14th Symposium on Thermophysical Properties

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Advanced Energy Programs at DOE

• 14th Symposium on Thermophysical Properties
• Fluid Properties for New Technologies
• Connecting Virtual Design with Physical Reality
• Boulder, CO
• June 25-30, 2000
• Dr. Thomas J. OBrien
• U.S. Department of Energy
• National Energy Technology Laboratory
• tobrie_at_netl.doe.gov
• 304/285-4571

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Department of Energy
Secretary Deputy Secretary Under Secretary
Federal Energy Regulatory Commission
National Security
Science
Energy Resources
Environmental Quality
Departmental Staff and Support Offices
Assistant Secretary for Defense Programs
Office of Security and Emergency
Operations Chief Information Officer Office of
Independent Oversight and Performance
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Public Affairs Office of Policy Office of
Management and Administration Office of Worker
and Community Transition Office of Hearings
and Appeals Office of Counterintelligence Office
of Intelligence Contract Reform and
Privatization Project Office Secretary of Energy
Advisory Board Defense Nuclear Facilities
Safety Board Liaison
Office of Science
Assistant Secretary for Fossil Energy
Assistant Secretary for Environmental Management
General Counsel
Operations Offices
Chief Financial Officer
Operations Offices
Operations and Field Offices
Field Offices
Assistant Secretary for Nonproliferation and
National Security
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Renewal Energy
Office of Civilian Radioactive Waste Management
Assistant Secretary for Environmental Safety and
Health
Office of Fissile Materials Disposition
Field Offices
Field Office
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Office of Nuclear Energy, Science Technology
Deputy Secretary serves as Chief Operating
Officer
Assistant Secretary for International Affairs
Field Offices
Energy Information Administration
Office of Economic Impact and Diversity
08/06/99
Inspector General
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Presentation Overview

• DOE Fossil Energy and Vision 21
• Virtual Demonstration
• Simulation Activities at NETL

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Vision 21Three Premises

• The US will need to rely on fossil fuels for
  electricity and transportation fuels well into
  21st century
• It is prudent to rely on a diverse mix of energy
  resources
• Better technology can make a difference in
  meeting environmental needs at acceptable cost

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Vision 21 Performance Targets

• Efficiency - electricity generation
• Efficiency - fuels only plant
• Environmental

• 60 (HHV) coal-based
• 75 (LHV) gas-based
• 75 (LHV) fuels utilization efficiency

• Near-zero emissions 40-50 CO2 reduction by
  efficiency improvement, 100 with sequestration

• Costs

• Competitive

• Timing

• Major benefits by 2005 module/plant designs by
  2012/2015

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Vision 21 Plant
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Near-term Turbine/Fuel Cell Hybrid

• SOFC Siemens-Westinghouse demonstration at
  National Fuel Cell Research Center
• Output rating - 250kw
• Efficiency-
• 55-60(LHV)
• NERC micro-turbine
• 1 MW systems planned

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Vision 21 Example - Fuel Cell / Gas Turbine
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Vision 21 Enabling Technologies

• Gas separation, e.g., membranes for separating
  oxygen from air
• Gas stream purification
• High-temperature heat exchangers
• Fuel-flexible gasification
• High-performance combustion systems
• Fuel-flexible turbines/engines
• Fuel cells
• Fuel and chemical synthesis reactors, and
  improved catalysts
• . . .

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Vision 21 Supporting Technologies

• High-temperature materials
• Alloys and ceramics with improved strength,
  durability, and corrosion and temperature
  resistance
• Advanced controls and sensors
• Improved hardware and software to monitor
  conditions directly, detect early signs of
  failure, and manage complex processes
• Environmental control technology
• Control NOx, fine particulate, trace metals,
  manage byproducts
• CO2 separation
• Advanced manufacturing and modularization
• Minimize design and construction costs and
  improve quality
• Virtual demonstration
• Advanced computer models for simulation and
  visualization

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Virtual Demonstration - Drivers

• Costs of demonstration plants are increasing
• RDD funds are declining

• Cost of simulations are decreasing
• Reliability of simulations is increasing

Increased use of simulation technology
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Virtual Demonstration - Related Programs

• DOE
• DP - Accelerated Strategic Computing Initiative
  (ASCI)
• SC - Scientific Discovery through Advanced
  Computing
• NASA
• Intelligent Synthesis Environment (ISE)
• DOD
• Model-Based Procurement
• Enterprise Model Based Lifecycle Management
• NIST
• Next Generation Manufacturing Systems

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Virtual Demonstration Components

• 3-D Visualization
• Information System
• Communication System
• CAD/CAE
• Process Simulation
• Control
• Mechanistic Modeling
• ...

