and whether new combinations of materials will assemble and function as designed.

Characterizing the forces that hold everything together: UMass Amherst physicists offer new open source calculations for molecular interactions

Amherst. MA | Posted on September 23rd, 2015

This is because the physics of interactions at these scales is difficult, say physicists at the University of Massachusetts Amherst, who with colleagues elsewhere this week unveil a project known as Gecko Hamaker, a new computational and modeling software tool plus an open science database to aid those who design nano-scale materials.

In the cover story in today's issue of Langmuir, Adrian Parsegian, Gluckstern Chair in physics, physics doctoral student Jaime Hopkins and adjunct professor Rudolf Podgornik on the UMass Amherst team report calculations of van der Waals interactions between DNA, carbon nanotubes, proteins and various inorganic materials, with colleagues at Case Western Reserve University and the University of Missouri who make up the Gecko-Hamaker project team.

To oversimplify, van der Waals forces are the intermolecular attractions between atoms, molecules, surfaces, that control interactions at the molecular level. The Gecko Hamaker project makes available to its online users a large variety of calculations for nanometer-level interactions that help to predict molecular organization and evaluate whether new combinations of materials will actually stick together and work.

In this work supported by the U.S. Department of Energy, Parsegian and colleagues say their open-science software opens a whole range of insights into nano-scale interactions that materials scientists haven't been able to access before.

Parsegian explains, "Van der Waals forces are small, but dominant on the nanoscale. We have created a bridge between deep physics and the world of new materials. All miniaturization, all micro- and nano-designs are governed by these forces and interactions, as is behavior of biological macromolecules such as proteins and lipid membranes. These relationships define the stability of materials."

He adds, "People can try putting all kinds of new materials together. This new database and our calculations are going to be important to many different kinds of scientists interested in colloids, biomolecular engineering, those assembling molecular aggregates and working with virus-like nanoparticles, and to people working with membrane stability and stacking. It will be helpful in a broad range of other applications."

Podgornik adds, "They need to know whether different molecules will stick together or not. It's a complicated problem, so they try various tricks and different approaches." One important contribution of Gecko Hamaker is that it includes experimental observations seemingly unrelated to the problem of interactions that help to evaluate the magnitude of van der Waals forces.

Podgornik explains, "Our work is fundamentally different from other approaches, as we don't talk only about forces but also about torques. Our methodology allows us to address orientation, which is more difficult than simply describing van der Waals forces, because you have to add a lot more details to the calculations. It takes much more effort on the fundamental level to add in the orientational degrees of freedom."

He points out that their methods also allow Gecko Hamaker to address non-isotropic, or non-spherical and other complex molecular shapes. "Many molecules don't look like spheres, they look like rods. Certainly in that case, knowing only the forces isn't enough. You must calculate how torque works on orientation. We bring the deeper theory and microscopic understanding to the problem. Van der Waals interactions are known in simple cases, but we've taken on the most difficult ones."

Hopkins, the doctoral student, notes that as an open-science product, Gecko Hamaker's calculations and data are transparent to users, and user feedback improves its quality and ease of use, while also verifying the reproducibility of the science.

####

For more information, please click here

Contacts:
Janet Lathrop

413-545-0444

Copyright © University of Massachusetts at Amherst

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

The lightest shielding material in the world: Protection against electromagnetic interference July 3rd, 2020

Spintronics: Faster data processing through ultrashort electric pulses July 3rd, 2020

A path to new nanofluidic devices applying spintronics technology: Substantial increase in the energy conversion efficiency of hydrodynamic power generation via spin currents July 3rd, 2020

Towards lasers powerful enough to investigate a new kind of physics: An international team of researchers has demonstrated an innovative technique for increasing the intensity of lasers July 3rd, 2020

Crystal structure discovered almost 200 years ago could hold key to solar cell revolution July 3rd, 2020

Physics

Towards lasers powerful enough to investigate a new kind of physics: An international team of researchers has demonstrated an innovative technique for increasing the intensity of lasers July 3rd, 2020

The nature of nuclear forces imprinted in photons June 30th, 2020

Two quantum cheshire cats exchange grins June 19th, 2020

Chemistry

Fluorocarbon bonds are no match for light-powered nanocatalyst: Rice U. lab unveils catalyst that can break problematic C-F bonds June 22nd, 2020

