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Subtask – CO 2 storage and enhanced bakken recovery research program

Small improvements in productivity could increase technically recoverable oil in the Bakken Petroleum System by billions of barrels. The use of CO 2 for enhanced oil recovery (EOR) in tight oil reservoirs is a relatively new concept. The large-scale injection of CO 2 into the Bakken would also result in the geological storage of significant amounts of CO 2 . The Energy & Environmental Research Center (EERC) has conducted laboratory and modeling activities to examine the potential for CO 2 storage and EOR in the Bakken. Specific activities included the characterization and subsequent modeling of North Dakota study areas as well as dynamic predictive simulations of possible CO 2 injection schemes to predict the potential CO 2 storage and EOR in those areas. Laboratory studies to evaluate the ability of CO 2 to remove hydrocarbons from Bakken rocks and determine minimum miscibility pressures for Bakken oil samples were conducted. Data from a CO 2 injection test conducted in the Elm Coulee area of Montana in 2009 were evaluated with an eye toward the possible application of knowledge gained to future injection tests in other areas. A first-order estimation of potential CO 2 storage capacity in the Bakken Formation in North Dakota was also conducted. Key findings of the program are as follows. The results of the research activities suggest that CO 2 may be effective in enhancing the productivity of oil from the Bakken and that the Bakken may hold the ability to geologically store between 120 Mt and 3.2 Gt of CO 2 . However, there are no clear-cut answers regarding the most effective approach for using CO 2 to improve oil productivity or the storage capacity of the Bakken. The results underscore the notion that an unconventional resource will likely require unconventional methods of both assessment and implementation when it comes to the injection of CO 2 . In particular, a better understanding of the fundamental mechanisms controlling the interactions between CO 2 , oil, and other reservoir fluids in these unique formations is necessary to develop accurate assessments of potential CO 2 storage and EOR in the Bakken. In addition, existing modeling and simulation software packages do not adequately address or incorporate the unique properties of these tight, unconventional reservoirs in terms of their impact on CO 2 behavior. These knowledge gaps can be filled by conducting scaled-up laboratory activities integrated with improved modeling and simulation techniques, the results of which will provide a robust foundation for pilot-scale field injection tests. Finally, field-based data on injection, fluid production, and long-term monitoring from pilot-scale CO 2 injection tests in the Bakken are necessary to verify and validate the findings of the laboratory- and modeling-based research efforts. This subtask was funded through the EERC–U.S. Department of Energy (DOE) Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FC26-08NT43291. Nonfederal funding was provided by the North Dakota Industrial Commission, Marathon Oil Corporation, Continental Resources Inc., and TAQA North, Ltd.

54 ENVIRONMENTAL SCIENCES↗

Subtask1.10 – CO 2 storage and enhanced bakken recovery research program

Small improvements in productivity could increase technically recoverable oil in the Bakken Petroleum System by billions of barrels. The use of CO 2 for enhanced oil recovery (EOR) in tight oil reservoirs is a relatively new concept. The large-scale injection of CO 2 into the Bakken would also result in the geological storage of significant amounts of CO 2 . The Energy & Environmental Research Center (EERC) has conducted laboratory and modeling activities to examine the potential for CO 2 storage and EOR in the Bakken. Specific activities included the characterization and subsequent modeling of North Dakota study areas as well as dynamic predictive simulations of possible CO 2 injection schemes to predict the potential CO 2 storage and EOR in those areas. Laboratory studies to evaluate the ability of CO 2 to remove hydrocarbons from Bakken rocks and determine minimum miscibility pressures for Bakken oil samples were conducted. Data from a CO 2 injection test conducted in the Elm Coulee area of Montana in 2009 were evaluated with an eye toward the possible application of knowledge gained to future injection tests in other areas. A first-order estimation of potential CO 2 storage capacity in the Bakken Formation in North Dakota was also conducted. Key findings of the program are as follows. The results of the research activities suggest that CO 2 may be effective in enhancing the productivity of oil from the Bakken and that the Bakken may hold the ability to geologically store between 120 Mt and 3.2 Gt of CO 2 . However, there are no clear-cut answers regarding the most effective approach for using CO 2 to improve oil productivity or the storage capacity of the Bakken. The results underscore the notion that an unconventional resource will likely require unconventional methods of both assessment and implementation when it comes to the injection of CO 2 . In particular, a better understanding of the fundamental mechanisms controlling the interactions between CO 2 , oil, and other reservoir fluids in these unique formations is necessary to develop accurate assessments of potential CO 2 storage and EOR in the Bakken. In addition, existing modeling and simulation software packages do not adequately address or incorporate the unique properties of these tight, unconventional reservoirs in terms of their impact on CO 2 behavior. These knowledge gaps can be filled by conducting scaled-up laboratory activities integrated with improved modeling and simulation techniques, the results of which will provide a robust foundation for pilot-scale field injection tests. Finally, field-based data on injection, fluid production, and long-term monitoring from pilot-scale CO 2 injection tests in the Bakken are necessary to verify and validate the findings of the laboratory- and modeling-based research efforts. This subtask was funded through the EERC–U.S. Department of Energy (DOE) Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FC26-08NT43291. Nonfederal funding was provided by the North Dakota Industrial Commission, Marathon Oil Corporation, Continental Resources Inc., and TAQA North, Ltd.

