Multi‐scale modeling for sustainable chemical production

Abstract

With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes associated with the development and implementation of a sustainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production.

Multi‐scale systems engineering for energy and the environment: Challenges and opportunities

“…Zhuang et al 136 proposed a multi-scale framework for sustainable biochemical production that bridges the gap between the respective scales of modeling. The modeling is performed at the metabolism, bioreactor, process, industry, and ecosystem scales.…”

Design of Sustainable Biofuel Processes and Supply Chains: Challenges and Opportunities

“…These approaches take a more holistic view by focusing on the entire life cycle or supply and demand webs of the selected products or processes. Zhuang et al reviewed several existing modeling approaches for sustainable chemical production and their applications at multiple scales ranging from metabolism, to the life cycle, to ecosystems, and proposed a multi-scale approach integrating these models into a single cohesive framework [73]. Recent interest in biofuels has led to the development and use of models and computational tools at multiple scales including large-scale crop models, detailed chemical process design simulations, life cycle assessment models, and mathematical optimization tools.…”

Multi-scale exploration of the technical, economic, and environmental dimensions of bio-based chemical production

“…The economic network is assumed to be at quasi-steady-state, that is, the storage and accumulated commodities within the network is assumed to be negligible with respect to the time-scale of the assessment; as such, S・v = 0. Notably, this mathematical formulation of the economic network model is identical to that of the constraint-based metabolic model (Voll & Marquardt, 2012a, 2012bZhuang, Bakshi, et al, 2013). As such, the economic model can be constructed following the same syntactic rules as a standard constraint-based metabolic model.…”

“…Palsson et al, 1981;Rudd, Fathi-Afshar, Trevino, & Stadtherr, 1981;Voll & Marquardt, 2012a, 2012b. To date, very few studies have attempted to couple the process-based and network-based modeling approaches in a complementary fashion (Urban & Bakshi, 2009;Zhuang, Bakshi, & Herrgård, 2013). Another caveat of the existing assessments is that they cannot be used to guide metabolic engineering design (e.g.…”