Multiscale Mathematics for Biomass Conversion to Renewable Hydrogen

Plechac, Petr¹ 

[1] Univ. of Delaware, Newark, DE (United States). Dept. of Mathematical Sciences

关键词: coarse-graining molecular systems;    kinetic Monte Carlo;    lattice extended systems;    parallel algorithms;    GPU computing;    non-equilibrium steady states;    parametrization of coarse-grained models;    lattice models with chemistry;    info;   

DOI  :  10.2172/1325538
RP-ID  :  DOE-ASCR-UDEL--2014-1
PID  :  OSTI ID: 1325538

学科分类：数学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

The overall objective of this project was 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 and developing rigorous mathematical techniques and computational algorithms to study such models. 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.