Gaurav Arya: Modeling Soft Matter with Hard Calculations

Gaurav Arya will join the Department of Mechanical Engineering and Materials Science at Duke University beginning July 1, 2017. With expertise in modeling the motion and interactions of atoms and molecules, Arya seeks to predict macroscopic properties of “soft matter” for applications ranging from solar energy to cancer diagnosis and treatment.

Soft matter describes much of the world that people interact with on a daily basis, encompassing most everything that isn’t rigid and hard like metals or crystals. Rubber and skin, cells and DNA, and plastics and gels all fit the definition.

At the molecular scale, soft matter describes atoms and molecules that have at least a little bit of freedom to move around relative to one another—this is precisely what makes soft matter soft. Exactly how they move and interact depends on a number of variables such as the types of atoms involved, what sorts of molecular bonds they share, the temperature of the system and much more.

“The common thread connecting all of my research is that these soft materials are difficult to study experimentally because you can’t see molecular movement and interactions at that scale,” said Arya, who joins Duke from the University of California – San Diego. “But the systems are so complex that they are also difficult to model computationally. My laboratory works to get around these hurdles to predict how molecular interactions dictate how a material behaves on the macroscopic level.”

Arya earned his bachelor’s degree in chemical engineering from the Indian Institute of Technology – Bombay before completing his PhD in the same field at the University of Notre Dame in 2003. He then held postdoctoral research and assistant research scientist positions at Princeton University and New York University, respectively, before joining the faculty of UC-San Diego in 2007.

Throughout his career, Arya’s research has had many potential applications, each of which he plans to pursue while at Duke.

In one line of research, Arya is studying nanoscale devices made entirely from genetic material by folding DNA in a manner similar to how one folds a piece of paper in traditional Japanese origami. Requiring exquisite precision and complexity, structures assembled in this way are typically mechanically rigid. Arya, however, is working toward designing structures that are more dynamic and compliant with the ultimate aim of creating mechanically functional nanodevices that could have applications in drug delivery, robotics, sensing, manufacturing and energy.

In the biological realm, Arya is trying to understand the structure of how DNA is packaged. Life’s genetic code is wrapped around proteins called histones and bundled tightly, but is still mobile. Genes are constantly being unpackaged and repackaged when becoming active or shut off during the infinitely complex routine of life. Better understanding of how this process works could lead to new genetic drugs or therapies, or could help spot cancerous aberrations much earlier than is currently possible.

Also relevant to biology and medicine, Arya is trying to unravel the molecular mechanism by which viruses package DNA into their capsids. DNA packaging is carried out by some of the most powerful molecular motors known to mankind—100 time more powerful than the motor proteins found in muscles. By studying these fascinating motors, Arya hopes to provide insights into combating viral infection and devising synthetic mimics of these motors that would be useful in nanotechnology.

Last but not least, Arya is using simulations to devise strategies for fabricating coatings made out of polymers carrying silver nanocubes within to harness solar energy. When silver nanocubes are precisely aligned near each other, they create structures that resonate with certain frequencies of light. By tailoring the properties of the polymer, Arya is dictating the placement of tens of thousands of nanocubes to create electromagnetic hotspots to focus the sun’s energy.

“All of these topics have strong collaborations with experimental researchers. I love to work with them because we’re addressing real problems and finding real solutions that are useful for mankind,” said Arya. “That’s a big reason why I’m moving to Duke, because it offers tremendous opportunities to work with fantastic experimentalists.”

“We are very excited to add Gaurav to our faculty,” said Ken Gall, professor and chair of the department of mechanical engineering and materials science. “Gaurav is an outstanding scientist and is a great fit with the MEMS Department and Duke materials effort.  His work in computational modeling of soft materials at multiple length scales fills a gap at Duke and compliments our top faculty in experimental soft materials and computational hard materials.”

More broadly across campus, Arya mentions Duke’s strengths in materials science, energy research, large-scale computing, continuum and quantum mechanics, and machine learning as reasons he was attracted to the university. He’s also looking forward to working with Duke’s students.

Arya hopes to introduce classes both at the undergraduate and graduate level that focus on how properties of materials are fundamentally linked to how their molecules interact and move. He also plans to continue his legacy of getting undergraduates involved in research.

“I’ve had more than 30 undergraduate students working in my research teams in the past several years,” said Arya. “I’m really looking forward to Duke because I know that it has fabulous undergraduate students and I would love to work with them and help them succeed and achieve their dreams.”