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Title: MULTISCALE MATHEMATICS FOR BIOMASS CONVERSION TO RENEWABLE HYDROGEN

The overall objective of this project is to develop multiscale models for understanding and eventually designing complex processes for renewables. To the best of our knowledge, our work is the first attempt at modeling complex reacting systems, whose performance relies on underlying multiscale mathematics. Our specific application lies at the heart of biofuels initiatives of DOE and entails modeling of catalytic systems, to enable economic, environmentally benign, and efficient conversion of biomass into either hydrogen or valuable chemicals. Specific goals include: (i) Development of rigorous spatio-temporal coarse-grained kinetic Monte Carlo (KMC) mathematics and simulation for microscopic processes encountered in biomass transformation. (ii) Development of hybrid multiscale simulation that links stochastic simulation to a deterministic partial differential equation (PDE) model for an entire reactor. (iii) Development of hybrid multiscale simulation that links KMC simulation with quantum density functional theory (DFT) calculations. (iv) Development of parallelization of models of (i)-(iii) to take advantage of Petaflop computing and enable real world applications of complex, multiscale models. In this NCE period, we continued addressing these objectives and completed the proposed work. Main initiatives, key results, and activities are outlined.
Authors:
; ;
Publication Date:
OSTI Identifier:
1091947
Report Number(s):
DOE/ER25702-3
DOE Contract Number:
FG02-05ER25702
Resource Type:
Technical Report
Research Org:
University of Delaware, Newark, DE
Sponsoring Org:
USDOE
Contributing Orgs:
University of Delaware, University of Tennessee, University of Massachusetts
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN multiscale; biomass; renewable, hydrogen