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Overview of CSI 2010 Advisory Committee Annual Meeting July 15-16, 2010

Overview of CSI 2010 Advisory Committee Annual Meeting July 15-16, 2010. Ellyn Murphy Alain Bonneville.

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Overview of CSI 2010 Advisory Committee Annual Meeting July 15-16, 2010

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  1. Overview of CSI2010 Advisory Committee Annual MeetingJuly 15-16, 2010 Ellyn Murphy Alain Bonneville The legends PROTECTED INFORMATION and PROPRIETARY INFORMATION apply to information describing Subject Inventions as defined in Contract No. DE-AC05-76RLO1830 and any other information which may be properly withheld from public disclosure thereunder.

  2. Outline of Presentation Meeting Schedule Review of CSI Objectives and Science Annual Plan Response to 2009 AC Recommendations Moving Forward – Funding Curve & Outcomes

  3. Meeting Schedule • Expanded to 2-day meeting • ~2.5 hours to deliberate at the end of today • ~4 hours to deliberate on Friday • All PI’s, with exception of projects that started in March, will present. 20-minute presentation with 10 minutes for Q&A • Day 1: IS3 projects and a tour of new experimental capabilities • Day 2 (morning): GS3 demonstration/progress • Day 2 (lunch-afternoon): AC time to work on feedback • AC report due 10 days after meeting 3

  4. CSI Objectives & Science 4

  5. Importance of Geologic Sequestration(Calvin et al., 2009*) • Integrated Assessment modeling at JGCRI defines the scale of the challenge in geologic sequestration • Geologic storage required for almost half of the global electricity generated • Requires signifi-cant negative emissions “Overshoot” scenario *Calvin et al., 2009, Energy Economics 31:S107-S120.

  6. Role of National Laboratory in Geologic Sequestration • Simulators must have a strong science foundation to accurately predict the subsurface fate & transport of GHGs • Provide breakthrough innovations that transform our approach to geologic sequestration Science is lacking for the accurate prediction of reservoir performance in deep saline systems

  7. CSI Objective Accelerate the safe deployment of geologic sequestration with underpinning basic science in geochemistry and subsurface flow and transport. • Understand supercritical geochemistry impact on the reservoir, caprock and other points of potential failure • Develop tools to improve rigor in reservoir modeling • Support PNNL’s China effort through tools that enhance collaboration & allow management of emissions chemistry underground 7

  8. Science Impacts all Phases of a Geologic Sequestration Project Site Characterization Construction High Injection & Monitoring Closure & Long-Term Monitoring • Geochemistry: Understand reactions & trapping mechanisms to increase the accuracy of the simulation, reduce the cost of monitoring and hasten closure • Computational Subsurface Science: Science-based simulators will continue to advance & their increasing complexity, combined with monitoring data will require HPC • Integrated Tools: Enable prediction & validation Cost Uncertainty Low 30-50 100 3-7 Time (years)

  9. Approach A computational platform and a suite of experimental capabilities that facilitates collaboration to rapidly advance scientific understanding. • A computational platform - Geologic Sequestration Software Suite (GS3): • Accelerate the translation of data into scientific understanding and, in turn, prediction and simulation • Improve accessibility of advanced simulators • 3-D visualization & parameter estimation environment • An experimental suite – In Situ Supercritical Suite (IS3): • Probe reactions under supercritical conditions • Processes that impact the integrity of the caprock • Geochemistry of co-sequestration 9

  10. Futurefor geologic sequestration modeling • Interdisciplinary Teams in Geographically-Diverse Locations • protocols for modeling best practices • access to all site data • Knowledge Management • data provenance • data transparency & protection • historical archive • Flexibility • commercial tools • integrated tools • tool registry • innovative data assimilation • Scientific Simulators • infusing new science • accelerating scientific advances • code diagnositics and validation • Analytics and Visualization • Optimization & Stochastic Realizations 10

