Purpose of Workshop: Complex reacting systems are ubiquitous features of many applications of great importance to human society. Representative examples include combustion, heterogeneous catalysis, pyrolysis, and biological reaction networks (e.g., metabolic). A grand challenge in this field has been (and remains) the modeling toolkit that is used to generate the reaction network. Historically (1980s to ~2010) efforts were largely divided into manual construction using heuristics or automated approaches using graph theoretic representations.

Recently, many new approaches have been proposed in the literature. The inspiration for these methods comes from a variety of backgrounds including molecular dynamics, path sampling, enhanced sampling methods, stochastic approaches and automated computational methods combining graph theory with ab initio methods. A focus on these methods is often related to the discovery of unknown reactions (or networks of reactions). Therefore, the purpose of this TSRC Workshop is to bring together leaders in this field and interested researchers who are contributing to the development and use of these approaches. We will focus on presentation and discussion of recent methods. Furthermore, we will seek to use guided open discussions to identify 1) strengths and weaknesses of existing approaches, 2) remaining challenges, 3) identification of benchmark test cases that modelers can use to compare existing methods.

Confirmed Participants:

Linda Broadbelt
David Glowacki
Paul Zimmerman
Judit Zador
Adri van Duin
Richard West
Franklin Goldsmith
Dmitrij Rappoport
Yury Suleymanov
Bill Green
Jim Pfaendtner
Graeme Henkelman