Co-primary thermolysis molecular modeling simulation of lignin and subbituminous coal via a reactive coarse-grained simplification

Josep O. Pou, Yesica E. Alvarez, Justin Kyle Watson, Jonathan P. Mathews, Sarma V. Pisupati

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


Co-pyrolysis of coal and biomass is one immediate approach to reduce net carbon dioxide emissions from heat and power generation. Interestingly there is often co-pyrolysis synergy, commonly enhancing tar and gas yields. To explore the synergy mechanisms requires the ability to predict yields and explore thermolysis of coal and biomass chemistry. The current state-of-knowledge allows individual yield predictions through mathematical modeling, and creation of large-scale molecular representations of lignin (as a biomass simplification) and coal. Yet there is no means of coupling these molecular representations and predicted yields. Here a reactive coarse-grained simulation is used to generate 2D lattice representations from complex large-scale subbituminous coal and generic hardwood lignin structural representations. The chemical percolation devolatilization (CPD) model was used to predict yields of chars and tars/gases during pyrolysis. Scripting within a molecular modeling environment generates the reactive 2D lattice in molecular modeling space and also simulates the primary thermolysis within the lattice to achieve the desired yields through a breaking of labile cross-links between "un-reactive" structural nodes. The approach is used to visualize the dynamic yield differentials between lignin and a subbituminous coal and to generate radical fragments that can be used to explore synergistic interactions. In this paper the coarse-graining and thermolysis processes are described.

Original languageEnglish (US)
Pages (from-to)101-111
Number of pages11
JournalJournal of Analytical and Applied Pyrolysis
StatePublished - Jan 1 2012

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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