title: Carbon Capture Simulation Initiative: a case study in multiscale modeling and new challenges.
abstract: Advanced multiscale modeling and simulation have the potential to dramatically reduce the time and cost to develop new carbon capture technologies. The Carbon Capture Simulation Initiative is a partnership among national laboratories, industry, and universities that is developing, demonstrating, and deploying a suite of such tools, including basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, high-resolution filtered computational-fluid-dynamics (CFD) submodels, validated high-fidelity device-scale CFD models with quantified uncertainty, and a risk-analysis framework. These tools and models enable basic data submodels, including thermodynamics and kinetics, to be used within detailed process models to synthesize and optimize a process. The resulting process informs the development of process control systems and more detailed simulations of potential equipment to improve the design and reduce scale-up risk. Quantification and propagation of uncertainty across scales is an essential part of these tools and models.
authors.affiliation: US Department of Energy, National Energy Technology Laboratory, Pittsburgh, Pennsylvania 15236; email: david.miller@netl.doe.gov.
authors.forename: David C
authors.initials: DC
authors.lastname: Miller
authors.forename: Madhava
authors.initials: M
authors.lastname: Syamlal
authors.forename: David S
authors.initials: DS
authors.lastname: Mebane
authors.forename: Curt
authors.initials: C
authors.lastname: Storlie
authors.forename: Debangsu
authors.initials: D
authors.lastname: Bhattacharyya
authors.forename: Nikolaos V
authors.initials: NV
authors.lastname: Sahinidis
authors.forename: Deb
authors.initials: D
authors.lastname: Agarwal
authors.forename: Charles
authors.initials: C
authors.lastname: Tong
authors.forename: Stephen E
authors.initials: SE
authors.lastname: Zitney
authors.forename: Avik
authors.initials: A
authors.lastname: Sarkar
authors.forename: Xin
authors.initials: X
authors.lastname: Sun
authors.forename: Sankaran
authors.initials: S
authors.lastname: Sundaresan
authors.forename: Emily
authors.initials: E
authors.lastname: Ryan
authors.forename: Dave
authors.initials: D
authors.lastname: Engel
authors.forename: Crystal
authors.initials: C
authors.lastname: Dale
mesh_terms: D000465:Algorithms; D002245:Carbon Dioxide / Q000302:isolation & purification* / Q000378:metabolism; D057965:Carbon Sequestration; D003198:Computer Simulation; D004784:Environmental Monitoring / Q000379:methods; D057446:Hydrodynamics; D007700:Kinetics; D008962:Models, Theoretical; D013816:Thermodynamics
chemical_list: D002245:Carbon Dioxide
keywords: computational fluid dynamics; optimization; process control; process synthesis; risk analysis; uncertainty quantification