Multiscale Mathematics for Biomass Conversion to Renewable Hydrogen

Plechac, Petr

University of Tennessee

关键词: Kinetic Monte Carlo;    97 Mathematics And Computing Kinetic Monte Carlo;   

DOI  :  10.2172/1051295
RP-ID  :  DOE/SC0001340-3
RP-ID  :  SC0001340
RP-ID  :  1051295

美国|英语

来源: UNT Digital Library

【 摘 要 】

The main focus during the period of research at UTK was on developing a mathematically rigorous and at the same time computationally flexible framework for parallelization of Kinetic Monte Carlo methods, and its implementation on multi-core architectures. Another direction of research aimed towards spatial multilevel coarse graining methods for Monte Carlo sampling and molecular simulation. The underlying theme of both of this topics was the development of numerical methods that lead to efficient and reliable simulations supported by error analysis of involved approximation schemes for coarse observables of the simulated molecular system. The work on both of these topics resulted in publications.