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First-principles molecular dynamics for more than 30,000 atoms

Foresight Update 28.06—June 12, 2015
ISSN 1078-9731

Nanotech News

Discuss these news stories at http://foresight.org/nanodot.

In this issue:

Computational nanotechnology reveals complex interactions in double-walled carbon nanotubes

Last week we cited research reporting an efficient method to remove metallic single-walled carbon nanotubes from semiconducting single-walled carbon nanotubes, among other purposes, to facilitate studies of thin film transistors. Other researchers at Rice University have recently shown by extensive theoretical studies that it may be possible to tune double-walled carbon nanotubes for specific electronic properties, including those important for nanotube transistors. …

Computational nanotechnology to benefit from expanded first-principles molecular dynamics

… [Studies of the feasibility of atomically precise manufacturing] have relied heavily on computational chemistry based on first-principles calculations. They have been limited by the fact that, even with substantial increases in available computer power over the past decade, it is difficult to study systems of more than a few hundred atoms. Foresight President Paul Melnyk sends this news that limitation may be disappearing soon. …

Arrays of pure semiconducting carbon nanotubes for nanoelectronics

Carbon nanotubes (CNT) have been widely known for more than 25 years, but a major impediment to their use in nanoscale electric circuits has always been the fact that they are prepared as mixtures of CNT differing somewhat is structure but with very different electrical properties. A major advance in purification made by researchers at the University of Illinois at Urbana-Champaign may be the crucial advance that will lead to widespread use of CNT in electronic devices. …

Dynamic nanomachines for DNA nanotechnology inspired by proteins

Several of our most recent posts on DNA origami and structural DNA nanotechnology have cited research aimed at creating more mechanically dynamic structures … . Another approach to using DNA origami to make nanomachines with moving parts has been published by a German research group inspired by how proteins function by forming and reconfiguring relatively weak bonds. …

Preserving protein function in DNA-protein nanostructures

… One of the recommendations made by the 2007 Productive Nanosystems Technology Roadmap (Executive Summary, p. xi) to support the development of MMCNs is to “Develop systematic methodologies for building MMCNs in which proteins bind specific functional components to specific sites on DNA structural frameworks.” Two months ago, while researching DNA nanoswitches developed by Wesley Wong’s research group to study molecular interactions, I noted on his lab’s publications page a major contribution to achieving this objective through addressing a practical problem that could occur when making DNA-protein nanostructures …

Single molecule pump concentrates small molecules

Among the classes of molecular machines that make life possible are the protein pumps that move ions and small molecules across membranes, from one compartment to another. These ions and molecules are driven uphill energetically, from low concentrations to high concentrations, forming systems that are high in energy and can perform work on their environments. Demonstration of this basic principle using a much smaller artificial molecular pump comes this month from the laboratory of Sir Fraser Stoddart …

Conference video: Microscopic Reversibility: The Organizing Principle for Molecular Machines

… The second speaker at the Molecular Machines and Non-Equilibrium Processes session, the winner of the 2011 Feynman Prize for Theoretical work, Dean Astumian, presented his prize-winning work “Microscopic Reversibility: The Organizing Principle for Molecular Machines” … He addressed how we should think about molecular machines, and in particular, molecular machines inspired by biology, which operate in water at slightly more than room temperature …

Conference video: Multi-Million Atom Simulations for Single Atom Transistor Structures

… The 8th speaker at the Atomic Scale Devices session was Gerhard Klimeck. His talk was titled “Multi-Million Atom Simulations for Single Atom Transistor Structures” … From an electrical engineer’s perspective, Prof. Klimeck began with the observation that over the years the number of transistors on a chip has increased exponentially to more than two billion transistors on a chip, but for the last six to eight year the clock speed has not increased beyond two gigahertz because the power consumption on the chip, about 100 watts per square centimeter, limits the clock speed. …

—Nanodot posts by James Lewis

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