54 ENVIRONMENTAL SCIENCES↗

The spin structure of the nucleon

We review the present understanding of the spin structure of protons and neutrons, the fundamental building blocks of nuclei collectively known as nucleons. The field of nucleon spin provides a critical window for testing Quantum Chromodynamics (QCD), the gauge theory of the strong interactions since it involves fundamental aspects of hadron structure, and it can be probed in detail in experiments, particularly deep inelastic lepton scattering on polarized targets. QCD was initially probed in high energy deep inelastic lepton scattering with unpolarized beams and targets. With time, interest shifted from testing perturbative QCD to illuminating the nucleon structure itself. In fact, the spin degrees of freedom of hadrons provides an essential and detailed verification of both perturbative and nonperturbative QCD dynamics. Nucleon spin was initially thought of coming mostly from the spin of its quark constituents, based on intuition from the parton model. However, the first experiments showed that this expectation was incorrect. It is now clear that nucleon physics is much more complex, involving quark orbital angular momenta as well as gluonic and sea quark contributions. Thus, the nucleon spin structure remains a most active aspect of QCD research, involving important advances such as the developments of generalized parton distributions (GPD) and transverse momentum distributions (TMD). Elastic and inelastic lepton-proton scattering, as well as photoabsorption experiments provide various ways to investigate non-perturbative QCD. Fundamental sum rules --such as the Bjorken sum rule for polarized photoabsorption on polarized nucleons-- are also in the non-perturbative domain. This realization triggered a vigorous program to link the low energy effective hadronic description of the strong interactions to fundamental quarks and gluon degrees of freedom of QCD. This has also led to the development of holographic QCD ideas based on the AdS/CFT or gauge/gravity correspondence, a novel approach providing a well-founded semiclassical approximation to QCD. Any QCD-based model of the nucleon's spin and dynamics must also successfully account for the observed spectroscopy of hadrons. Analytic calculations of the hadron spectrum, a long sought goal of QCD research, has now being realized using light-front holography and superconformal quantum mechanics, a formalism consistent with the results from nucleon spin studies. We begin this review with a phenomenological description of nucleon structure in general and of its spin structure in particular, aimed to engage non-specialist readers. A fundamental tool is Dirac's front form and light-front quantization which provides a frame-independent, relativistic description of hadron structure and dynamics, the derivation of spin-sum rules, and a direct connection to the QCD Lagrangian. Next, we discuss the nucleon spin structure at high energy, including topics such as GPDs and TMDs, as well as nucleon spin observables sensitive to final-state interactions such as the Sivers effect. We then discuss experimental and theoretical advances in the nonperturbative domain --in particular the development of light-front holographic QCD and superconformal quantum mechanics, its predictions for the spin content of nucleons, the computation of PDFs and of hadron masses.

