RxFF Consulting’s Chemical Simulations Fill Demand in Materials Development Industry

March 9, 2021

Dr. Adri van Duin and his wife, Dr. Diana van Duin started RxFF Consulting in 2013, but the roots of the company stretch back many years earlier. Adri, who also heads the van Duin Group at Penn State, which focuses on the development and application of reactive force field methods, is the main developer of the ReaxFF method, which spurred the duo to found their business.

“Our company grew out of a particular simulation technique that I developed during my appointments with various universities,” explained Adri. “The ReaxFF, or reactive force field, method allows us to perform simulations on complex materials and molecules, including chemical reactions.”

In chemistry, force fields describe the interactions and bonds between atoms. In a reactive force field, the strength of molecular bonds can be modified depending on the environment, allowing different reactions to take place in a simulation. Initially developed for hydrocarbons, the ReaxFF method has been expanded for use on a range of materials. Today, it's an application for everything from metals to ceramics to ionic materials spanning the periodic table.

“Essentially, we do chemistry on the computer,” explained Diana. “What Adri did when he created the ReaxFF method built the framework in which we can [conduct] the chemical simulations. But for each material or for each reaction, you need a particular set of parameters, which is like a piece of software that goes into the larger software.”

“Working with [Penn State’s Small Business Development Center] helped us in getting set up,” Diana says. “Also, Penn State has been very understanding about what we wanted to accomplish. All we had to do was discuss what we were planning, and we’ve gotten tremendous support from them as well.”

As the ReaxFF method became popular, the van Duins received a significant amount of interest, with requests coming in for the duo to develop those necessary parameters. They quickly realized that it could be the basis of a new company and, in 2013, RxFF Consulting was born.

Thankfully, their location in Happy Valley made getting started easier. Both credit the supportive community in helping them launch their business.

“Working with [Penn State’s Small Business Development Center] helped us in getting set up,” Diana says. “Also, Penn State has been very understanding about what we wanted to accomplish. All we had to do was discuss what we were planning, and we’ve gotten tremendous support from them as well.”

Today, RxFF Consulting, Inc., is thriving, with a customer base made of a mix of industry, government and academia. Many of the industrial customers are in the materials development community and appreciate how discreet the company is.

As Adri explains, “We’ve found that many of our customers want to work with a company that’s discreet, allowing them to own the parameter set that we develop. Although we don’t mind being part of publications and publishing papers, that’s not our main drive. If a company wants a tailor-made set of parameters that they want to keep for themselves, we can provide that for them.”

The method, coupled with the parameters provided by RxFF Consulting, enables users to gain a better understanding of material properties, unraveling the mysteries of how different materials behave on an atomic level for better engineering and design. That provides a considerable advantage, particularly when it’s necessary to optimize properties and performance.

Although we don’t mind being part of publications and publishing papers, that’s not our main drive. If a company wants a tailor-made set of parameters that they want to keep for themselves, we can provide that for them.”

As Adri explains, “This method allows users to perform relatively large-scale simulations on materials and material interfaces. That gives users the information and insight needed to describe the real complexity of those materials in a way that is relevant from an experimental and industrial material design perspective.”

RxFF_Consulting, LLC is based in State College. Adri Van Duin, CTO of RxFF_Consulting, Inc. is a Professor of Mechanical Engineering and Chemical Engineering, as well as Director of the Materials Computation Center at Penn State University. His wife Diana, who is the company’s CEO, has her Ph.D. in Chemistry from Dartmouth. She specializes in nanotechnology, nanotoxicity, catalysis and force field parameter development. To learn more or to contact the company, visit https://www.rxffconsulting.com/.

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