Advancing The Creation And Use of Large-Scale Coal And Coal-Char Atomistic Representations
One of the challenges associated with the construction of large-scale atomistic representations of complex coal and coal-char structures is scale. While increased scale (number of atoms) has the benefits of better capturing the chemical and physical arrangement it is associated with additional challenge in capturing the structural diversity (molecular weight, and structural associations such as stacking height and width of crystallites). Also, for many char structures there is diversity in orientations over various scales and domains. For these complex structures the traditional construction approaches are computationally expensive, and limited in their ability to control or even determine the structural diversity. An improved approach is proposed based on image analysis of HRTEM lattice fringe images with direct reconstruction strategies for slice and 3D atomistic structures using Fringe3D and Vol3D in-house software. Creation of very large-structures (100,000 atoms) for this approach is measured in minuets to hours for a desktop computer and opens up new approaches to evaluate the relationships between structure, properties, and behaviors.
Dr. Jonathan Mathews is a coal scientist and an associate professor in Energy & Mineral Engineering Department at the Penn State. He holds a Ph.D. in Fuel Science from Penn State, and an Applied Chemistry Degree (Hons) from Nottingham-Trent. He examines the complex relationship between coal structure and behavior, often coupling experimental and molecular simulation approaches. His vision is to advance our coal understanding to the point where scientific progression can be made through computational simulation and advances in computation, software, and analytical techniques. He has published >40 peer-reviewed journal articles, over 50 conference papers and supervised 10 coal-related theses.