74 ATOMIC AND MOLECULAR PHYSICS↗

FOCAL Campaign I: Advanced Wind Turbine Control Strategies

Campaign I of the Floating Offshore-wind Controls Advanced Laboratory Experimental Program (FOCAL) aims to generate a dataset enabling the validation of aerodynamic performance of a scaled turbine mounted on a rigid tower in a fixed condition. The turbine considered in the FOCAL testing campaigns is the IEA-Wind 15MW Reference Wind Turbine. This scaled model is capable of simulating advanced blade-pitch control strategies in a high-quality wind field. The turbine is fully instrumented to record a variety of parameters in real time such as structural loads and dynamics. The test data considered was generated at the University of Maine's Harold Alfond Wind and Wave (W2) testing facility. The Load Cases (LC) considered in this testing campaign are as follows: LC 1.X - Constant wind and blade-pitch with varying rotor speeds LC 2.X - Constant wind and rotor speed with varying blade-pitch LC 3.X - Varying wind with active closed-loop control Detailed properties on the modeled system are found in the following reference: Lenfest E., Floating Offshore-wind Controls Advanced Laboratory (FOCAL) Experimental Program - Campaign I: 1:70 Model-scale Testing of the IEA-Wind 15MW Reference Turbine. UMaine ASCC Report Number 23-40-1183. Details on the results of the verification and validation are found in the following reference: Mendoza, Nicole et al., "Verification and Validation of Model-Scale Turbine Performance and Control for the IEA Wind 15 MW Reference Wind Turbine," Energies, vol. 15, no. 20, 2022, https://doi.org/10.3390/en15207649.

17 WIND ENERGY↗

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗

The potential of positron emission tomography for intratreatment dynamic lung tumor tracking: A phantom study

Purpose: This study aims to evaluate the potential and feasibility of positron emission tomography for dynamic lung tumor tracking during radiation treatment. The authors propose a center of mass (CoM) tumor tracking algorithm using gated-PET images combined with a respiratory monitor and investigate the geometric accuracy of the proposed algorithm. Methods: The proposed PET dynamic lung tumor tracking algorithm estimated the target position information through the CoM of the segmented target volume on gated PET images reconstructed from accumulated coincidence events. The information was continuously updated throughout a scan based on the assumption that real-time processing was supported (actual processing time at each frame ≈10 s). External respiratory motion and list-mode PET data were acquired from a phantom programmed to move with measured respiratory traces (external respiratory motion and internal target motion) from human subjects, for which the ground truth target position was known as a function of time. The phantom was cylindrical with six hollow sphere targets (10, 13, 17, 22, 28, and 37 mm in diameter). The measured respiratory traces consisted of two sets: (1) 1D-measured motion from ten healthy volunteers and (2) 3D-measured motion from four lung cancer patients. The authors evaluated the geometric accuracy of the proposed algorithm by quantifying estimation errors (Euclidean distance) between the actual motion of targets (1D-motion and 3D-motion traces) and CoM trajectories estimated by the proposed algorithm as a function of time. Results: The time-averaged error of 1D-motion traces over all trajectories of all targets was 1.6 mm. The error trajectories decreased with time as coincidence events were accumulated. The overall error trajectory of 1D-motion traces converged to within 2 mm in approximately 90 s. As expected, more accurate results were obtained for larger targets. For example, for the 37 mm target, the average error over all 1D-motion traces was 1.1 mm; and for the 10 mm target, the average error over all 1D-motion traces was 2.8 mm. The overall time-averaged error of 3D-motion traces was 1.6 mm, which was comparable to that of the 1D-motion traces. There were small variations in the errors between the 3D-motion traces, although the motion trajectories were very different. The accuracy of the estimates was consistent for all targets except for the smallest. Conclusions: The authors developed an algorithm for dynamic lung tumor tracking using list-mode PET data and a respiratory motion signal, and demonstrated proof-of-principle for PET-guided lung tumor tracking. The overall tracking error in phantom studies is less than 2 mm.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Hybrid-view programming of nuclear fusion simulation code in the PGAS parallel programming language XcalableMP

