Application of Computational Methods to Develop Advanced Energy Systems with Carbon Management. Anthony Cugini

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1 Application of Computational Methods to Develop Advanced Energy Systems with Carbon Management Anthony Cugini Multi-Scale Modeling, Augus27, 2008

Plant IECM Aspen Plus APECS Computational Capabilities at NETL Capture Modeling Device MFIX FLUENT Atomic Scale VASP accelrys suite GAUSSIAN HRSG Transport Gasifier

2 Plant IECM Aspen Plus APECS Computational Capabilities at NETL Capture Modeling Device MFIX FLUENT Atomic Scale VASP accelrys suite GAUSSIAN HRSG Transport Gasifier Sequestration Modeling Reservoir/coal bed PSU-COALCOMP NFFLOW Continuum/Pore scale FLUENT NETFlow MMV Modeling NFFLOW TOUGH2 Statistical methods Geomechanics SEQURE ABAQUS 2

3 Computational Science at NETL Mm km m Molecular Dynamical Simulations Ab initio Calculations Multiphase Flow Device Computational Fluid Dynamics National/Global APECS Plant Space mm Particles µm nm Atoms/molecules KMC-CFD Power Plant Simulation fs ps ns µs ms s ks Ms Gs 3 Time

Length/Diameter Coal feed rate Solids circulation rate

4 Use validated model for answering scale up questions 13 MW PSDF gasifier, Wilsonville, Al Parametric Study Length/Diameter Coal feed rate Solids circulation rate Recycled syngas Coal jet penetration 285 MW Commercial gasifier 4

Hydrogasifier Model Used as Design Tool 5 CFD model developed for the design of Arizona Public Service s Hydrogasifier Model based on C 3 M, MFIX and ANSYS/FLUENT 17 simulations conducted based on

5 Hydrogasifier Model Used as Design Tool 5 CFD model developed for the design of Arizona Public Service s Hydrogasifier Model based on C 3 M, MFIX and ANSYS/FLUENT 17 simulations conducted based on different parameters: shooting angle, swirl, coal and H 2 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 H 2 nozzle ID, 45 o Downward H 2 injection 30 o degree swirl for improved mixing Low H 2 /Coal ratio Mixing Factor case 1 case 2 case 3 case 4 case 5 case 6 case 7 case 8 case 9 case 10 case 11 case 12 case 13 case 14 case 15 case 16 case 17 plane 1 plane 2 plane 3 plane 4

Advanced Process Engineering Co-Simulator APECS Provides process/equipment co-simulation for the analysis and optimization of overall plant performance with respect to complex thermal and fluid flow

6 Advanced Process Engineering Co-Simulator APECS 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 highefficiency, zero-emission power plants Process Simulation Computational Fluid Dynamics Computational Chemistry Grid Modeling Plant Optimization Nanoscale Entrained Flow Gasifier HRSG Microscale Gas Turbine Combustor Mesoscale Multiscale Modeling and Simulation Transport Gasifier Megascale Macroscale 6

7 Gas Hydrates in Nature An enormous global storehouse of organic carbon 700,000 tcf First seen in nature by the Glomar Challenger in

8 Filling pores in coarse grained sand GAS HYDRATES IN NATURE What they look like in nature Massive lenses in muds Nodules Filling pores in fine-grained marine sands Thin veins in muds Massive mounds on Sea-floor 8

Numerical Simulation: Bridging the Scales Discrete particle models Continuum, Finite Element Models 10-15 Electron Quantum Mechanics 10-10 Molecular Classical interaction potentials, configurational

9 Numerical Simulation: Bridging the Scales Discrete particle models Continuum, Finite Element Models Electron Quantum Mechanics Molecular Classical interaction potentials, configurational integrals, Boltzmann distributions 10-9 Nano- Coarsegraining, molecular averaging, molecular Monte-Carlo 10-6 Micro- Direct simulation Monte Carlo, Navier-Stokes equation 10-3 Milli- Darcy s Law flow, finite element modeling 10 0 Meter Large-scale finite element reservoir models 10 3 Kilometer Resource distribution models, economic market models 10 6 National Multiscale modeling at NETL is addressing key issues Secondary hydrate formation dissociation processes mixed hydrate phenomena (CO2-CH4 exchange) 9

10 Visit Our Websites Fossil Energy website: NETL website: 10

11 Virtual Power Plant with Carbon Management 11

12 Results: Code improvement: kinetics of methane hydrate decomposition Kinetic equation of methane hydrate dissociation (Clarke and Bishnoi, 2001) dx dt = A K s E exp RT ( f a 0 e s f ) A s - total surface area, K o intrinsic reaction constant, E a activation energy, f e equilibrium fugasity of methane, f s - fugasity of methane at interface. 12

13 Results: Molecular dynamics simulations of kinetics of methane hydrate decomposition 13

14 Reports and publications Myshakin, E. M.; Gamwo, I.; Zhang, W.; Warzinski, R. P., Numerical Studies of Thermal Stimulation Effects on Methane Production Induced by Depressurization 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, (2008). Myshakin, E. M., Theoretical Studies of Methane Hydrate Formation and Dissociation, Workshop on Gas Hydrates, Telluride, CO, August 2-8, Warzinski, R. P.; et al., Thermal Properties of Methane Hydrate by Experiment and Modeling and Impact upon Technology. Proceedings of the 6th International Conference on Gas Hydrates (ICGH 2008),Vancouver, British Columbia, Canada, July 6-10, Gamwo, I.; Myshakin, E. M.; Warzinski, R. P., CFD Predictions of Methane Production in a Laboratory- Scale Reactor Containing Hydrate-Bearing Porous Medium, American Chemical Society, 235 th National Meeting, New Orleans, LA, April 6-10, 2008 Myshakin, E. M.; Jiang, H.; Jordan, K. D., Molecular dynamics simulations of methane hydrate decomposition using a polarizable force field, American Chemical Society, 234 th National Meeting, Boston, MA, August 19-23, Gamwo, I.; Myshakin, E. M.; Warzinski, R. P., CFD Modeling of methane production from hydrate-bearing reservoir, 2007 NOBCChE National Conference, Orlando, FL, April 1-7,

Numerical Simulation of Critical Factors Controlling Heat Extraction from Geothermal Systems Using a Closed-Loop Heat Exchange Method

Numerical Simulation of Critical Factors Controlling Heat Extraction from Geothermal Systems Using a Closed-Loop Heat Exchange Method Curtis M. Oldenburg 1, Lehua Pan 1, Mark P. Muir 2, Alan D. Eastman