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At least 361 records · Page 20

Contributions To Studies of Cp Violation and Hadronic Physics with the Babar Collaboration (Final Report)

The University of Louisville High Energy Physics group has undertaken a long-term effort in understanding baryon production in elementary particle processes in the 10 GeV energy region. We have contributed significantly to the broad program of the BaBar Collaboration, particularly in support of computing, data visualization, and simulation. We report here on progress in the areas of service to the Collaboration and understanding of baryon production via measurement of inclusive hadronic particle spectra.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Laser Engineered Net Shaping Process Characterization

The thermo-mechanical characterization of additive manufacturing, specifically the Laser Engineered Net Shaping (LENS) process has become a priority research area at Los Alamos National Laboratory. The first study on LENS conducted at LANL is being conducted as collaboration between LANL and the University of Texas at Austin as research for a master’s thesis. This project takes a unique two path approach that merges both experimental and computational data in an attempt to gain further broad spectrum process knowledge of direct laser deposition as a means of additive manufacturing.

36 MATERIALS SCIENCE↗

Q-value (MeV/fission) Determination for the Advanced Test Reactor

This report documents a step-by-step procedure that can be used to calculate a Q-value for the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The Q-value calculation here is an estimate of the total energy released per fission event in the ATR driver fuel in units of MeV/fission and is recognized as a reactor-specific Q-value for the ATR. Such a Q-value is needed INL ATR reactor physicists to normalize calculated fluxes and reaction rates to measured ATR total core and lobe powers. The calculated ATR Q-value and the procedure used to calculate this value are presented in a detailed manner so as to establish a credible basis, such that this single Q-value can be used consistently among all ATR reactor physicists. A Q-value is essentially the summation of all the kinetic energy from all radiation components released from a single fission event that ends up as heat in the reactor coolant. Estimation of a Q-value for a given reactor can theoretically be very complex because it is dependent on several variables, which include (1) the materials in the reactor core, (2) the neutron energy spectrum, and (3) the mix of actinide isotopes that are being simultaneously fissioned. Since these three variables can potentially change over time or with reactor burnup, this potentially makes the Q-value a time-dependent quantity. However, for ATR, we will invoke some simplifying assumptions, based on the unique features of the ATR core and supported by neutronic calculations, which will reduce the complexity of the problem and lead to a single time-independent Q-value. Of the three variables, the materials in the core have the greatest impact on the ATR Q-value. Since the materials in the core are most important, an array of components (materials) have been carefully selected to compose a typical ATR core configuration. It should be noted that the step-by-step procedure here for calculating a reactor-specific Q-value can be applied to any nuclear reactor. In a more general procedure, if one needed to include time-dependent spectral and actinide composition changes as a function of burnup for a specific reactor, this procedure can still be used, but at discrete time steps throughout the burnup. The result will be a set of discrete Q-values as a function of burnup. However, here we will apply the procedure to the ATR, as an example, and obtain a single Q-value that is valid for the ATR reactor as a function of burnup. In the evaluated nuclear data file (ENDF), Q-values for specific actinides are known for a reasonably high degree of accuracy, especially the major uranium and plutonium isotopes. The isotopic Q-values are composed of the kinetic energy of the fission fragments and the energies of the various radiation components emitted from the fission event. One complication is the fact that some of these energy components are dependent on the incident neutron energy (EINC) that induces the fission event (neutron energy spectrum dependence). For ATR, we will estimate an average neutron energy based on the neutron energy flux weighted by the fission cross sections and use this average neutron energy value in the ENDF formulas. This neutron energy dependence is one of two dependencies that make the final ATR Q-value a reactor-specific value. The second dependency, and the most important