Recently, the Partitioned Global Address Space (PGAS) parallel programming model has emerged as a usable distributed memory programming model. XcalableMP (XMP) is a PGAS parallel programming language that extends base languages such as C and Fortran with directives in OpenMP-like style. XMP supports a global-view model that allows programmers to define global data and to map them to a set of processors, which execute the distributed global data as a single thread. In XMP, the concept of a coarray is also employed for local-view programming. In this study, we port Gyrokinetic Toroidal Code - Princeton (GTC-P), which is a three-dimensional gyrokinetic PIC code developed at Princeton University to study the microturbulence phenomenon in magnetically confined fusion plasmas, to XMP as an example of hybrid memory model coding with the global-view and local-view programming models. In local-view programming, the coarray notation is simple and intuitive compared with Message Passing Interface (MPI) programming while the performance is comparable to that of the MPI version. Thus, because the global-view programming model is suitable for expressing the data parallelism for a field of grid space data, we implement a hybrid-view version using a global-view programming model to compute the field and a local-view programming model to compute the movement of particles. Finally, the performance is degraded by 20% compared with the original MPI version, but the hybrid-view version facilitates more natural data expression for static grid space data (in the global-view model) and dynamic particle data (in the local-view model), and it also increases the readability of the code for higher productivity.

97 MATHEMATICS AND COMPUTING↗

Impact of Active Control on Passive Safety Response Characteristics of Sodium-Cooled Fast Reactors: II-Model Implementation and Simulations

Advanced reactors are often claimed to be passively safe against unprotected upset events. In common practice, these events are not considered in the context of the plant control system, i.e., the reactor is subjected to classes of unprotected upset events while the normally programmed response of the control system is assumed not to be present. However, this approach constitutes an oversimplification since, depending on the upset involving the control system, an actuator does not necessarily go in the same direction as needed for safety. In this work, dynamic simulations are performed to assess the degree to which the inherent self-regulating plant response is safe from active control system override. The simulations are meant to characterize the resilience of the plant to unprotected initiators. The initiators were represented and modeled as an actuator going to a hard limit. Consideration of failure is further limited to individual controllers as there is no cross-connect of signals between these controllers. The potential for passive safety override by the control system is then relegated to the single-input single-output controllers. Here, the results show that when the plant control system is designed by taking into account and quantifying the impact of the plant control system on accidental scenarios there is very limited opportunity for the preprogrammed response of the control system to override passive safety protection in the event of an unprotected initiator.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Development of a 6DOF robotic motion phantom for radiation therapy

Purpose: The use of medical technology capable of tracking patient motion or positioning patients along 6 degree-of-freedom (6DOF) has steadily increased in the field of radiation therapy. However, due to the complex nature of tracking and performing 6DOF motion, it is critical that such technology is properly verified to be operating within specifications in order to ensure patient safety. In this study, a robotic motion phantom is presented that can be programmed to perform highly accurate motion along any X (left–right), Y (superior–inferior), Z (anterior–posterior), pitch (around X), roll (around Y), and yaw (around Z) axes. In addition, highly synchronized motion along all axes can be performed in order to simulate the dynamic motion of a tumor in 6D. The accuracy and reproducibility of this 6D motion were characterized. Methods: An in-house designed and built 6D robotic motion phantom was constructed following the Stewart–Gough parallel kinematics platform archetype. The device was controlled using an inverse kinematics formulation, and precise movements in all 6 degrees-of-freedom (X, Y, Z, pitch, roll, and yaw) were performed, both simultaneously and separately for each degree-of-freedom. Additionally, previously recorded 6D cranial and prostate motions were effectively executed. The robotic phantom movements were verified using a 15 fps 6D infrared marker tracking system and the measured trajectories were compared quantitatively to the intended input trajectories. The workspace, maximum 6D velocity, backlash, and weight load capabilities of the system were also established. Results: Evaluation of the 6D platform demonstrated translational root mean square error (RMSE) values of 0.14, 0.22, and 0.08 mm over 20 mm in X and Y and 10 mm in Z, respectively, and rotational RMSE values of 0.16°, 0.06°, and 0.08° over 10° of pitch, roll, and yaw, respectively. The robotic stage also effectively performed controlled 6D motions, as well as reproduced cranial trajectories over 15 min, with a maximal RMSE of 0.04 mm translationally and 0.04° rotationally, and a prostate trajectory over 2 min, with a maximal RMSE of 0.06 mm translationally and 0.04° rotationally. Conclusions: This 6D robotic phantom has proven to be accurate under clinical standards and capable of reproducing tumor motion in 6D. Such functionality makes the robotic phantom usable for either quality assurance or research purposes.

