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

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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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• 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

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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