Atomistic-scale Simulations of Realistic, Complex, Reactive Materials: The ReaxFF Reactive Force Field and its Industrial and Academic Applications
This presentation will describe the current concepts of the ReaxFF method, the current status of the various ReaxFF codes, including parallel implementations and acceleration methods.
The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution.
Since its initial development for hydrocarbons in 2001, we have found that this concept is transferable to applications to elements all across the periodic table, including all first row elements, metals, ceramics and ionic materials. For all these elements and associated materials we have demonstrated that ReaxFF can accurately reproduce quantum mechanics-based structures, reaction energies and reaction barriers, enabling the method to predict reaction kinetics in complicated, multi-material environments at a relatively modest computational expense. At this moment, over 1000 publications including ReaxFF development of applications have appeared in open literature and the ReaxFF code – as implemented in LAMMPS, ADF, or in standalone-format – has been distributed around the world.
We will also present an overview of recent and past applications to complex materials, including the synthesis of carbon fibers and carbon nanotubes, applications to perovskite based ferroelectric materials, cold sintering of complex oxides and recent developments for expansion of ReaxFF for events that require explicit electrons (e-ReaxFF).
Webinar Sessions
Monday, March 28th: 12:00 PM PST (USA) 3:00 PM EST (USA) 21:00 CEST (EUROPE) Live Q&A Tuesday, March 29th: 07:00 AM PDT (USA) 10:00 AM EDT (USA) 15:00 BST (EUROPE) 16:00 CEST (EUROPE) 19:30 IST (INDIA) Wednesday, March 30th: 08:00 CEST (EUROPE) 11:30 IST (INDIA) 14:00 CST (CHINA) 15:00 JST (JAPAN)
*Registrations will also include a link to the recording and slides after the live Q&A session ends.
Professor Adri van Duin
Professor Adri van Duin is a Professor in Mechanical and Nuclear Engineering, the Director of Material Computation Center at Pennsylvania State University, and the CTO of the company RxFF Consulting. Prof. van Duin earned his PhD degree from Delft University of Technology, later joined Newcastle University and developed the ReaxFF forcefield in collaboration with Prof. Bill Goddard’s group at Caltech. Prof. van Duin is the originator and main developer of the ReaxFF Reactive Force Field method - has authored over 325 ReaxFF-related publications. ReaxFF has been used by 1000s of university and industrial research groups worldwide.