First measurement of electron energy distributions, could enable sustainable energy technologies June 5th, 2020

Software

Oxford Instruments Asylum Research Jupiter XR Large-Sample AFM Now Includes New Ergo Software Interface for Even Greater Productivity June 18th, 2020

Oxford Instruments Asylum Research Announces New “Relate” Software for Correlative Imaging with Atomic Force Microscopy and Electron Microscopy June 12th, 2020

Oxford Instruments and Digital Surf announce the launch of Relate software: For qualitative and quantitative data correlation between electron microscope spectrometry (EDS, EBSD and electron images) and atomic force microscopy June 4th, 2020

Molecular Nanotechnology

DNA origami to scale-up molecular motors June 13th, 2019

Big energy savings for tiny machines May 24th, 2019

2D gold quantum dots are atomically tunable with nanotubes April 11th, 2019

The feature size and functional range of molecular electronic devices: Monitoring the transition from tunneling leakage current to molecular tunneling December 16th, 2018

Nanotubes/Buckyballs/Fullerenes/Nanorods

Flexible material shows potential for use in fabrics to heat, cool July 3rd, 2020

Prodigiosin-based solution has selective activity against cancer cells: A new nanoformulation was described by Kazan University's Bionanotechnology Lab in Frontiers in Bioengineering and Biotechnology June 12th, 2020

Exotic nanotubes move in less-mysterious ways: Rice scientists, engineers show boron nitride’s promise for composites, biomedical applications June 2nd, 2020

Oil & gas and automotive sectors will benefit from durable polymers with graphene nanotubes May 14th, 2020

Discoveries

The lightest shielding material in the world: Protection against electromagnetic interference July 3rd, 2020

Spintronics: Faster data processing through ultrashort electric pulses July 3rd, 2020

A path to new nanofluidic devices applying spintronics technology: Substantial increase in the energy conversion efficiency of hydrodynamic power generation via spin currents July 3rd, 2020

Towards lasers powerful enough to investigate a new kind of physics: An international team of researchers has demonstrated an innovative technique for increasing the intensity of lasers July 3rd, 2020

Materials/Metamaterials

Cellulose for manufacturing advanced materials: A review of the scientific literature made at the University of the Basque Country (UPV/EHU) highlights the potential of hybrid materials based on cellulose nanocrystals June 26th, 2020

Macroscopic quantum interference in an ultra-pure metal June 26th, 2020

Process for 'two-faced' nanomaterials may aid energy, information tech June 26th, 2020

Researchers discover new boron-lanthanide nanostructure June 25th, 2020

Announcements

Towards lasers powerful enough to investigate a new kind of physics: An international team of researchers has demonstrated an innovative technique for increasing the intensity of lasers July 3rd, 2020

Crystal structure discovered almost 200 years ago could hold key to solar cell revolution July 3rd, 2020

Flexible material shows potential for use in fabrics to heat, cool July 3rd, 2020

Carbon-loving materials designed to reduce industrial emissions July 3rd, 2020

Interviews/Book Reviews/Essays/Reports/Podcasts/Journals/White papers/Posters

A path to new nanofluidic devices applying spintronics technology: Substantial increase in the energy conversion efficiency of hydrodynamic power generation via spin currents July 3rd, 2020

Towards lasers powerful enough to investigate a new kind of physics: An international team of researchers has demonstrated an innovative technique for increasing the intensity of lasers July 3rd, 2020

Crystal structure discovered almost 200 years ago could hold key to solar cell revolution July 3rd, 2020

Flexible material shows potential for use in fabrics to heat, cool July 3rd, 2020

Research partnerships

Cellulose for manufacturing advanced materials: A review of the scientific literature made at the University of the Basque Country (UPV/EHU) highlights the potential of hybrid materials based on cellulose nanocrystals June 26th, 2020

Argonne researchers create active material out of microscopic spinning particles May 29th, 2020

Surrey reveals its implantable biosensor that operates without batteries May 22nd, 2020

Scientists use light to accelerate supercurrents, access forbidden light, quantum world May 21st, 2020

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




  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More











ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project