60 APPLIED LIFE SCIENCES↗

Fault Tolerance Assistant (FTA): An Exception Handling Programming Model for MPI Applications

Future high-performance computing systems may face frequent failures with their rapid increase in scale and complexity. Resilience to faults has become a major challenge for large-scale applications running on supercomputers, which demands fault tolerance support for prevalent MPI applications. Among failure scenarios, process failures are one of the most severe issues as they usually lead to termination of applications. However, the widely used MPI implementations do not provide mechanisms for fault tolerance. We propose FTA-MPI (Fault Tolerance Assistant MPI), a programming model that provides support for failure detection, failure notification and recovery. Specifically, FTA-MPI exploits a try/catch model that enables failure localization and transparent recovery of process failures in MPI applications. We demonstrate FTA-MPI with synthetic applications and a molecular dynamics code CoMD, and show that FTA-MPI provides high programmability for users and enables convenient and flexible recovery of process failures.

97 MATHEMATICS AND COMPUTING↗

Final Technical Report Grant No. DE-FG02-97ER45653 Lance E. De Long, Principal Investigator, University of Kentucky Period of Performance: 09/01/97 to 05/14/15

Prior to 1997, the PI had studied the unusual upper critical magnetic field phase boundaries of several novel or exotic types of superconductors, including charge density wave materials such as NbSe 2 , organic superconductors such as κ-(ET) 2 Cu[N(CN) 2 ]Br, high-temperature oxide superconductors such as (Ba,K)BiO 3 and the cuprates, heavy fermion superconductors such as U 6 Fe, UBe 13 , URu 2 Si 2 and UPt 3 , and re-entrant Kondo alloys such as (La,Ce)Al 2 and ferromagnetic superconductors such as ErRh 4 B 4 . Most of these materials exhibited marked positive or negative curvature of H C2 (T) which could not be explained by traditional pair-breaking models. It became clear that many of these materials had very short coherence lengths that made quantized vortices highly mobile (depinned) near the phase boundary, and the fundamental, equilibrium H C2 (T) difficult to measure using finite field or current drives. These problems made the underlying physics obscure, and led to erroneous interpretations of experimental data in terms of models of exotic superconducting pairing mechanisms. Around 1995, these issues led the PI to take advantage of modern electron beam lithography techniques for patterning superconducting and ferromagnetic thin films on the nanoscale. Primarily due to strong magnetic shape anisotropy effects, EBL patterning has led to enhanced control of the spatial distribution and dynamics of topological defects such as domain walls and magnetic vortices, which can create serious energy dissipation and other limitations for modern devices. Moreover, finite size and interface effects also strongly alter phase transition temperatures and phase boundaries of superconducting and magnetic films, as well as introduce barriers to equilibration, enhanced fluctuations and alter magnetic relaxation. Geometrical frustration and spin ice behavior can also be systematically controlled in patterned film media. Film patterning thus provides an excellent tool for conducting highly-controlled, fundamental studies of cooperative phases and interactions in artificially structured condensed matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

2014 Runtime Systems Summit. Runtime Systems Report

This report summarizes runtime system challenges for exascale computing, that follow from the fundamental challenges for exascale systems that have been well studied in past reports, e.g., [6, 33, 34, 32, 24]. Some of the key exascale challenges that pertain to runtime systems include parallelism, energy efficiency, memory hierarchies, data movement, heterogeneous processors and memories, resilience, performance variability, dynamic resource allocation, performance portability, and interoperability with legacy code. In addition to summarizing these challenges, the report also outlines different approaches to addressing these significant challenges that have been pursued by research projects in the DOE-sponsored X-Stack and OS/R programs. Since there is often confusion as to what exactly the term “runtime system” refers to in the software stack, we include a section on taxonomy to clarify the terminology used by participants in these research projects. In addition, we include a section on deployment opportunities for vendors and government labs to build on the research results from these projects. Finally, this report is also intended to provide a framework for discussing future research and development investments for exascale runtime systems, and for clarifying the role of runtime systems in exascale software.

