DISCLAIMER, This report was prepared as an account of work sponsored by an agency of the. United States Government Neither the United States Government nor any. agency thereof nor Battelle Memorial Institute nor any of their employees. makes any warranty express or implied or assumes any legal liability or. responsibility for the accuracy completeness or usefulness of any. information apparatus product or process disclosed or represents that. its use would not infringe privately owned rights Reference herein to any. specific commercial product process or service by trade name trademark. manufacturer or otherwise does not necessarily constitute or imply its. endorsement recommendation or favoring by the United States Government. or any agency thereof or Battelle Memorial Institute The views and opinions. of authors expressed herein do not necessarily state or reflect those of the. United States Government or any agency thereof, PACIFIC NORTHWEST NATIONAL LABORATORY. operated by, UNITED STATES DEPARTMENT OF ENERGY, under Contract DE AC05 76RL01830. Printed in the United States of America, Available to DOE and DOE contractors from the. Office of Scientific and Technical Information, P O Box 62 Oak Ridge TN 37831 0062. ph 865 576 8401, fax 865 576 5728, email reports adonis osti gov. Available to the public from the National Technical Information Service. U S Department of Commerce 5285 Port Royal Rd Springfield VA 22161. ph 800 553 6847, fax 703 605 6900, email orders ntis fedworld gov. online ordering http www ntis gov ordering htm, This document was printed on recycled paper. PNNL 15782, Subsurface Transport Over Multiple Phases. Version 4 0, User s Guide, Prepared for, the U S Department of Energy. under Contract DE AC05 76RL01830, Pacific Northwest National Laboratory. Richland Washington 99352, This guide describes the general use input file formatting compilation and execution of the. Subsurface Transport Over Multiple Phases STOMP simulator a scientific tool for analyzing single and. multiple phase subsurface flow and transport A description of the simulator s governing equations. constitutive functions and numerical solution algorithms are provided in a companion theory guide In. writing these guides for the STOMP simulator the authors have assumed that the reader comprehends. concepts and theories associated with multiple phase hydrology heat transfer thermodynamics. radioactive chain decay and relative permeability saturation capillary pressure constitutive relations The. authors further assume that the reader is familiar with the computing environment on which they plan to. compile and execute the STOMP simulator, Source codes for the sequential versions of the simulator are available in pure FORTRAN 77 or. mixed FORTRAN 77 90 forms The pure FORTRAN 77 source code form requires a parameters file to. define the memory requirements for the array elements The mixed FORTRAN 77 90 form of the source. code uses dynamic memory allocation to define memory requirements based on a FORTRAN 90. preprocessor STEP that reads the input files, The simulator utilizes a variable source code configuration which allows the execution memory and. speed to be tailored to the problem specifics and essentially requires that the source code be assembled. and compiled through a software maintenance utility The memory requirements for executing the. simulator depend on the complexity of physical system to be modeled and the size and dimensionality of. the computational domain Likewise execution speed depends on the problem complexity size and. dimensionality of the computational domain and computer performance. Selected operational modes of the STOMP simulator are available for scalable execution on multiple. processor i e parallel computers These versions of the simulator are written in pure FORTRAN 90. with imbedded directives that are interpreted by a FORTRAN preprocessor Without the preprocessor. the scalable version of the simulator can be executed sequentially on a single processor computer The. scalable versions of the STOMP modes carry the Sc designator on the operational mode name For. example STOMP WCS Sc is the scalable version of the STOMP WCS Water CO2 Salt mode. A separate mode containing an evaporation model as a boundary condition on the upper surface of the. computation domain has also been included This mode STOMP WAE B Water Air Energy Barriers. can be viewed as an extension of the STOMP WAE Water Air Energy mode Details of this particular. mode are outlined by Ward et al 2005, STOMP V4 0 includes the reactive transport module ECKEChem Equilibrium Conservation Kinetic. Equation Chemistry for the STOMP W Water and STOMP WCS Water CO2 Salt modes For this. particular module the R designator is included in the operational mode name e g STOMP W R. STOMP WCS R Sc This mode is described in detail by White and McGrail 2005. For all operational modes and processor implementations the memory requirements for executing the. simulator depend on the complexity of physical system to be modeled and the size and dimensionality of. the computational domain Likewise execution speed depends on the problem complexity size and. dimensionality of the computational domain and computer performance. Additional information about the simulator can be found on the STOMP webpage. http stomp pnl gov The website includes an introductory short course with problems ranging from. simple one dimensional saturated flow to complex multiphase system computations. The STOMP Subsurface Transport Over Multiple Phases simulator has been developed by the. Pacific Northwest National Laboratory for modeling subsurface flow and transport systems and. remediation technologies The development of the STOMP simulator started when the U S Department. of Energy through the Office of Technology Development requested the demonstration of remediation. technologies for the cleanup of volatile organic compounds and associated radionuclides within the soil. and groundwater at arid sites This demonstration program called the VOC Arid Soils Integrated. Demonstration Program Arid ID has been initially directed at a volume of unsaturated and saturated. soil contaminated with carbon tetrachloride on the Hanford Site near Richland Washington A principal. subtask of the Arid ID program involved the development of an integrated engineering simulator to. evaluate the effectiveness and efficiency of various remediation technologies The intended users of the. engineering simulator include scientists and engineers who are investigating hydrologic and multifluid. flow phenomena associated with remediation technologies Principal design goals for the engineering. simulator include broad applicability verified algorithms quality assurance controls and validated. simulations against laboratory and field scale experiments An important goal