Using Simulated Environments to Speed Development of New Nanowire Technology

Materials Studio

New findings on extremely thin nanowires can provide a basis for the development of novel materials with a wide range of useful applications. Image Credit: Flickr user Kunal Mukherjee

Researchers at Stanford University recently announced that they had developed the thinnest nanowires yet—only three atoms wide. These wires consist of a semiconductor chalcogenide core, comprised from a mix of copper and sulfur atoms and surrounded by a cage-like outer shell of diamondoids.1 They have unique properties compared to bulk materials, and the synthesis process is relatively fast and simple, since the nanowires are able to self-assemble. The research group that developed this technology expects that it can be used as a basis for a wide range of materials with useful applications.2  As scientists begin to build on their findings to develop a suite of innovative nanowire-based materials, they should consider using modern computer simulations and modeling software applications to aid their efforts and bring new products to market faster.

Expanding on Recent Nanowire Research

After reporting their recent breakthrough on nanowire technology, the Stanford scientists indicated that the next step would be to test out different ingredients and experimental conditions in order to discover nanowire properties and incorporate them into new applications. Researchers in the field can begin by generating computer models for several different types of experiments:

  • Examining different elements

In the past, nanowires based on different types of molecules have demonstrated different general properties. For instance, cadmium-based wires have shown an ability to capture and conduct solar electric and pressure-generated (piezoelectric) energy, so they may have key applications in energy generation devices. Similarly, zinc nanowires have properties that may be useful in piezoelectric energy capture as well as the detection of hazardous chemical vapors.3 Using modeling software, scientists can identify properties and possible applications of nanowires with different foundational elements before they start to run physical experiments on these materials.

  • Testing properties in different environments

It can also be helpful to look at the behavior of novel nanowires under different experimental conditions through computer simulations, instead of spending time and funds creating those conditions in the lab. Not only will this enable scientists to discover how nanowire properties change in different settings, but it may also help them figure out whether certain types of nanowires have useful environmental applications. For example, when silver chloride-based nanowires are exposed to sunlight and organic molecules in polluted water, they can help break down the pollutants. Targeted computer simulations may be able to give scientists an idea of whether a nanowire has similarly relevant applications in real-world settings.

  • Adjusting alloy ratios

The core of many nanowires consists of a metal alloy, not just a single type of element. For example, iron-nickel nanowires can be used to create denser memory devices that provide racetrack memory. Scientists should focus on digitally testing different metal ratios within alloys in order to optimize the usefulness of a novel type of nanowire.

  • Testing the feasibility of possible applications

In 2010, another group of Stanford researchers developed a bacteria-killing water filter comprised of silver nanowires, carbon nanotubes and cotton.4 Once scientists have a clear idea of the properties of a new nanowire type, they may be able to make rough models of inventions like this one in silico, which can help determine whether it makes sense to start building and testing a prototype in the lab.

Breaking Down Barriers to Technological Innovation

There are a few reasons why today’s most revolutionary breakthroughs in technologies such as nanowires aren’t widely implemented. One is cost. Research and development expenses for certain technologies can be prohibitively high in comparison to other options on the market. Moving as much of the testing process to a simulated environment as possible could decrease these costs by cutting down on the amount of material and reagents the lab has to purchase to run physical tests.

In addition, modeling software can reduce the amount of time it takes to get new materials to the point where they are ready for commercialization. Simulations be run faster than physical tests, providing scientists with results more quickly and speeding along the process. Computational processes can be automated, reused and shared across research labs, so scientists within the research organization don’t waste time recreating the same protocols. As a result, products that utilize novel materials like nanowires can get to market on a shorter time scale than ever before.

BIOVIA Materials Studio is a modeling and simulation environment that materials scientists can use to explore a wide range of novel materials, including extremely thin nanowires. Contact us today to find out more about how this technology can improve research quality, cut costs and increase efficiency in your lab.

  1. “Hybrid metal-organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly,” December 26, 2016,
  2. “World’s Thinnest Electrical Wires Developed: Just Three Atoms Wide,” December 27, 2016,
  3. “Nanowires: Uses and Applications of Nanowires,” 2016,
  4. “High-speed uses electrified nanostructures to purify water at low cost,” September 1, 2010,