The ReaxFF Method and Its Applications to Atomistic-scale Simulations of 2D-materials Growth and Interface Chemistry
The ReaxFF method (see Senftle et al. Nature Computational Materials 2016, 2, 15011 for a recent review) provides a highly transferable, computationally inexpensive method for simulating complex chemical reactions. This seminar will describe the concepts of the ReaxFF method and will provide an overview of its recent applications to 2D-materials - in particular focusing on recently published work on 2D-material interface chemistry (Yilmaz et al. Defect Creation on Two Dimensional MoS2 Structures by using Graphene Layer and Potato Stamp Concept - A ReaxFF molecular dynamics study. Journal of Physical Chemistry 2018, 122, 11911-11917 and Overbury et al. (2018) Complexity of Intercalation in an Active Layered Material: Destabilization of Urea by Titanium Carbide MXene. Journal of the American Chemical Society 2018, published online DOI: 10.1021/jacs.8b05913).
Dr. Adri van Duin, Professor of Mechanical Engineering and Chemical Engineering, Director of the Materials Computation Center, Penn State University
Date & Time
September 25, 2018
Millennium Science Complex, N-308A-B