variable for ATR, involves the materials in the core and the de-excitation radiations produced from neutron radiative capture radiation; radiation energy that becomes heat in the reactor coolant. This important dependency is discussed in detail below. The third dependency, or the mix of fissioning actinides as a function of ATR burnup, is ignored because the bulk of the fissions over a cycle are always due to U-235 in the high-enriched ATR core. In a fission event, the fission energy is partitioned between the fission fragments and the radiation components that include neutrons, gamma rays, and beta particles. The main variable that makes the calculated Q-value reactor-specific is the amount of radiative capture energy produced in the core due to prompt and delayed neutron capture in the reactor core materials and the subsequent release of nuclear binding energy in the form of de-excitation gamma radiation energy in the reactor core. This energy component, neutron radiative capture energy, is not in the ENDF, because it depends on the reactor and its core materials. The radiative capture gamma energy release can be significant, or approximately 3–12 MeV/fission depending on the materials in the reactor core (fuel materials, cladding, structural components, coolant, targets, reflector, etc.). For the ATR, the energy released from radiative capture gamma radiation is calculated to be near the middle of the 3–12 MeV range. This makes the radiative capture radiation component an important and significant contribution to the total ATR Q-value. The ATR has unique reactor features that will allow us to simplify the complex procedure for determining an ATR reactor-specific Q-value. For example, the ATR is a thermal reactor and contains high-enriched fuel (93.15 wt% U-235). Consequently, the bulk of the fissions in the ATR core from beginning-of-cycle (BOC) to end-of-cycle are from U-235. Even though U-238 makes up approximately 7% of the uranium atoms in the fuel, the number of fissions relative to U-235 is insignificant, since U-238 is fertile and ATR is a thermal reactor. The same is true for U-234 and U-236 (both fertile). The ATR’s high-enriched uranium fuel also inhibits the buildup of large quantities of plutonium isotopes. So, even though there is some buildup of U-236, Np-237, and Pu-239 in the ATR driver fuel, the impact or contribution of these isotopes fissions on the ATR Q-value is minor compared to U-235. Nonetheless, we will include fission contributions from all the major uranium isotopes (U-234, U-235, U-236, and U-238) in the determination of an average isotopic Q-value that is used in the ATR Q-value determination. Although the ATR Q-value calculated here is based on BOC conditions (fresh fuel with no higher order actinide buildup), it is believed that the ATR Q-value is relatively constant with burnup or during any given ATR power cycle (14–60 days). The reason is that the vast majority of the core driver fuel fissions are always from U-235 during the cycle. Also, since we effectively assume instantaneous energy release for the fission product gammas and beta particles and delayed neutrons from a fission event, this corresponds to equilibrium conditions for all fission product concentrations in the ATR driver fuel too. The goal of this effort was to determine a specific numerical and core-average Q-value for the recoverable energy released by a single fission event (MeV/fission) for the ATR. This calculated value has the potential to help standardize and add credibility to not only the Monte Carlo tally normalization process used by many ATR core physics analysts, but also to the normalization process for all reactor physics calculation methods involving ATR analyses. Currently, the ATR core physics analysts use slightly different Q-values. Some values are known to be conservative for specific applications. However, sometimes a more accurate Q-value is needed for the calculation in which ATR test specimens require non-conservative and as-accurate-as-possible Q-values to estimate burnups, heat rates, neutron fluxes, nuclear reaction rates, etc., where corresponding measured post-irradiation examination data provides the ultimate validation for the calculated results. A detailed Q-value procedure was developed and is outlined in this document along with numerical values calculated specifically for the determination of the ATR Q-value. This report attempts to document in some detail the calculation methodology, nuclear data, computer code, computer model, code calculated results, hand calculations, assumptions, and logic that went into the determination of the ATR Q-value.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Comprehensive, Quantitative Risk Assessment of CO 2 Geologic Sequestration (Final Technical Report)

