ReaxFF is a powerful computational tool for exploring, developing and optimizing material properties at the atomistic scale.
ReaxFF provides a computationally efficient alternative for simulations often used in the principles of quantum mechanics – which are highly accurate, but also highly computationally intensive. The framework of ReaxFF allows for more practical simulations of the molecular dynamics found in chemically reactive materials and molecules. Equipped with this knowledge, researchers can better understand the materials they are studying on the nanoscale and ultimately optimize their use.
The ReaxFF method has provided insights into many fields, including combustion, materials and biomaterials, polymers, batteries and fuel cells. Van Duin is currently pursuing a project using ReaxFF centered on additive manufacturing, commonly referred to as 3D printing.
In that project, van Duin used ReaxFF to study and optimize the interactions between chromium-oxide nanoparticles and a type of binding solution, essentially the “glue” holding the nanoparticles together. By digging into these interactions on the nanoscale, the researchers hope to ultimately build stronger 3D-printed components.
“I greatly appreciate this distinction and I want to particularly thank my current and past group members for their contributions to my group’s research,” he said.
He earned his doctorandus, a degree comparable to a bachelor’s degree, at the University of Amsterdam and a doctorate at the Delft University of Technology in the Netherlands. He also holds courtesy appointments in chemical engineering, materials science and engineering, engineering science and mechanics and chemistry. Van Duin was also recently named an editor of Carbon, an international peer-reviewed journal.
“These accomplishments are well-deserved distinctions for Dr. van Duin,” said Karen Thole, distinguished professor and mechanical engineering department head. “His work and that of his students is widely recognized and has made significant impacts in the field.”