  11. IS3 – Instrumentation to Probe Reactions in the Caprock Under Supercritical Conditions “Virtually no thermodynamic or kinetics data for wet CO2-mineral reactions” • Understand reactions and mechanisms under high pressure/temperature • Relevant time-scales for mineral transformations with respect to fluid flow through fractures. • Predict the conditions for fluid transmission through fractures; fracture opening/self-sealing • Representation of water-wet CO2 reactions in simulators Photos Courtesy of Pete McGrail Caprock Carbonate on basalt 95 days Gypsum on dolomite ~72 h Dry CO2 Wet CO2 Water Saturated CO2 CO2 pore-space fraction Injection Well Caprock Confined Saline Aquifer 11

  12. Ellyn Murphy, Initiative Lead Alain Bonneville – Chief Scientist Initiative Structure Geologic Sequestration Software Suite (GS3) Focus Area – Alain Bonneville (acting) In Situ Supercritical Suite (IS3) Focus Area - Kevin Rosso GS3 Core Architecture & Simulation Interface – Gorton In situ NMR of CO2 Trapping Mechanisms – Hoyt & Hu 1 GS3 Data Assimilation Tools for CO2 Reservoir Modeling – Rockhold In situ Imaging of Mineral- scCO2 Reactions with AFM – Lea 2 Real-time Optical Spectroscopy Platform– Wang GS3 Numerical Model Development - Williams 3 In Situ High Pressure XRD Schaef GS3 – Visualization and Analytics Platform Gosink 4 Micromodel Pore-Scale Studies Oostrom GS3 – Benchmarking & Validation Platform - White 5 Co-sequestration of CO2, SOx & NOx - Bacon Multiscale Investigations of CO2 Behavior – Tartakovsky Advanced Scalability for STOMP – Yabusaki, Scheibe, & Lin 6 Ultrascalable Solvers for Subsurface Science – Hammond 12

  13. GS3 Workflow 2 2 1 3 6 5 4 IS3

  14. Ellyn Murphy, Initiative Lead Alain Bonneville – Chief Scientist Initiative Structure Geologic Sequestration Software Suite (GS3) Focus Area – Alain Bonneville (acting) In Situ Supercritical Suite (IS3) Focus Area - Kevin Rosso GS3 Core Architecture & Simulation Interface – Gorton In situ NMR of CO2 Trapping Mechanisms – Hoyt & Hu 1 GS3 Data Assimilation Tools for CO2 Reservoir Modeling – Rockhold In situ Imaging of Mineral- scCO2 Reactions with AFM – Lea 2 Real-time Optical Spectroscopy Platform– Wang GS3 Numerical Model Development - Williams 3 In Situ High Pressure XRD Schaef GS3 – Visualization and Analytics Platform Gosink 4 Micromodel Pore-Scale Studies Oostrom GS3 – Benchmarking & Validation Platform - White 5 Co-sequestration of CO2, SOx & NOx - Bacon Multiscale Investigations of CO2 Behavior – Tartakovsky Advanced Scalability for STOMP – Yabusaki, Scheibe, & Lin 6 Ultrascalable Solvers for Subsurface Science – Hammond 14

  15. IS3– Create Leadership Class Experimental Tools to Interrogate Geochemistry In Situ Leverage EMSL capabilities to develop one-of-a-kind instrumentation to observe reactions at supercritical pressures and temperatures: • Map the temporal and spatial evolution of mineral assemblages from a kinetically dominated system towards a steady-state or “equilibrium” system • Understand how reactions and rates at the molecular and pore scale impact macroscopic reservoir properties • Role of capillarity, wettability, and interfacial tension on caprock integrity and storage capacity

  16. Annual Plan 16

  17. Annual Plan 17

  18. Response to 2009 AC Recommendations 18

  19. Advisory Committee Comments • Science is strong and could be transformational; Innovative S&T in all technical tasks • Concern that key technical staff are spread too thin to make an impact – need someone on each LDRD project that thinks about this work every day✓ • Need a high-level theme✓ • Storage Safety and Security or Reservoir Performance at Extreme Scales – Science to Accelerate Sustainable Storage • Include major science gaps under this theme • Time to engage externally more broadly • Target national and international conferences on carbon sequestration in addition to your professional societies✓ • Need a domain-recognized chief scientist – public scientific leadership✓ 19

