Researchers around the world find great value in the ReaxFF reactive force field

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UNIVERSITY PARK, Pennsylvania. More than 1,600 researchers in six of the seven continents of the world have asked parameters for a ReaxFF reactive force field developed by a Penn State researcher and used as a valuable research tool in fields as diverse as biomaterials, polymers, batteries and 3D printing.

While many may think of a force field as an invisible barrier made of energy in science fiction, in this case a The force field is a set of parameters and equations used to calculate the forces between atoms and molecules. ReaxFF is a bond order based force field method and is a powerful computational tool that allows reactive simulations on complex materials such as 2D materials one atom thick.

The ReaxFF method was invented by Adri van duin, Penn State Distinguished Professor of Mechanicphysical engineering, while working at the University of Newcastle upon Tyne (UK) and in Bill Goddard’s group at the California Institute of Technology.

“They are used for so-called molecular dynamics simulations, which basically means that we can follow what the movement of atoms is. do as a function of time, ”said van Duin. “But one thing that is unique about them is that you can make and break chemical bonds during these simulations.”

Through ReaxFF, researchers can gain in-depth knowledge down to the nanoscale of the material they are studying, allowing them to optimize these materials and develop new material concepts. It is profitable and more efficient than quantum mechanics, which is more precise and more transferable but much more computationally intensive.

We have a very good set of parameters for many types of water-based chemistry and this is clearly something that comes up in many different applications, ”said van Duin.

An interesting aspect is how we can connect ReaxFF to other simulation methods, ”said van Duin. “For example, recently I worked with Yuan Xuan, associate professor of mechanical engineering, who performs numerical fluid dynamics simulations. Using ReaxFF, he can give his group information about the dynamics of reactions in real time. that they can integrate into his research tools, and he can then really simulate a whole reactor. WWe can give it the constraints it needs to actually simulate the real conditions of the fuel reactor.

Parameters can even be used in biological type applications, such as biopolymer materials, natural polymers produced by living cells, such as cellulose, starch and proteins.

“The The ReaxFF method is particularly suitable for people who want to simulate how biopolymers interact with inorganic surfaces, ”said van Duin. “These are very handy for them because they handle this interface quite well. ”

Like more and more people, both nationally and internationally, used the settings, the researchers adjust the ReaxFF settings for their own use.

I discovered groups all over the world that actually independently developed force field parameters and started their own kind of application domains, ”said van Duin. “So right now there are often in a given week probably five to 10 publications associated with these particular methods. Even though I try to stay on top of this literature, I find it hard to keep track of what everyone else is doing with ReaxFF these days.

TThe interested pipe can acquire the parameters of the ReaxFF by sending an email to the van Duin group to request it.

“Usually it can be a bit of an email exchange where we chat, okay, what exactly do we want to simulate? Van Duin said. “And I tell them, these settings can be useful, or maybe even something that is exactly what they need, or something that can come close to what they need. In the latter case, we tell them to try the simulations, not to do anything on a large scale just yet, but to test it and see if you see the right things, if it looks promising, you can scale it up.

Sometimes van Duin will receive a request for a reactive force field that it cannot provide. If the scale of demand is scalable, van Duin said he sees an opportunity.

“This maybe an opportunity that led to projects in my group, maybe the graduate students in my group can work with them to build a force field, ”said van Duin.

While the more than 1,600 requests for The ReaxFF settings are certainly impressive, van Duin is exploring ways to expand access for even more requests. As a researcher at the Materials Research Institute’s Two-Dimensional Crystal Consortium (2DCC), he is exploring ways to integrate 2DCC resources to meet demands.

“We want to see if we can somehow improve the user experience by connecting it to the 2DCC extension program, especially for demand related to 2D hardware, ”said van Duin. “We can make this whole concept more user-friendly and also, in fact, have an automatic way that when people say, ‘the set of parameters that I need doesn’t exist’ and then it becomes an active project of my group.

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