Environmental Fate Of Chemical Warfare Agents: Agent Fate Modeling
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1 Environmental Fate Of Chemical Warfare Agents: Agent Fate Modeling Mr. William Kilpatrick AFRL/HEPC-CBD (937) , DSN November 2004
2 Report Documentation Page Form Approved OMB No Public reporting burden for the collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden, to Washington Headquarters Services, Directorate for Information Operations and Reports, 1215 Jefferson Davis Highway, Suite 1204, Arlington VA Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to a penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. 1. REPORT DATE 15 NOV REPORT TYPE N/A 3. DATES COVERED - 4. TITLE AND SUBTITLE Environmental Fate Of Chemical Warfare Agents: Agent Fate Modeling 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) AFRL/HEPC-CBD 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES) 10. SPONSOR/MONITOR S ACRONYM(S) 12. DISTRIBUTION/AVAILABILITY STATEMENT Approved for public release, distribution unlimited 11. SPONSOR/MONITOR S REPORT NUMBER(S) 13. SUPPLEMENTARY NOTES See also ADM001849, 2004 Scientific Conference on Chemical and Biological Defense Research. Held in Hunt Valley, Maryland on November 2004., The original document contains color images. 14. ABSTRACT 15. SUBJECT TERMS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU a. REPORT unclassified b. ABSTRACT unclassified c. THIS PAGE unclassified 18. NUMBER OF PAGES 15 19a. NAME OF RESPONSIBLE PERSON Standard Form 298 (Rev. 8-98) Prescribed by ANSI Std Z39-18
3 Program Objectives/Payoffs Objectives: Measure and understand the physico-chemical processes of CW agents on surfaces in order to predict their persistence and fate in operational scenarios via agent fate models. Payoffs: Support research and acquisition decisions of all capability areas: detection, protection, decontamination Support and improve Operational Risk Management decisions based on inhalation and contact hazard. JFOC - Battle Management: Battlespace Analysis and Planning Augments operational and mission area analysis tools such as Joint Effects Model (JEM) and Joint Operational Effects Federation (JOEF)
4 Agent Fate Modeling Improve prediction of CWA secondary evaporation and liquid contact & pickup CWA Hazard Prediction Model Release Initial Vapor Wind Liquid Drops Evaporation Liquid Deposition Secondary Vapor Vapor from Falling Drops Hazard Challenge - threat -dissemination - evaporation -T&D Toxicity Exposure Protection Risk Larger Droplets Smaller Droplets
5 Model Development Approach Concurrently Pursuing Wide Range of Modeling Approaches Semi-Empirical Model Is Contractual Requirement How Data Is Used Data used to define response Data used to understand response Model Type Empirical (fit to data) Semi-empirical (theory with empiricism) Theoretical (first principles) Model Type Examples Regression Chinn PR2515 Roberts STP 386 VLSTRACK FOA
6 Agent Fate Data Needs Major factors Agent, substrate, temperature, wind speed, humidity, droplet size 3 classical agents Substrates: asphalt, concrete, grass, sand, soil 3 factor levels for environmental conditions Curvilinear effects Based on operational data Full factorial matrix > 10,000 experiments Experimental design trims to about 1300 experiments Additional investigations to further reduce test matrix Need comprehensive high quality data Dropsize (µm) Temp (C) Rel Humidity (%) 0.5 m/s 3.0 m/s 6.0 m/s
7 Current State of Agent Fate Data Deficiencies of Existing Data Points: Sparse No coordination between tests Limited test duration No repeatability Missing data Illegible source material Antiquated test equipment Significance versus quantification testing Less than 400 usable live agent fate experiments exist Agent A B C D E F Circa 1999 Temp Surface ( C) Grass Sand Soil Concrete Asphalt 0 no data no data no data no data no data 15 no data no data no data no data no data no data 2 2 > 30 no data 6 no data no data 1 no data 1 no data 15 no data no data no data no data no data no data 2 2 > 30 no data 6 no data no data no data no data no data no data 15 no data 1 no data no data no data > no data no data no data 0 no data no data no data no data no data 15 no data no data no data no data no data 30 no data 5 no data no data no data > 30 no data 2 no data no data no data 0 no data 3 no data no data no data 15 no data 1 no data no data no data > no data no data 0 no data no data no data 16 no data 15 2 no data no data > 30 no data no data no data 4 no data Agent Fate Program will start to fill the holes in this matrix (Comprehensive, systematic, and integrated program)
