Title:
Predictive Multiscale Modeling of Complex Systems for Sustainability
Predictive Multiscale Modeling of Complex Systems for Sustainability
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Author(s)
Vlachos, Dion
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Abstract
Sustainability of chemical process requires more energy-efficient processes, utilization of renewable
energy such as solar and wind to drive reactions and separations, better catalysts to improve activity
and selectivity and thus to reduce separation cost and energy demand, new technologies that are
more efficient, and our ability to tap into underutilized and renewable resources, such as offshore and
stranded gas, biogas, and biomass. The distributed nature of many underutilized and renewable resources and the low energy density begs for distributed manufacturing, which can be achieved with
modular systems and process intensification, such as plants on wheels. The design of such systems
needs much more intimate process integration with high fidelity models. A cross cutting need in all of
these systems is the need for better materials, whether catalysts, adsorbents, battery materials, or
electrocatalysts, to improve performance, reduce cost, catalyst stability, and robustness. Over the
past two decades, multiscale modeling has advanced tremendously, and several algorithms currently
exist. Yet, our ability to apply first principles modeling to process design is seriously limited due to
multiple challenges. In this talk, we will outline these challenges and introduce computational
methods to overcome of them. Specifically, we will discuss how to handle complex reaction networks
with first principles accuracy but at a very low computational cost, how to estimate and reduce errors
in multiscale models, how to determine the active site of a catalyst, and how to predict novel
combinations of active sites to drive activity and selectivity. The concepts of small data, correlations in
energies and entropies, correlative uncertainty quantification, machine learning for catalysis, atomistic
optimization for improved activity and stability, will be discussed. These concepts will be illustrated
with examples focusing on ammonia decomposition chemistry and electrocatalysis.
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Date Issued
2018-04-04
Extent
61:13 minutes
Resource Type
Moving Image
Resource Subtype
Lecture