for the simulator. development subtask involved the ability to scale laboratory and field scale experiments to full scale. remediation technologies and to transfer acquired technology to other arid sites. The STOMP simulator s fundamental purpose is to produce numerical predictions of thermal and. hydrogeologic flow and transport phenomena in variably saturated subsurface environments which are. contaminated with volatile or non volatile organic compounds The STOMP simulator is written in the. FORTRAN 77 and 90 languages following American National Standards Institute ANSI standards. The simulator utilizes a variable source code configuration which allows the execution memory and. speed be tailored to the problem specifics and essentially requires that the source code be assembled and. compiled through a software maintenance utility Auxiliary applications include numerical predictions of. solute transport processes including reactive transport Quantitative predictions from the STOMP. simulator are generated from the numerical solution of partial differential equations that describe. subsurface environment transport phenomena Description of the contaminated subsurface environment. is founded on governing conservation equations and constitutive functions Governing coupled flow. equations are partial differential equations for the conservation of water mass air mass CO2 mass CH4. mass volatile organic compound mass salt mass and thermal energy Constitutive functions relate. primary variables to secondary variables Solution of the governing partial differential equations occurs. by the integral volume finite difference method The governing equations that describe thermal and. hydrogeological flow processes are solved simultaneously using Newton Raphson iteration to resolve the. non linearities in the governing equations Governing transport equations are partial differential. equations for the conservation of solute mass Solute mass conservation governing equations are solved. sequentially following the solution of the coupled flow equations. In STOMP V4 0 a separate mode containing an evaporation model as a boundary condition on the. upper surface of the computation domain has been included This mode STOMP WAE B Water Air. Energy Barriers can be viewed as an extension of the STOMP WAE Water Air Energy mode The. extension provides the needed scientific tool to design and evaluate barriers The model calculates water. mass air mass and thermal energy across a boundary surface and water transport between the subsurface. and atmosphere The STOMP WAE B addendum Ward et al 2005 provides a detailed description of. This version of STOMP includes the recently Pacific Northwest National Laboratory developed batch. geochemistry solution module ECKEChem Equilibrium Conservation Kinetic Equation Chemistry. The ECKEChem batch chemistry module was developed in a fashion that would allow its implementation. into all operational modes of the STOMP simulator making it a more versatile chemistry component. Additionally this approach allows for verification of the ECKEChem module against more classical. reactive transport problems involving aqueous systems Currently the ECKEChem package has been. implemented in the STOMP W R and STOMP WCS R modes. The fundamental objective in developing the ECKEChem module was to embody a systematic. procedure for converting geochemical systems for mixed equilibrium and kinetic reactions into a system. of non linear equations This objective has been realized through a recently developed general paradigm. for modeling reactive chemicals in batch systems which has been coded into a preprocessor for. BIOGEOCHEM To couple this processor to the STOMP simulator a conversion program. BioGeoChemTo was written in Perl that reads the preprocessor output and converts it into STOMP. simulator input format Details of the ECKEChem module can be found in White and McGrail 2005. A third major addition to this version of the simulator is the potential to conduct parallel simulations. These versions of the simulator are written in pure FORTRAN 90 with imbedded directives that are. interpreted by a FORTRAN preprocessor, Acknowledgments. This work was partly supported by the Remediation and Closure Science Project funded through the. U S Department of Energy s DOE s Richland Operations Office The continued development of the. STOMP simulator in its sequential and parallel implementations has been funded by the Laboratory. PNNL Directed Research and Development LDRD program at the PNNL In particular development. of a scalable implementation has been funded through the Computational Science and Engineering. Initiative and development of new operational modes for modeling carbon dioxide sequestration has been. supported through the Carbon Management Initiative The LDRD at the PNNL is a productive and. efficient program that develops technical capabilities for solving complex technical problems that are. important to DOE and to the nation DOE Order 413 2A sets forth the DOE s LDRD policy and. guidelines for DOE multiprogram laboratories and authorizes the national laboratories to allocate up to 6. percent of their operating budgets to fund the program. The development of the STOMP WAE B Water Air Energy Barriers mode was partially supported. by Fluor Hanford Inc through its technology management in the Groundwater Remediation Project. The development of STOMP WCMSE i e Water CO2 CH4 Salt Energy operational mode or. STOMP HYD was partially supported by the Arctic Energy Technology Development Laboratory. Development verification and documentation of the ECKEChem reactive transport module for the. STOMP simulator by the Pacific Northwest National Laboratory PNNL was funded by DOE National. Energy Technology Laboratory NETL and Zero Emissions Research and Technology ZERT project. Preface iii, Acknowledgments vii, 1 0 Introduction 1 1. 2 0 Fundamentals 2 1, 2 1 Scope and Output 2 1, 2 2 Operational Modes 2 5. 3 0 Code Design 3 1, 3 1 Flow Path 3 1, 3 2 Subroutines 3 8. 3 3 Variables 3 8, 4 0 Input File 4 1, 4 1 Input File Structure 4 1. 4 2 Formatting and Notation 4 4, 4 3 Units 4 4, 4 4 Card Descriptions 4 7. 4 4 1 Atmospheric Conditions Card 4 2, 4 4 2 Aqueous Relative Permeability Function Cards 4 2. 4 4 3 Aqueous Species Card 4 3, 4 4 4 Boundary Conditions Card 4 3. 4 4 5 Conservation Equations Card 4 5, 4 4 6 Directional Aqueous Relative Permeability Card 4 6. 4 4 7 Dissolved Oil Transport Card 4 6, 4 4 8 Equilibrium Equations Card 4 6. subsurface environment transport phenomena Description of the contaminated subsurface environment is founded on governing conservation equations and constitutive functions Governing coupled flow equations are partial differential equations for the conservation of water mass air mass CO2 mass CH4

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