97 MATHEMATICS AND COMPUTING↗

The trends high-contrast imaging survey. VI. Discovery of a mass, age, and metallicity benchmark brown dwarf

The mass and age of substellar objects are degenerate parameters leaving the evolutionary state of brown dwarfs ambiguous without additional information. Theoretical models are normally used to help distinguish between old, massive brown dwarfs and young, low-mass brown dwarfs but these models have yet to be properly calibrated. We have carried out an infrared high-contrast imaging program with the goal of detecting substellar objects as companions to nearby stars to help break degeneracies in inferred physical properties such as mass, age, and composition. Rather than using imaging observations alone, our targets are pre-selected based on the existence of dynamical accelerations informed from years of stellar radial velocity (RV) measurements. In this paper, we present the discovery of a rare benchmark brown dwarf orbiting the nearby (d = 18.69 ± 0.19 pc), solar-type (G9V) star HD 4747 ([Fe/H] = −0.22 ± 0.04) with a projected separation of only ρ = 11.3 ± 0.2 au (θ = 0.″6). Precise Doppler measurements taken over 18 years reveal the companion’s orbit and allow us to place strong constraints on its mass using dynamics (msin i=55.3±1.9M{sub Jup}). Relative photometry (ΔK {sub s} = 9.05 ± 0.14, M{sub K{sub s}}=13.00±0.14, K{sub s}−L{sup ′}=1.34±0.46) indicates that HD 4747 B is most likely a late-type L-dwarf and, if near the L/T transition, an intriguing source for studying cloud physics, variability, and polarization. We estimate a model-dependent mass of m=72{sub −13}{sup +3} M{sub Jup} for an age of 3.3{sub −1.9}{sup +2.3} Gyr based on gyrochronology. Combining astrometric measurements with RV data, we calculate the companion dynamical mass (m=60.2±3.3M{sub Jup}) and orbit (e = 0.740 ± 0.002) directly. As a new mass, age, and metallicity benchmark, HD 4747 B will serve as a laboratory for precision astrophysics to test theoretical models that describe the emergent radiation of brown dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

A Generic Biogeochemical Module for Earth System Models: Next Generation BioGeoChemical Module (NGBGC), Version 1.0

Physical and biogeochemical processes regulate soil carbon dynamics and CO2 flux to and from atmosphere, influencing global climate changes. Integration of these processes into earth system models (e.g., community land models (CLM)), however, currently faces three major challenges: 1) extensive efforts are required to modify modeling structures and to rewrite computer programs to incorporate new or updated processes as new knowledge is being generated, 2) computational cost is prohibitively expensive to simulate biogeochemical processes in land models due to large variations in the rates of biogeochemical processes, and 3) various mathematical representations of biogeochemical processes exist to incorporate different aspects of fundamental mechanisms, but systematic evaluation of the different mathematical representations is difficult, if not possible. To address these challenges, we propose a new computational framework to easily incorporate physical and biogeochemical processes into land models. The new framework consists of a new biogeochemical module with a generic algorithm and reaction database so that new and updated processes can be incorporated into land models without the need to manually set up the ordinary differential equations to be solved numerically. The reaction database consists of processes of nutrient flow through the terrestrial ecosystems in plants, litter and soil. This framework facilitates effective comparison studies of biogeochemical cycles in an ecosystem using different conceptual models under the same land modeling framework. The approach was first implemented in CLM and benchmarked against simulations from the original CLM-CN code. A case study was then provided to demonstrate the advantages of using the new approach to incorporate a phosphorus cycle into the CLM model. To our knowledge, the phosphorus-incorporated CLM is a new model that can be used to simulate phosphorus limitation on the productivity of terrestrial ecosystems.

