SummaryThe present work describes a parallel computational framework for carbon dioxide (CO 2 ) sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel high-performance-computing (HPC) systems. In this framework, a parallel reservoir simulator, reservoir-simulation toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, whereas the MD simulations are performed to provide the required physical parameters. Technologies from several different fields are used to make this novel coupled system work efficiently.One of the major applications of the framework is the modeling of large-scale CO 2 sequestration for long-term storage in subsurface geological formations, such as depleted oil and gas reservoirs and deep saline aquifers, which has been proposed as one of the few attractive and practical solutions to reduce CO 2 emissions and address the global-warming threat. Fine grids and accurate prediction of the properties of fluid mixtures under geological conditions are essential for accurate simulations. In this work, CO 2 sequestration is presented as a first example for coupling reservoir simulation and MD, although the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical processes in the future.Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability is observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well-demonstrated with several experiments with hundreds of millions to one billion cells.To the best of our knowledge, the present work represents the first attempt to couple reservoir simulation and molecular simulation for large-scale modeling. Because of the complexity of subsurface systems, fluid thermodynamic properties over a broad range of temperature, pressure, and composition under different geological conditions are required, although the experimental results are limited. Although equations of state can reproduce the existing experimental data within certain ranges of conditions, their extrapolation out of the experimental data range is still limited. The present framework will definitely provide better flexibility and predictability compared with conventional methods.
The present work describes a parallel computational framework for CO 2 sequestration simulation by coupling reservoir simulation and molecular dynamics (MD) on massively parallel HPC systems. In this framework, a parallel reservoir simulator, Reservoir Simulation Toolbox (RST), solves the flow and transport equations that describe the subsurface flow behavior, while the molecular dynamics simulations are performed to provide the required physical parameters. Numerous technologies from different fields are employed to make this novel coupled system work efficiently.One of the major applications of the framework is the modeling of large scale CO 2 sequestration for long-term storage in the subsurface geological formations, such as depleted reservoirs and deep saline aquifers, which has been proposed as one of the most attractive and practical solutions to reduce the CO 2 emission problem to address the global-warming threat. To effectively solve such problems, fine grids and accurate prediction of the properties of fluid mixtures are essential for accuracy. In this work, the CO 2 sequestration is presented as our first example to couple the reservoir simulation and molecular dynamics, while the framework can be extended naturally to the full multiphase multicomponent compositional flow simulation to handle more complicated physical process in the future.Accuracy and scalability analysis are performed on an IBM BlueGene/P and on an IBM BlueGene/Q, the latest IBM supercomputer. Results show good accuracy of our MD simulations compared with published data, and good scalability are observed with the massively parallel HPC systems. The performance and capacity of the proposed framework are well demonstrated with several experiments with hundreds of millions to a billion cells.To our best knowledge, the work represents the first attempt to couple the reservoir simulation and molecular simulation for large scale modeling. Due to the complexity of the subsurface systems, fluid thermodynamic properties over a broad range of temperature, pressure and composition under different geological conditions are required, for which the experimental results are limited. Although equations of state can reproduce the existing experimental data within certain ranges of conditions, their extrapolation out of the experimental data range is still limited. The presented framework will definitely provide better flexibility and predictability compared with conventional methods.
PPy/aluminum flake composite pigment was synthesized in an aqueous chemical deposition reaction with catechol, phloroglucide, pyrrole, and ammonium persulfate. The pigment was then incorporated into an epoxy binder and was sprayed applied to sand blasted and degreased aluminum 2024 T3 panels. The panels were then exposed to ASTM B117 salt spray to determine how the PPy/Al flake composite would perform as a corrosion inhibitor. The panels were monitored using linear polarization (LP), scanning vibrating electrode (SVET), and coupling current measurements. From the results, it is apparent that the aluminum flake synthesized without polypyrrole afforded some cathodic protection to aluminum 2024 T3; however, the polypyrrole further activates the aluminum flake surface.
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