  20. Alain Bonneville – CSI Chief Scientist • Advise on scientific direction, messaging and strategy development and implementation • External communication of PNNL capabilities in carbon sequestration • Establish international collaborations and partnerships to highlight PNNL’s presence and unique contributions in carbon sequestration • Scientific Advisory Boards for Ketzin, Germany and Lacq, France GS projects • Mentor staff on research, external visibility, and proposals • Coordinated GHGT-10 submissions; Pittsburgh CCS Conference submissions; and AGU session proposal • Develop large, externally-funded programs • China-NETL-PNNL MOU proposal • CCS Industrial Call – Wallula • ZERT – geophysical monitoring approaches 20

  21. GS3 Advisory Committee Comments • Very impressed with GS3 capabilities – “clear value through the sharing and aggregation of information, model inter-comparisons, and ability to launch to distributed computing systems” • Who are the potential users, what do they need, how do you target them? GS3 must reach out to the user community now– during development. Need a business model for GS3✓ • Strategy to target DOE Regional Carbon Sequestration Partnerships – started with presentations to LANL, LBNL in Sept, to a very successful presentation/demo to the Regional Partnership Modeling group last week in Pittsburgh • Established an external server to host GS3 for development and testing • SimSEQ project: focus on those functions to facilitate this project • Target EPA for demonstration later in FY10 (Jim Dooley is arranging) • Established development schedule based on strategy • Other issues: security of IP/proprietary data; long-term maintenance and operation 21

  22. GS3 Advisory Committee Comments Additional Comments and Suggestions: • Excellent strategy to focus on massively parallel simulations and bridging this with “domain” users • Validation and benchmarking platform important ✓ • Perhaps integrate power-sim type modules in the Wiki to develop a decision-making toolbox or extension • Risk simulation framework is needed • Tartakovsky’s math framework should be developed into libraries that others can leverage as part of their model development ✓ • Work towards an end-to-end demonstration of GS3 ✓ 22

  23. IS3 Advisory Committee Comments • Science is fundamentally strong – impressive progress; very pleased with the scientific direction and how it is leveraging EMSL capabilities • Evaluate the correlation between chemical reactions and transport consequences – responsive to need to connect molecular scale to pore scale • Building on microfluidics capability smart to understand pore- and core-level behavior ✓ • Don’t forget reservoir fluid characteristics (contact angles and interfacial tension) ✓ • Consider co-contaminant behavior ✓ • CO2-mediated chemistry is very intriguing, but it remains to be demonstrated whether it matters at the reservoir scale • How could these reactions impact reservoir performance? • How do you evaluate the correlation between chemical reactions and transport consequences? 23

  24. Role and impact of CO2-rock interactions during CO2 storage in sedimentary rocksIrina Gaus, International Journal of Greenhouse Gas Control 4(2010) 73-89. “McGrail et al. (2009) report…molecular water solvated in liquid and supercritical CO2 is quite reactive towards both iron and silicate mineral surfaces under conditions that approximate those anticipated for CO2 storage systems.” “These initial papers on pure CO2-rock interactions are of high importance … while so far the general assumption is that the sc-CO2 phase is chemically inert.” 24

  25. Moving Forward: Funding and Outcomes 25

  26. Initiative 5-yr Funding Curve $5M 3 $4M 2 Program Development 2 $3M 4 Initiative Funding LDRD R&D 3 1st Year $2M 2nd Year 2 1 1 4 3rd Year 3 4th Year 1 $1M 2 $0 FY09 FY10 FY11 FY12 FY13 Fiscal Year 26

  27. 3-Year Initiative Projects Optimization $5 A Risk Framework for GS3 Mineral Transformation Under Co-Sequest $4.6M Microbial Impacts on GHG Trapping Validation & Benchmarking Platform - White $4 Visualization and Analytics - Gosink Co-Sequestered Gases- Bacon $3 Numerical Model Development – Williams Initiative Funding ($M) Microfluidics Transport Studies - Oostrom High-P XRD of Caprock - Schaef $2 Multiscale Investigations – Tartakovsky GS3 Capability Simulation GS3 Framework – Gorton $1 Data Assimilation Tools – Rockhold NMR of Trapping Mechanisms – Hoyt & Hu Mineral-scCO2 Rxns with AFM – Lea $0 Optical Spectroscopy Platform – Wang FY09 FY10 FY11 FY12 FY13 27