8 State Of Data At End Of Program Program Provides Comprehensive Data Set For 3 Classical Agents Agent A B C D E F Temp Surface ( C) Grass Sand Soil Concrete Asphalt 0 no data no data no data no data no data 15 no data no data no data no data no data no data 2 2 > 30 no data 6 no data no data 1 no data 1 no data 15 no data no data no data no data no data no data 2 2 > 30 no data 6 no data > 30 0 no data no data no data no data no data 15 no data no data no data no data no data 30 no data 5 no data no data no data > 30 no data 2 no data no data no data 0 no data 3 no data no data no data > > 30 Data added via Agent Fate Program
9 Agent Fate Testing Multiple levels of agent fate test data needed for model development Wind Tunnel Tests Outdoor Trials - Controlled environment - Factor effects on evaporation - Primary source of model development data - Limited scrutiny on agent/substrate interaction effects Lab Experiments - Ground truth - Correct wind tunnel model - Validate field model - Agent/substrate interaction - ID substrate parameters affecting evaporation - Expands WT model to surfaces beyond those tested
10 Semi-Empirical Evaporation Model Droplet-based physics model with empirical fit to data F 1 Droplet F 2 F 3 Absorbed liquid F1 = mass transfer - primary evaporation F2 = mass transfer - absorption F3 = mass transfer - desorption F4 = mass transfer - decomposition F 4 Substrate Approach: Droplet-based evaporation Segregate mass transfer into constituent components Add key physico-chemical processes Calibrate unknown model parameters to empirical data Limited model inputs with extensibility
11 Non-Porous Surface Evaporation Model CAP, Constant Base CAP, Constant Angle Drop std weight initial drop mg agent HD Drop-Surface contact angle degree Drop-Air temperature C diffusion layer mm Air pressure atm volume [ µl ] Volume constant Angle Volume constant Base Volume cap absorbed: 'base only' Volume cap absorbed: 'base + cap' Volume torus absorbed: 'base only' Volume torus absorbed: 'base + torus' 100 drop model - Constant Base :00 4:48 9:36 14:24 19:12 24:00 28:48 time [ h:mm ]
12 Non-Porous Surface Evaporation Model Example 100% 90% HD On Glass HD on glass - from Netherlands wind tunnel at TNO 120 drop experiment 18 may sample 1 - fit 95% 100 drop model - constant base - fit 95% 80% 70% CAP, Constant Base Volume [%] 60% 50% 40% 30% 20% 10% 0% 0:00 2:24 4:48 7:12 9:36 12:00 14:24 Time [h:mm]
13 Porous Surface Evaporation Model 100% 90% HD On Sand HD on sand - Netherlands wind tunnel at TNO 42 drop experiment 10 november 2000, sample 2 Single drop model - 1/2 Torus filled - both surfaces - fit 80% Single drop model - Spherical Cap - both surfaces - fit 80% Volume [%] 80% 70% 60% 50% 40% Drop weight initial drop 6.57 mg agent HD Drop-Surface contact angle 8.0 degree Drop-Air temperature C diffusion layer 0.50 mm Substrate 1-porosity 0.60 volume fraction solid fill fraction 0.90 volume fraction gas phase Air pressure 0.97 atm base + torus evaporation, HALF FILLED TORUS base + cap evaporating equally, constant contact angle 30% 20% 10% 0% 0:00 2:24 4:48 7:12 9:36 12:00 14:24 Time [h:mm]
14 Wind Tunnel Model To Field Model Field trials contain effects not accounted for in wind tunnel model so when you plug field trial observation data into wind tunnel model there are differences RMF Difference is noted by Time exp (RMF) / Time model (RMF) - Ratio = 1 exp and model agree, < 1 model overpredicts, > 1 model underpredicts Can adjust prediction to match experiment (if error is systematic) Field model is correction of wind tunnel model to achieve agreement with experimental observation Model based on tunnel Field Experiment T experiment T model time
15 Personnel transports Munitions Support Equipment Facilities -Sensor deployment -NBC Tasks -Support Services -Aircraft/ship/ equipment Tturnaround -Aircraft/ship/ equipment Maintenance -Detections -Alerts -NBC First Responses -Medical Responses -Crews -Mission Capable equip -Surviving facilities JWARN Agent Fate Technology Transition Agent Fate Program Products Technical Reports Liquid Contact & Pickup Model Evaporation Model JEM Effects Scenarios Weapons Effect MS&A Transport & Diffusion M&S Challenge Toxicity MS&A JPEO-CBD (JPMIS) GCSS Resources Aircraft/ ship Spare Parts NBC supplies Building Materials Chem /Bio Encumbrance Execution Support Impacts on execution Test and/or Simulations NBC OPERATIONAL PLANNING CAPABILITY JOEF Casualties Operational Capability JOEF JEM WARFIGHTER TTPs CCW-CONOPs Decision-Aid Tools Persistence Tools ORM Agent Fate Data OTHER AREAS OF CBDP JSTO JRO JTE CHEMRAT
16 Summary DTO objective is to develop better persistence models Improve secondary evaporation and liquid contact/pickup models Pursuing empirical, semi-empirical, and theoretical model development efforts Semi-empirical model is contractual requirement Wide range of indoor/outdoor persistence testing and analytical chemistry needed to develop models Non-porous semi-empirical evaporation model completed Limited development of non-porous surface model Wind tunnel models must be converted to field models Models and data transition to CBDP and warfighter Evaporation model program of record is Joint Effects Model
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