Dr. Justin Watson, Dr. Jonathan Mathews
Fringe3D is a perl script (and more recently a FORTRAN program) that atomistic structure from a High-Resolution Transmission Electron Microscopy (HRTEM) lattice fringe micrograph (coal, char, coke, soot, etc.) image analysis data and a means of producing a distribution of structural features (molecules, stacks, pores, ash, etc.) for use in Vol3D. Vol3D is also a perl script that accommodates a user defined volume construction of a distribution of stacks (or pores/ash) and molecules while retaining the orientation of the components. Basically, this software package is used to rapidly create large-scale atomistic structures of carbonaceous-rich structures such as coal, char, coke, and ordered or partially ordered carbon structures. For more information see the Fringe3D and Vol3D software page : http://www.ems.psu.edu/~mathews/software.html
Publications:
- Huang, Yang, Cannon, F. S., Gou, J., Watson, J. K., Mathews, J. P., “Atomistic Modeling insight into the Structure of Lignite-Based Activated Carbon, and Behavior of Benzene Sorption”, RSC Advances 2016, 6, 56623-37
- Wang, Chang’an, Watson, J. K., Louw, E., Mathews, J. P., “A Construction Strategy for Atomistic Models of Coal Chars Capturing Stacking Diversity and Pore Size Distribution”, Energy & Fuels, 2015 DOI: 10.1021/acs.energyfuels.5b00816
- Huang, Y., Cannon, F.S., Watson, J.K., Reznik, B., Mathews, J.P., “Activated Carbon Efficient Atomistic Model Construction that Depicts Experimentally-Determined Characteristics”, Carbon, doi: 10.1016/j.carbon.2014.11.012
- Alvarez, Y. E., Moreno, B.M., Klein, M. T., Watson, J.K., Castro-Marcano, F., Mathews, J. P., “A Novel Simplification Approach for Large-Scale Structural Models of Coal: 3D Molecules to 2D Lattices. 3. Reactive Lattice Simulations”, Energy & Fuels, 2013, 27, 2915-2922
- Alvarez, Y. E., Watson, J. K., Mathews, J. P., “A Novel Simplification Approach for Large-Scale Structural Models of Coal: 3D Molecules to 2D Lattices. 1. Lattice Creation”, Energy & Fuels 2012, 26, 4938-45
- Alvarez, Y. E., Watson, J. K., Pou, J. O., Mathews, J. P., “A Novel Simplification Approach for Large-Scale Structural Models of Coal: 3D Molecules to 2D Lattices. 2. Visualization Capabilities”, Energy & Fuels 2012, 26, 4946-52
- Pou, J., Alvarez, Y. E., Watson, J. K., Pisupati, S., Mathews, J. P., “Co-primary thermolysis molecular modeling simulation of lignin and subbituminous coal via a reactive coarse-grained simplification”, Journal of Analytical and Applied Pyrolysis, 2012, 95, 101-11
- Castro-Marcano, F., Winans, R. E., Chupas, P., Chapman, K., Calo, J. M., Watson, J. K., Mathews, J. P., “Fine Structure Evaluation of the Pair Distribution Function with Molecular Models of the Argonne Premium Coals”, Energy Fuels 2012, 26,4336-45
- Fernandez-Also, V., Watson, J. K., Vander Wal, R., Mathews, J. P., “Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D” , Combustion & Flame, (2011) , 158, (9), pp. 1807-13
For more information see: Dr. Jonathan Mathews Coal Research Page.