DEVELOPMENT OF A REACTIVE COARSE-GRAINING APPROACH FOR THE UTILITY ENHANCEMENT OF COMPLEX LARGE-SCALE MOLECULAR MODELS OF COAL

Open Access
Author:
Alvarez Rojas, Yesica E.
Graduate Program:
Energy and Mineral Engineering
Degree:
Master of Science
Document Type:
Master Thesis
Date of Defense:
February 11, 2011
Committee Members:
  • Jonathan P Mathews, Thesis Advisor
Keywords:
  • pyrolysis
  • simplification
  • coarse-graining
  • molecular modeling
  • lattice
  • coal
  • large scale
  • biomass
Abstract:
The utility of large-scale structural models of coal is currently limited by their scale (>20,000 atoms) and complexity. Moreover, conventional coarse-graining methods are not effective in reducing widely heterogeneous systems such as coal. General lattices have been used in the past to represent the macromolecular structure of coal and to describe thermal network decomposition through inexpensive statistical approaches. Linking complex models to system-derived lattices could continue to enable paths for exploring the reactive behavior of coal and similar carbonaceous systems. This work focuses on the development of a novel computational tool that performs systematic simplifications of complex 3D structural models into corresponding 2D lattice representations, via pattern recognition and graph theory. While the view is simplistic, the coarse-graining process is able to retain all the structural and chemical information of the reduced units, facilitating the access of chemical information for visualization and simulation. The approach was demonstrated on several large-scale models of coal and showed a significant reduction of scale and powerful visualization capabilities of the models’ properties. More importantly, these system-derived 2D lattices are molecular models, offering new capabilities for the exploration of complex materials such as coal and biomass and their conversion processes.