Fang, Yilin↗

SB6.0: The 6th International meeting on Synthetic Biology, July 9-11, 2013

The Synthetic Biology conference series (SBx.0) is the preeminent academic meeting in synthetic biology. Organized by the BioBricks Foundation, the SBx.0 conference series brings together leading researchers, students, industry executives, and policy makers from around the world to share, consider, debate, and plan efforts to make biology easier to engineer. Historically held every two years, the SBx.0 conferences are held in alternating locations in the United States, Europe, and Asia to encourage global participation and collaboration so that the ramifications of synthetic biology research and development are most likely to be safe ethical, and beneficial. On 9-11 July 2013, the 6th installment of the synthetic biology conference series (SB6.0) was held on the campus of Imperial College London (http://sb6.biobricks.org). The SB6.0 conference was attended by over 700 people, and many more were able to participate via video digital conference (http://sb6.biobricks.org/digital-conference/). Over the course of three days, the SB6.0 conference agenda included plenary sessions, workshops, and poster presentations covering topics ranging from the infrastructure needs arising when “Systematic Engineering Meets Biological Complexity” and design-led considerations for “Connecting People and Technologies” to discussions on “Engineering Biology for New Materials,” “Assessing Risk and Managing Biocontainment,” and “New Directions for Energy and Sustainability.” The $10,150 grant awarded by the U.S. Department of Energy (DE-SC0010233) to the BioBricks Foundation was used to provide partial reimbursement for the travel expenses of leading researchers from the United States to speak at the SB6.0 conference. A total of $9,450 was used to reimburse U.S. speakers for actual expenses related to the SB6.0 conference, including airfare (economy or coach only), ground transportation, hotel, and registration fees. In addition, $700 of the grant was used to offset direct administrative costs associated with selecting speakers (preparing announcements, evaluating abstract submissions) and handling travel arrangements. Leading U.S. researchers selected to speak at the SB6.0 conference included: Adam Arkin, Ph.D. Division Director of the Physical Biosciences Division at the Lawrence Berkeley National Laboratory and Professor in the Department of Bioengineering at UC Berkeley Jay Keasling, Ph.D. Professor in the Department of Bioengineering at Berkeley, Senior Faculty Scientist and Associate Laboratory Director of the Lawrence Berkeley National Laboratory, and Chief Executive Officer of the Joint BioEnergy Institute. Debra Mathews, Ph.D. Assistant Director for Science Programs for the Johns Hopkins Berman Institute of Bioethics, Assistant Professor in the Department of Pediatrics, and Affiliate Faculty in the McKusick-Nathans Institute of Genetic Medicine, Johns Hopkins School of Medicine. Richard Murray, Ph.D. Thomas E. and Doris Everhart Professor of Control & Dynamical Systems and Bioengineering at Caltech. Sarah Richardson, Ph.D. Distinguished Postdoctoral Fellow in Genomics at the Lawrence Berkeley National Laboratory and the Department of Energy Joint Genome Institute. and others (for a complete listing of speakers presenting at the SB6.0 conference see http://sb6.biobricks.org/speakers/) The SB6.0 conference was the largest synthetic biology conference to date, and highlights of the SB6.0 conference have been published in a special issue of ACS Synthetic Biology (http://pubs.acs.org/toc/asbcd6/3/3). The BioBricks Foundation appreciates the support of the U.S. Department of Energy in helping to make this most influential and important conference in the field of synthetic biology a success.

42 ENGINEERING↗

An open-source hybrid unstructured mesh - CAD fusion multiphysics analysis workflow in SALAMANDER

