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Multi-Scale Modeling, Augus27, 2008
Application of Computational Methods to Develop Advanced Energy Systems with Carbon Management
Anthony Cugini
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Computational Capabilities at NETL
Plant• IECM• Aspen Plus• APECS
Capture Modeling
DeviceMFIXFLUENT
HRSG
Transport Gasifier
Reservoir/coal bedPSU-COALCOMPNFFLOW
GeomechanicsSEQUREABAQUS
Continuum/Pore scaleFLUENTNETFlow
Sequestration Modeling MMV ModelingNFFLOWTOUGH2Statistical methods
Atomic ScaleVASPaccelrys suiteGAUSSIAN
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Computational Science at NETL
Time
fs ps ns µs ms s ks Ms Gs
nm
µm
mm
m
km
Mm
Spa
ce
National/Global
PlantDevice
Particles
Atoms/molecules
Molecular DynamicalSimulations
Ab initio Calculations
PowerPlant Simulation
Multiphase Flow
Computational Fluid Dynamics
APECS
KMC-CFD
www.mfix.org
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Use validated model for answering scale up questions
285 MW Commercial gasifier
Parametric Study• Length/Diameter• Coal feed rate• Solids circulation rate• Recycled syngas• Coal jet penetration
13 MW PSDF gasifier, Wilsonville, Al
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Hydrogasifier Model Used as Design Tool
• CFD model developed for the design of Arizona Public Service’s Hydrogasifier– Model based on C3M, MFIX and
ANSYS/FLUENT– 17 simulations conducted based on
different parameters: shooting angle, swirl, coal and H2 feed rates, and nozzle ID
– Statistical analysis of CFD results using solids flux and temperature as response variables
• Final design parameters selected based on CFD analysis– Large H2 nozzle ID, 45o Downward
H2 injection– 30o degree swirl for improved mixing– Low H2/Coal ratio
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Mix
ing
Fac
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plane 1plane 2plane 3plane 4
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• Provides process/equipment co-simulation for the analysis and optimization of overall plant performance with respect to complex thermal and fluid flow phenomena
• Offers integrated, multiscale, multiphysics capabilities
− Process simulation coupled with CFD
− Exploits CAPE-OPEN software standards
• Employs advanced visualization and high-end computing
• Enables virtual plant simulations
• Reduces time, cost, and risk to design high-efficiency, zero-emission power plants Multiscale Modeling and Simulation
Nanoscale
Microscale
Mesoscale
Macroscale
Megascale
ComputationalFluid Dynamics
Process Simulation
ComputationalChemistry
Plant Optimization
Grid Modeling
Advanced Process Engineering Co-SimulatorAPECS
Transport Gasifier
Gas TurbineCombustorHRSG
EntrainedFlow
Gasifier
Transport Gasifier
Gas TurbineCombustorHRSG
EntrainedFlow
Gasifier
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Gas Hydrates in NatureAn enormous global storehouse of organic carbon
First seen in nature by the Glomar Challenger in 1982
700,000 tcf
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What they look like…in nature
GAS HYDRATES IN NATURE
Filling pores in coarse grained sand
Massive mounds on Sea-floor
Nodules
Thin veins in muds
Massive lenses in muds
Filling pores in fine-grained marine sands
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Numerical Simulation: Bridging the Scales
Multiscale modeling at NETL is addressing key issues• Secondary hydrate formation • dissociation processes• mixed hydrate phenomena (CO2-CH4 exchange)
10-15 Electron
10-10 Molecular
10-9 Nano-
10-6 Micro-
10-3 Milli-
100 Meter
103 Kilometer
Quantum Mechanics
Classical interaction potentials,
configurational integrals,
Boltzmann distributions
Coarse-graining, molecular averaging, molecular
Monte-Carlo
Direct simulation
Monte Carlo, Navier-Stokes
equation
Darcy’s Law flow, finite
element modeling
Continuum, Finite Element Models Discrete particle models
Large-scale finite element
reservoir models
106 National
Resource distribution
models, economic
market models
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NETL website:www.netl.doe.gov
Visit Our Websites
Fossil Energy website:www.fe.doe.gov
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Virtual Power Plant with Carbon Management
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)(exp0 sea
s ffRT
EKA
dt
dX −
∆−−=
As- total surface area,Ko – intrinsic reaction constant , ∆Ea – activation energy, fe – equilibrium fugasity of methane, fs - fugasity of methane at interface.
Kinetic equation of methane hydrate dissociation (Clarke and Bishnoi, 2001)
Results: Code improvement: kinetics of methane hydrate decomposition
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Results: Molecular dynamics simulations of kinetics of methane hydrate decomposition
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Reports and publications• Myshakin, E. M.; Gamwo, I.; Zhang, W.; Warzinski, R. P.,
Numerical Studies of Thermal Stimulation Effects on Methane Production Induced byDepressurization in a Reactor Containing Hydrate-bearing Porous Media, prepared for Journal of Petroleum Science and Engineering
• Myshakin, E. M.; Jiang, H.; Warzinski, R. P., Jordan, K. D.,Molecular dynamics simulations of methane hydrate decomposition,Journal of Physical Chemistry B, accepted for publication
• Jiang, H.; Myshakin,E. M.; Jordan, K. D.; Warzinski, R. P.,Molecular Dynamics Simulations of the Thermal Conductivity of Methane Hydrate, Journal of Physical Chemistry B, 112, 10207-10216 (2008).
• Myshakin, E. M.,Theoretical Studies of Methane Hydrate Formation and Dissociation,Workshop on Gas Hydrates, Telluride, CO, August 2-8, 2008.
• Warzinski, R. P.; et al.,Thermal Properties of Methane Hydrate by Experiment andModeling and Impact upon Technology. Proceedings of the 6th International Conferenceon Gas Hydrates (ICGH 2008),Vancouver, British Columbia, Canada, July 6-10, 2008.
• Gamwo, I.; Myshakin, E. M.; Warzinski, R. P.,CFD Predictions of Methane Productionin a Laboratory- Scale Reactor Containing Hydrate-Bearing Porous Medium, AmericanChemical Society, 235th National Meeting, New Orleans, LA, April 6-10, 2008
• Myshakin, E. M.; Jiang, H.; Jordan, K. D.,Molecular dynamics simulations of methanehydrate decomposition using a polarizable force field, American Chemical Society, 234th National Meeting, Boston, MA, August 19-23, 2007.
• Gamwo, I.; Myshakin, E. M.; Warzinski, R. P.,CFD Modeling of methane productionfrom hydrate-bearing reservoir, 2007 NOBCChE National Conference, Orlando, FL,April 1-7, 2007