  28. FY11 Budget Would Allow Two New Projects Potential Areas: • Optimization – highly-scalable, reliability-based optimization module for STOMP to quantitatively analyze uncertainty. • GS3 Risk Framework – incorporate Oldenburg’s Certification Framework into GS3 (potential direct funding for this) • Reaction Mechanisms of Co-Sequestered Gases – utilize IS3 capabilities to identify mineral reactivity of mixed gas streams that range from contaminant levels of SOx to co-sequestration of SOx. • Microbial Impacts on Trapping During Geologic Sequestration – utilize IS3 capabilities to investigate the impact of microbial communities on CO2 trapping mechanisms. • Other areas suggested by AC 28

  29. Expected Outcomes • External Visibility for PNNL in Geologic Sequestration • Minimum of 2-3 peer-reviewed publications per individual project or 30 to 40 publications • Minimum 3-6 presentations per project at professional meetings or 60-90 presentations • Appointments to influential committees • Capability Enhancement in Geologic Sequestration • GS3 used by Regional Carbon Sequestration Partnerships and selected international projects • New IS3 experimental capabilities lead to a PNNL-led EFRC in GS • Expand external recognition of PNNL scientists in GS to 6-10 • 10 plus new hires • Programmatic Growth • $5-10M in new programmatic funding • PNNL involvement in large international projects 29

  30. Outcome Progress 30

  31. IS3 Advisory Committee Comments Additional comments/questions: • What gap is filled by addressing supercritical (single phase or nearly single phase) reactions and why is this a priority? • How will experimental data be used to populate models? • Will the analytical techniques support measurements on all relevant minerals? • The science needs to apply to real-world, heterogeneous systems. Maintain a pragmatic perspective on how the micro-scale relates to the reservoir scale. • Avoid prematurely painting a picture of uncertainty when it comes to caprock integrity - messaging • Sandia is spinning up a significant caprock studies program. 33

  32. GS3 Progress • Successfully merged a data management system with a media wiki interface – peer-reviewed conference paper nominated for best paper at International Systems Science meeting • PNNL acquired leadership position on framework task, modeled after GS3, in EM-ASCEM >$2M in FY10 sales; GS3 capability featured in CERC & Industrial CCS proposals • Hybrid models resulted in 2 publications and $900K sales • Staff have demonstrated GS3 at numerous venues including LANL, LBNL, DOE Regional Carbon Sequestration Partnerships, and NETL with very positive reception & use in partnership projects • New hires: 3 mid-level scientists – Zhijie (Jay) Xu, Luke Gosink and Jason Hou; still looking for post-doc • Purchased new Linux server with 8 TB storage capacity, mirrored disk that brings total to 16 TB; 8 processor, 32 core system that expandable; reside in secure webzone 34

  33. IS3 Progress • Peer-reviewed papers; presentations at AGU, ACS, GHGT10, Goldschmidt; $2.0M SISGR sale using IS3 capabilities. • New hires: Changyong Zhang and John Loring (scientists); and Flaviu Turcu (post-doc) • Ceramic-based NMR rotor pressurized to 4,000 psi; in situ experiments in the next few weeks. • Complete operational AFM pressure tested and ready for experiments. • New pressurized microfluidics cell design complete and in testing phase; first use of solvatochromism as a means to visualize two immiscible liquid phases; working with Tartakovsky pore-scale models. • New XRD beryllium cell completed and experiments underway. • Synergistic mechanistic studies of forsterite, lizardite, and antigorite carbonation reactions well underway. Important effects of bound water layers for transformation to MgCO3. 35

  34. Current Landscape for geologic sequestration modeling • Workflows • conceptual model evolution • data storage and quality assurance • modeling teams • simulation execution • Advancing Scientific Simulators • national laboratory, academic, commerical • verification, diagnostics, validation • availability, licensing, training, qualification • Diverse Support Tools • commercial packages • spreadsheets and text editors • scripts • Projects • commercial-scale • pilot-scale • proposals 36

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