A Quantitative Failure Modes and Effects Analysis (QFMEA) was developed to conduct comprehensive, quantitative risk assessments on CO 2 capture, transportation, and sequestration or use in deep saline aquifers, enhanced oil recovery operations, or enhanced coal bed methane operations. The model identifies and characterizes potential risks; identifies the likely failure modes, causes, effects and methods of detection; lists possible risk prevention and risk mitigation steps; estimates potential damage recovery costs, mitigation costs and costs savings resulting from mitigation; and ranks (prioritizes) risks according to the probability of failure, the severity of failure, the difficulty of early failure detection and the potential for fatalities. The QFMEA model generates the necessary information needed for effective project risk management. Diverse project information can be integrated into a concise, common format that allows comprehensive, quantitative analysis, by a cross-functional team of experts, to determine: What can possibly go wrong? How much will damage recovery cost? How can it be prevented or mitigated? What is the cost savings or benefit of prevention or mitigation? Which risks should be given highest priority for resolution? The QFMEA model can be tailored to specific projects and is applicable to new projects as well as mature projects. The model can be revised and updated as new information comes available. It accepts input from multiple sources, such as literature searches, site characterization, field data, computer simulations, analogues, process influence diagrams, probability density functions, financial analysis models, cost factors, and heuristic best practices manuals, and converts the information into a standardized format in an Excel spreadsheet. Process influence diagrams, geologic models, financial models, cost factors and an insurance schedule were developed to support the QFMEA model. Comprehensive, quantitative risk assessments were conducted on three (3) sites using the QFMEA model: (1) SACROC Northern Platform CO 2 -EOR Site in the Permian Basin, Scurry County, TX, (2) Pump Canyon CO 2 -ECBM Site in the San Juan Basin, San Juan County, NM, and (3) Farnsworth Unit CO 2 -EOR Site in the Anadarko Basin, Ochiltree County, TX. The sites were sufficiently different from each other to test the robustness of the QFMEA model.

54 ENVIRONMENTAL SCIENCES↗

Chemical Fixation of CO 2 to Acrylates Using Low-Valent Molybdenum Sources

The kinetic, mechanistic, and reactivity experiments to access the viability and possible reaction design of coupling of carbon dioxide and ethylene at a zerovalent molybdenum for the production of acrylates are described. A general model of the reaction mechanism has been outlined, including assessment of the rate limiting step in the reaction. Kinetic and computational data have valuated the influence of a range of tridentate ligand platforms on the rate of coupling. An in situ reduction and acrylate formation activity screen protocol has also been developed to aid in the technology development of this process. Portions of descriptions of the research products presented here have also been adapted with permission from journal publications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Equilibrium Temperature Profiles within Fission Product Waste Forms

We studied waste form strategies for advanced fuel cycle schemes. Several options were considered for three waste streams with the following fission products: cesium and strontium, transition metals, and lanthanides. These three waste streams may be combined or disposed separately. The decay of several isotopes will generate heat that must be accommodated by the waste form, and this heat will affect the waste loadings. To help make an informed decision on the best option, we present computational data on the equilibrium temperature of glass waste forms containing a combination of these three streams.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

ASC FY17 Implementation Plan, Rev. 1

The Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, surety, and reliability of the U.S. nuclear stockpile. The SSP uses nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. It includes stockpile surveillance, experimental research, development and engineering programs, and an appropriately scaled production capability to support stockpile requirements. This integrated national program requires the continued use of experimental facilities and programs, and the computational capabilities to support these programs. The Advanced Simulation and Computing Program (ASC) is a cornerstone of the SSP, providing simulation capabilities and computational resources that support annual stockpile assessment and certification, study advanced nuclear weapons design and manufacturing processes, analyze accident scenarios and weapons aging, and provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This requires a balance of resources, including technical staff, hardware, simulation software, and computer science solutions.

97 MATHEMATICS AND COMPUTING↗

Topology Optimization for Nonlinear Transient Applications Using a Minimally Invasive Approach (LDRD Final Report)

The purpose of this project was to devise, implement, and demonstrate a method that can use Sandia's existing analysis codes (e.g., Sierra, Alegra, the CTH hydro code) with minimal modification to generate objective function gradients for optimization-based design in transient, non-linear, coupled-physics applications. The approach uses a Moving Least Squares representation of the geometry to substantially reduce the number of geometric degrees of freedom. A Multiple-Program Multiple-Data computing model is then used to compute objective gradients via finite differencing. Details of the formulation and implementation are provided, and example applications are presented that show effectiveness and scalability of the approach.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Blockchain for High Performance Data Integrity and Provenance

Describes the development of a test bed to evaluate the the feasibility of different Blockchain mechanisms for determining the integrity of data computed on a high performance computer while limiting the degradation of performance.