Plasma facing components in fusion devices will endure extreme neutron and heat fluxes. To facilitate their design using simulation tools, the open-source Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX) framework is being developed to model these components with a high-fidelity multi-physics multi-dimensional approach. It can iteratively resolve couplings between all the physics at play, from neutron radiation, to thermomechanics, to near-wall plasma dynamics. This framework is based on the Multiphysics Object Oriented Simulation Environment (MOOSE), which is developed by a collaboration of US National Laboratories since 2008, for advanced nuclear, geomechanics simulations and other applications. FENIX couples numerous simulation tools, including OpenMC, the Tritium Migration Analysis Program v8, the NekRS CFD software, and most MOOSE modules. For the coupling of radiation transport and other physics, FENIX supports a hybrid workflow between Computer Assisted Design (CAD) and unstructured mesh geometries. The CAD can be generated from skinning the unstructured mesh, to enable a coarse geometry for efficient particle transport, but still resolving the local material compositions and temperature gradients. Neutron transport is performed using DAGMC on the CAD, and Cardinal, integrated in FENIX, maps tallied quantities, such as the heat deposition or the tritium generation rates, from a tally volumetric mesh to the other physics’ unstructured mesh. This coupling was exercised on a simplified tokamak geometry, coupling neutron transport with the heat conduction equation, and on a monoblock divertor problem, coupling additionally with tritium migration. Mesh convergence studies highlight the importance of the mapping conservativeness. Coupling with thermo-mechanics is further enabled by the generalization of the approach to moving meshes. The presentation will include these coupled analysis as well as an update on status of the FENIX framework.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Trajectory Modulated Arc Therapy: A Fully Dynamic Delivery With Synchronized Couch and Gantry Motion Significantly Improves Dosimetric Indices Correlated With Poor Cosmesis in Accelerated Partial Breast Irradiation

Purpose: To develop planning and delivery capabilities for linear accelerator–based nonisocentric trajectory modulated arc therapy (TMAT) and to evaluate the benefit of TMAT for accelerated partial breast irradiation (APBI) with the patient in prone position. Methods and Materials: An optimization algorithm for volumetrically modulated arc therapy (VMAT) was generalized to allow for user-defined nonisocentric TMAT trajectories combining couch rotations and translations. After optimization, XML scripts were automatically generated to program and subsequently deliver the TMAT plans. For 10 breast patients in the prone position, TMAT and 6-field noncoplanar intensity modulated radiation therapy (IMRT) plans were generated under equivalent objectives and constraints. These plans were compared with regard to whole breast tissue volume receiving more than 100%, 80%, 50%, and 20% of the prescription dose. Results: For TMAT APBI, nonisocentric collision-free horizontal arcs with large angular span (251.5 ± 7.9°) were optimized and delivered with delivery time of ∼4.5 minutes. Percentage changes of whole breast tissue volume receiving more than 100%, 80%, 50%, and 20% of the prescription dose for TMAT relative to IMRT were −10.81% ± 6.91%, −27.81% ± 7.39%, −14.82% ± 9.67%, and 39.40% ± 10.53% (P≤.01). Conclusions: This is a first demonstration of end-to-end planning and delivery implementation of a fully dynamic APBI TMAT. Compared with IMRT, TMAT resulted in marked reduction of the breast tissue volume irradiated at high doses.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Climate-Weather Modeling Studies Using a Prototype Global Cloud-System Resolving Model: ALCF-2 Early Science Program

Clouds remain the largest source of uncertainty in our understanding of global climate change. Different aspects of the planetary cloud field can provide positive and negative feedback to the Earth’s energy balance, and clouds of course are directly implicated in changes to the planetary distribution of precipitation. A fundamental problem in our current understanding of the role of clouds in the dynamics of climate are that current resolutions do not resolve the fundamental length scales associated with clouds. We expect our understanding of the role of clouds in climate to undergo a qualitative change as the resolutions of global models begin to encompass clouds. At these resolutions (which roughly scale with the tropopause height of 10km) non-hydrostatic dynamics become significant and deep convective processes are resolved. We are poised at the threshold of being able to run global scale simulations that include direct, nonparameterized, simulations of deep convective clouds. The goal of this research is to use the Argonne Leadership Computing Facility to explore the frontier of weather prediction and climate modeling with the newly developed Geophysical Fluid Dynamics (GFDL) global cloud-resolving model. A single unified atmospheric modeling system with a cubed-sphere dynamical core and bulk cloud micro-physics running at 3.5km resolutions was run with the goal of capturing the climatology of clouds and severe storms in a warming world. The ability to reproduce historical tropical storm statistics will be used as a test of this ground-breaking model.

54 ENVIRONMENTAL SCIENCES↗