State-of-the-science of Computational

Models for Urban Air Pollution

Dynamics

U.S.-IRAN SYMPOSIUM ON AIR POLLUTION IN MEGACITIES

Beckman Center of the National Academy of Sciences September 3, 2013

Donald Dabdub Department of Mechanical & Aerospace Engineering

University of California, Irvine

Outline

• Air Quality and Energy Research at UCI

– AirUCI, CES Lab, APEP

• Mathematical Formulation

– Laboratory, Urban, Global Modeling

• State-of-the-science Applications

– Hydrogen Infrastructure, Secondary Organic Aerosol Phase(s), Distributed Generation

• State-of-the-art Computational Equipment

– Massively Parallel Systems, Personal Clusters

Outline

• Air Quality and Energy Research at UCI

– AirUCI, CES Lab, APEP

• Mathematical Formulation

– Laboratory, Urban, Global Modeling

• State-of-the-science Applications

– Hydrogen Infrastructure, Secondary Organic Aerosol Phase(s), Distributed Generation

• State-of-the-art Computational Equipment

– Massively Parallel Systems, Personal Clusters

Atmospheric

Integrated Research

at UCI

(AirUCI)

Air Quality and Energy Research at UCI

Computational Environmental

Sciences Lab (CESLab)

Advanced Power

& Energy Program

(APEP)

AirUCI Atmospheric Integrated Research at UCI

APEP

CES Lab

Outline

• Air Quality and Energy Research at UCI

– AirUCI, CES Lab, APEP

• Mathematical Formulation

– Laboratory, Urban, Global Modeling

• State-of-the-science Applications

– Hydrogen Infrastructure, Secondary Organic Aerosol Phase(s), Distributed Generation

• State-of-the-art Computational Equipment

– Massively Parallel Systems, Personal Clusters

Mathematical Foundation

Source: Dabdub and Seinfeld, Parallel Computing, 22 (1995)

Source: Knipping et al., Science, 288 (2000)

Modeling laboratory chambers

150 m

1100 m

40 m 0 m

310 m

670 m

80 Cells

30 Cells

123 Gas Species 296 Aerosols: 37 species, 8 sizes 361 Reactions

Each Cell: 5 x 5 km2

Modeling the urban atmosphere

Source: Vutukuru and Dabdub, Atmospheric Environment, 42 (2008)

Global aerosol modeling

Sulf

ate

Source: Rodriguez and Dabdub, J. Geophys. Res., 109 (2004)

Outline

• Air Quality and Energy Research at UCI

– AirUCI, CES Lab, APEP

• Mathematical Formulation

– Laboratory, Urban, Global Modeling

• State-of-the-science Applications

– Hydrogen Infrastructure, Secondary Organic Aerosol Phase(s), Distributed Generation

• State-of-the-art Computational Equipment

– Massively Parallel Systems, Personal Clusters

Application:

Hydrogen Infrasctructure

Geographic information systems (GIS) data are

utilized to determine realistic sites for various

components of hydrogen infrastructure at a high

level of spatial and temporal resolution.

Source: International Journal of Hydrogen Energy 36, (2011)

Application:

What are the phases of SOA?

Source: Proc. of National Academy of Sciences 109, (2012)

Effects of Aerosol Liquid-Liquid Separation on Heterogeneous Hydrolysis of N2O5

Impact on N2O5, NOX and O3 concentrations

RC

RP

l

gcore

gcoat, Horg, Dorg

SO42-

SO42-

NO3-

NO3-

OA

OA

OA

OA

H2O

H2O

H2O

H2ON2O5

N2O5,(g) + H2O(l) → 2 HNO3,(l)

Central vs. Distributed Generation

Solar

Fuel Cell Gas Turbine

Microturbine

Application: Air Quality Impacts of DG

Distributed Generation (DG)

1100 m

40 m 150 m

0 m

310 m

670 m

123 Gas Species 296 Aerosols: 37 species, 8 sizes 361 Reactions

Each Cell: 5 x 5 km2

3-D Air Quality Model

Air Quality (AQ) Impacts

?

? ?

?

?

Introduce new emissions

Determine spatial/temporal

AQ impacts

Feedback to Regulatory Agencies

Aggregate DG power: 7-45 % of increased peak demand

Emission specifications: CARB, BACT, out-of-compliance

Emissions displaced (CHP): Zero, maximum, and ‘realistic’ displacement levels

Spatial distribution of DG: Based on land-use information

DG duty cycle: Sector based duty cycle

DG technology allocation: Market studies available in the literature

DG

Technology

Allocation

Spatial

Distribution

DG Duty

Cycle

Emissions

Displaced

Emission

Specifications

Other

Estimates

Aggregate

DG Power

The collective insight from air quality simulation of all above scenarios provides a comprehensive picture of DG impacts

Parameters that define a DG Scenario

GIS Data

Low Density Res. Medium to High Density Res. Industrial

Commercial Agriculture Others

Low Density Res. Medium to High Density Res. Industrial

Commercial Agriculture Others

Low Density Res.Low Density Res. Medium to High Density Res.Medium to High Density Res. IndustrialIndustrial

CommercialCommercial AgricultureAgriculture OthersOthers

Source: Southern California Association of Governments

Central Los Angeles

Baseline Air Quality in the SoCAB Baseline Emissions: Based upon 2023 emissions inventory (2007

AQMP):

– NOX emissions: 114 tpd

– VOC emissions: 420 tpd

Peak O3 24-hour average PM2.5

ppb mg/m3

Scenario: ICE Emitting at BACT Levels

• DG installed capacity is 2054 MW (~18% of the increase demand from 2007 to 2030)

• Emissions of NOX increase by 9% due to DG

• Increases in peak O3 and 24-hour PM2.5 are up to 5 ppb and 3 mg/m3

ICE-Baseline: DO3 peak ICE-Baseline: DPM2.5 24h average

ppb mg/m3

Outline

• Air Quality and Energy Research at UCI

– AirUCI, CES Lab, APEP

• Mathematical Formulation

– Laboratory, Urban, Global Modeling

• State-of-the-science Applications

– Hydrogen Infrastructure, Secondary Organic Aerosol Phase(s), Distributed Generation

• State-of-the-art Computational Equipment

– Massively Parallel Systems, Personal Clusters

• Dual-core IBM 64-bit PowerPC 970MP processors • Peak performance: 94.21 Teraflop • Memory: 20 TB of RAM and 280 TB of external

10

,24

0 C

PU

s

Mare Nostrum. Barcelona Supercomputing Center.

Personal Supercomputing Resources

UC Irvine, 2006

Group clusters are incorporated into UCI’s “Medium Performance Cluster” (MPC) maintained by Network & Academic Computing Services

•The Dabdub group currently has ~200 processors in MPC

•AMD Opteron processors 2.6 GHz

•Memory: ( 2 DIMMs @ 2GB each ) 4 GB

•Network: Broadcom BCM5704C GigE connections.

Today’s 48-Core Nodes

• 4 Physical CPUs per node (each CPU has 12 Cores ) • AMD 6176 Opteron twelve-core 2.3GHz • 16 sticks of 4GB DDR3 memory - 64GB memory

UC Irvine, 2012

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