99 GENERAL AND MISCELLANEOUS↗

Atomically Defined Edge-Doping of Graphene Nanoribbons for Mesoscale Electronics

The outstanding transformative potential of graphene, an infinite two-dimensional sheet of carbon atoms tightly packed into a honeycomb lattice, has been recognized mostly due to its exceptionally high electric conductivity, thermal conductivity, and tensile strength. These undeniably very desirable properties, however, represent only a very small facet of the true potential of all-sp2 carbon materials and its promise to revolutionize the field of molecular electronics. Graphene's most unusual characteristics emerge when the infinite macroscopic sheet is scaled down to nanometer dimensions. The exploration, realization, and implementation of these truly exotic magnetic and electronic properties rely on the development of innovative synthetic strategies that provide atomically precise control over the self-assembly of mesoscale objects. While traditional device architectures based on inorganic semiconductors have been fabricated using a top-down approach, we pursued a diametrically opposite strategy. Our design of a new generation of high-performance electronic materials relies on a modular bottom-up strategy. This highly multidisciplinary research program has been rooted in the synthesis of functional organic materials with precisely defined properties, their controlled assembly into hierarchical structures, and the evaluation of their performance at the molecular and the macroscopic scale. A part of this research program we have developed the chemical tools required to synthesize and to fine-tune the physical properties of graphene nanoribbons (GNR) with atomic precision. We further demonstrated that the innovative techniques and the expanded knowledge can be used to rationally tailor desired physical properties and function into nanometer-scale carbon-based electronic devices; e.g. transistors as logic gates in computing, data storage media based on electrically gated spin valves, or molecular amplifiers, all functionally integrated in atomically defined GNRs. We demonstrated the design and experimental realization of a rationally engineered graphene nanoribbon superlattice that hosts a 1D array of symmetry-protected topological states. We developed a hierarchical bottom-up fabrication strategy for graphene nanoribbons that preferentially exhibit a single heterojunction interface rather than a random statistical sequence of junctions along the ribbon. We reported the bottom-up synthesis of a series of atomically precise graphene nanoribbons featuring trigonal planar heteroatom dopants (nitrogen, oxygen, and sulfur) along the edges that induce a narrowing of the intrinsic band gap by ~0.2–0.3 eV per dopant atom. We reported the bottom-up synthesis of a graphene nanoribbon heterostructure featuring a highly tunable porphyrin quantum dot embedded at the center of a solution processable graphene nanoribbon. We reported a new technique for fabricating bottom-up graphene nanoribbon heterojunctions through a late-stage chemical transformation that results in atomically sharp heterojunction structures from a single precursor. We demonstrated the intrinsic performance enhancement of a composite material comprised of gold nanoparticles (AuNPs) embedded in a bottom-up synthesized graphene nanoribbon matrix for the electrocatalytic reduction of CO 2 . We developed a scalable, solution-based approach toward the synthesis of an exotic class of polycyclic aromatic hydrocarbons that exhibit unusual electronic and magnetic properties in the ground state. We reported the bottom-up synthesis and characterization of atomically-defined graphene nanoribbons featuring a regioregular pattern of group III dopant atoms (boron) along the backbone of the ribbon.

36 MATERIALS SCIENCE↗

Summer Proceedings 2019

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

97 MATHEMATICS AND COMPUTING↗

CSRI Summer Proceedings 2020

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program is organized by CSRI and typically includes the organization of a weekly seminar series and the publication of a summer proceedings. In 2020, the CSRI summer program was executed completely virtually; all student interns worked from home, due to the COVID-19 pandemic.