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Virtual Demo Components 3-D Visualization

• 3-D Model
• Compatible with 2-D
• Virtual Reality
• Semi-immersive
• Immerse
• Interactive Interface
• Interference Detection

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Virtual Demo ComponentsInformation System

• Data Management System -- Common data base
• Communication System
• Security
• Remote Collaboration
• Legacy
• Multi-modal graphical, textual, alphanumeric,
  video, ...
• One-Step/One-Time Data Entry
• Data Integrity

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Virtual Demo ComponentsCAD/CAE

• Integrity with 3-D model
• Schematic diagrams
• PIDs
• Loop diagrams
• Structural
• Report generation
• Reduce rework
• Standards/Specifications

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Virtual Demo ComponentsProcess Simulation
Process Optimization Economic Evaluation Component
Sizing Sensitivity Analysis Unit Operations
Library Physical Properties Database
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Virtual Demo ComponentsControl Systems
Tightly Coupled Systems with disparate time
scales Transients Safety Operation Start-Up/Shut
-Down Load-Following
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Virtual Demo ComponentsMechanistic Modeling

• CFD Simulations
• single/multi-phase
• heat transfer
• chemical reactions
• Finite Element Structural Simulations
• Event Based Simulations
• Material Simulations

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Examples of Mechanistic Simulations at NETL

• Pulverized Coal and Biomass Combustor
• Circulating Fluidized Bed Gasifier
• Gas Turbine Combustion
• Trapped Vortex Combustor
• Staged Topping Combustor
• Solid Oxide Fuel Cell
• Internal Combustion Engine
• Chemical Industries of the Future
• Computer Hardware

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CERF Combustor - Pulverized Coal and
Biomass

• Geometry
• Combustor 52 cm diameter x 4 m tall
• Convective Section 12 cm sq. x 2.3 m long
• Flow rates
• Primary Air 40 kg/hr at 300 K
• Secondary Air 159 kg/hr at 533 K
• Particle Sizes
• Coal (20-160) microns coal
• Biomass 1.0 mm ellipsoidal
• (with aspect ratio of 3)

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CERF Combustor - Pulverized Coal and
Biomass
Temperature
NOx
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Circulating FB Gasifier
Riser
Outlet
Mixing Zone Temperatures
Coal injection port
Secondary air
Burner air inlet
Mixing Zone
J-Leg
Downcomer
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Gas Turbine Combustion Studies

• Dynamics are a barrier for low-emission
  combustion development.
• Some solutions available, but no general fix
  exists.
• Passive and active strategies are used.
• 3-D transient FLUENT simulations help to study
  combustion and flow interaction
• Simulations performed on CRAY supercomputers and
  Linux-based PC clusters

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Gas Turbine Combustion Studies

• 3-D, transient simulations
• vary stoichiometry, swirl vane location,
• and flow rate
• finite rate combustion model
• 750,000 cells

Image From WVU VR Lab
Image From WVU VR Lab
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Trapped Vortex Combustor Novel RQL Combustor
Temperature (K)
cavity air
Rich Cavity
Quench Region
main air
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RQL Topping Combustor - PSDF
Temperature Contours
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FLUENT SOFC Model

• FLUENT handles all aspects of the hydrodynamics,
  species transport, and heat transfer.
• A user-defined function (UDF) calculates current
  density and cell voltage based on local species
  concentrations and temperature.
• UDF imposes species and heat fluxes on the normal
  FLUENT CFD calculation.

Local species concentration and temperature imply
local ideal voltage and losses
FLUENT CFD Species momentum energy
SOFC UDF Nernst equation Equipotential condition
Current distribution implies species and heat
fluxes at electrodes
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Coflow Channel Case
Current Density
O2 Mole Fraction
H2 Mole Fraction
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Knock Modeling for Natural Gas IC Engine WVU
Investigation with KIVA Model

• I. Celik and I. Yavuz
• Mechanical and Aerospace Engineering
• West Virginia University
• Current simulation
• Homogeneous charge, Fuel Methane
• CR 25, Bore 86 mm, Stroke 75 mm, Squish 1
  mm 1500 RPM
• A/F 17.03 equivalence ratio 1.0
• Ignition 26? CA BTDC

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Knock Modeling for Natural Gas IC Engine
Preliminary Investigation with KIVA Model
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Pressure Contours with Knock

• Vertical Cross-Section
  Horizontal Cross-Section

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Multiphase Fluid Dynamics Research Consortium
(MFDRC)
U.S. Department of Energy's Office of Industrial
Technologies
(DOE-OIT) Chemical Industries of the
Future Accurate modeling of gas-solid transport
in industrial applications in the chemical
industry Experimental work to generate
high-quality data Theoretical and computational
work to develop better models and computational
methods
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Modeling of Gas-Solid Transport in the Chemical
Industry

• The Goal is Fully Coupled Simulations
• Dense Phase Gas/Fluid Hydrodynamics
• Heat and Mass Transfer
• Chemical Kinetics
• 3-D
• Transient
• Applications O3, SiH4, CH4, SiCl4, TiCl4, -CH2-

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MFIX Code - Ozone Decomposition
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MFIX Code - Ozone Decomposition
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Acknowledgements

• Pulverized Coal and Biomass Combustor
• M. Mathur, M. Freeman, DOE D. Gera, Fluent
• Circulating Fluidized Bed Gasifier
• D. Cicero, DOE M. Shahnam, Fluent
• Gas Turbine Combustion
• G. Richards, D. Straub, DOE W. Rogers, Fluent
• Trapped Vortex Combustor
• D. Straub, DOE W. Rogers, Fluent
• Staged Topping Combustor
• K. Casleton, DOE W. Rogers, Fluent
• Solid Oxide Fuel Cell
• R. Gemmen, DOE M. Prinkey, Fluent
• Internal Combustion Engine
• M. McMillian, DOE I. Celik, I. Yavuz, WVU
• Chemical Industries of the Future
• T. OBrien, DOE M. Syamlal, Fluent
• Beowulf Cluster
• E. Boyle, DOE M. Prinkey, Aeolus

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Summary

• Cultural change in the power industry design
• Analysis / Experimentation / Simulation