97 MATHEMATICS AND COMPUTING↗

Lessons from the COVID Era and Visions for the Future

In December 2020, the U.S. Department of Energy Office of Science convened a virtual Roundtable of its 27 operating scientific user facilities to discuss facility challenges and lessons learned during the COVID-19 pandemic as well as facility responses, best practices, and innovations that could be adopted going forward. Roundtable participants included facility staff, users, and user executive committee chairs. This report summarizes their discussions, which encompassed topics such as user research and facility operations in virtual and physically distanced contexts; user training and engagement; computation, data, and network resources; and crosscutting issues.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Advanced Cost-Effective Coal-Fired Rotating Detonation Combustor for High Efficiency Power Generation

Coal-based detonation as a means of heat addition in power generation devices is a revolutionary “out of the box” technology concept, wherein it is theoretically possible to achieve an increase in total pressure across the combustor as opposed to a loss of available energy as is the case in conventional combustion systems. Detonation is a revolutionary technology concept of pressure gain combustion that exploits pressure rise from the combustion process to augment high flow momentum and pressures. Recognizing that pressure gain combustion has become a topic of elevated national interest, high energetic modes (exergy) pressure gain combustion (PGC) systems are required. Pressure gain combustion is a key enabling technology for maintaining technological superiority in the development of advanced power generation systems. Pressure gain combustion is an innovative scheme of turbulent combustion that considerably increases thermodynamic cycle efficiencies (~10-20%). This project extends the State-of-the-Art by providing the first direct experimental and computational data of operability dynamics and performance characterization data and create the first validated Coal-Fired RDC investigations. Coal-based RDC is an innovative revolutionary technology that would result in high efficiency power generation and reduced of harmful emissions. Also, the fundamental and open source nature of the project will benefit a broader scientific and industry audience who will be able to utilize the outcomes of this project for advancing the coal-fired RDC power generation development.

01 COAL, LIGNITE, AND PEAT↗

Durable Mn-Based PGM-Free Catalysts for Polymer Electrolyte Membrane Fuel Cells

This proposed project aims to develop and evaluate novel manganese based, nitrogen-derived, PGM-free electrocatalysts (denoted as Mn-N-C) to fully address the membrane electrolyte assemblies (MEA)’s ionomer degradation issue resulting from iron. Four thrusts will be pursed in this proposed project. First, advanced first-principles computation methods will be employed to accelerate the rational catalyst design and synthesis. Second, an effective hydro-gel method will be used to maximize atomic Mn active sites embedded in carbon matrix. Next, state-of-the art methods in fuel cell companies will be used to fabricate MEAs containing the Mn-N-C catalysts. Finally, industry standards will be rigorously followed to evaluate fuel cell performance and durability of the Mn-N-C catalysts. With successful completion of the project, it is expected that the following outcomes will be achieved. (1) A set of MEAs containing the Mn-N-C catalysts and with active area large than 50 cm 2 for independent testing, (2) testing results demonstrating that the MEAs of Mn-N-C catalysts have mass activity of 0.044 A/cm 2 at 0.9 VIR-free and H 2 /air performance of 0.50 V at 1.0 A/cm 2 ; (3) fundamental understanding of the composition-structure-property relation of the PGM-free Mn- N-C catalysts, and (4) computational data, measurement data, and publications deposited into the database of ElectroCat Consortium.

08 HYDROGEN↗

Oxidation Behavior and Property Degradation of Nuclear Graphites

During its multidecade operation in the core of nuclear reactors, graphite components are subjected to aggressive and continuous exposure to a high field of ionizing and neutron irradiation, high temperature, and various types of present and postulated chemical attacks. High density, high crystallinity polygranular synthetic graphite is unique among other materials for its extraordinary capacity of resisting and adapting to the aggression inflicted by high temperature, high energy neutron bombardment and ionizing gamma radiation. But, as a carbonaceous material, even though of very high purity, graphite is reactive towards common oxidizing agents: oxygen, carbon dioxide, water. Safe operation of HTGRs relies, among other aspects, on engineered safeguard systems for efficient and continuous protection of graphite components against oxidation. Graphite oxidation behavior was, and continues to be, an important direction of theoretical and experimental research, engineering analyses, models and simulations, and design and safety regulations. The avalanche of publications, reports, experimental data, computer codes, and regulatory documents related to oxidation behavior of nuclear graphite is now accelerating to new levels, prompted by the increased interest for nuclear energy as a clean, carbon-free energy source. Even though public’s perception of nuclear energy advantages may still be influenced by the memories of past accidents of nuclear reactors from generations II and III, the community of informed scientists and engineers, regulators and statemen knows that generation IV of nuclear reactors is designed at very high safety standards, doubled by great advances of scientific knowledge and technological progress. One of routes of these recent advances is directed at better understanding of graphite oxidation behavior, its relationship with graphite manufacturing and microstructural properties, along with the effects of various environmental factors and process variables. Together, the recent progress in manufacturing, properties characterization, and modeling of intricated physical and chemical processes that concur to the oxidation behavior led to development of powerful simulation codes able to analyze various scenarios of normal operation and hypothetical off-normal events, and thus to clearly specify the allowable parameters envelopes for the designers, constructors, and operators of current and future modular HTGRs. This review begins with an introduction on manufacturing methods, structure, and properties of nuclear graphite, including basic requirements that this specialty graphite type must satisfy for nuclear use. It continues with a chapter on environmental effects on nuclear graphite, where emphasis is placed less on irradiation and much more on oxidation phenomena, their safety implications, and the basic traits of chronic and acute oxidation by air (oxygen) and water (humidity, steam). Particular attention is placed on the three graphite grades of interest for this document (IG-110, NBG-18, PCEA). A chapter on properties degradation induced by oxidation follows, with focus on density, dimensional, and mechanical properties changes. The next chapter is intended as a brief review of various approaches used for modeling of graphite oxidation behavior. It summarizes the progress of oxidation models, from the early attempts to complex computational approaches interfaced with specialized computer codes designed for nuclear reactor simulations. Last, a list is presented of knowledge gaps where more research is needed. A short summary concludes the review.

36 MATERIALS SCIENCE↗

Applying the ATOM drug discovery platform to small-molecule antivirals (Annual Report)

The objective of this project is to advance our understanding of the ML approaches needed to find the most potent inhibitor through an AI guided search that simultaneously optimizes for limited off-target safety activity and desirable pharmacokinetics (PK) properties. The methods will be tested for inhibiting SARS-CoV-2 activity through inhibition of the main protease as a demonstration, but the methodology will be developed to apply to any biothreat target using a small-molecule protein binding-based intervention, with limited experimental data. Computational experiments are conducted using our ATOM generative molecular design (GMD) loop software, which is the implementation of our AI/ML drug design pipeline.

59 BASIC BIOLOGICAL SCIENCES↗

Technoeconomic Analysis of Infrastructure Buildout Scenarios

The success of CCUS deployment in the southeast will depend on the optimized pipeline network from CO 2 point sources to geologic sinks for CO 2 storage. An optimal pipeline framework will reduce both environmental impacts and pipeline building cost. However, finding an optimal pipeline/transport infrastructure design is a non-trivial task and requires simultaneous usage of large volumes of data, computational resources, and a state-of-the-art simulator. Such a transport infrastructure model must consider point sources for CO 2 capture and associated volumes, sinks for CO 2 storage, and transportation from source to sink via pipeline networks. These considerations must be addressed simultaneously and systemically in an optimization process, in which a defined objective function (i.e., capital, variable CO 2 capture, transport, and storage cost function) is required to be minimized with the consideration of practical constraints (e.g., CO 2 flow through pipelines is less than the maximum capacity). Although optimization has been widely used in subsurface resources production and CO 2 storage, its application in large scale CCUS infrastructure design is rarely reported in the literature. SimCCS, developed by Los Alamos National Laboratory, is an open-source CCUS pipeline infrastructure design toolset that facilitates the optimization of pipeline infrastructure networks.

99 GENERAL AND MISCELLANEOUS↗