Three-Dimensional Numerical Analysis on Blade Response of a Vertical-Axis Tidal Current Turbine Under Operational Conditions
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The HIV-1 envelope (Env) spike, which consists of a compact, heterodimeric trimer of the glycoproteins gp120 and gp41, is the target of neutralizing antibodies. However, the high mutation rate of HIV-1 and plasticity of Env facilitates viral evasion from neutralizing antibodies through various mechanisms. Mutations that are distant from the antibody binding site can lead to escape, probably by changing the conformation or dynamics of Env; however, these changes are difficult to identify and define mechanistically. Here we describe a network analysis-based approach to identify potential allosteric immune evasion mechanisms using three known HIV-1 Env gp120 protein structures from two different clades, B and C. First, correlation and principal component analyses of molecular dynamics (MD) simulations identified a high degree of longdistance coupled motions that exist between functionally distant regions within the intrinsic dynamics of the gp120 core, supporting the presence of long-distance communication in the protein. Then, by integrating MD simulations with network theory, we identified the optimal and suboptimal communication pathways and modules within the gp120 core. The results unveil both strain-dependent and -independent characteristics of the communication pathways in gp120. We show that within the context of three structurally homologous gp120 cores, the optimal pathway for communication is sequence sensitive, i.e. a suboptimal pathway in one strain becomes the optimal pathway in another strain. Yet the identification of conserved elements within these communication pathways, termed inter-modular hotspots, could present a new opportunity for immunogen design, as this could be an additional mechanism that HIV-1 uses to shield vulnerable antibody targets in Env that induce neutralizing antibody breadth.
We investigate the asymptotic symmetries of Rindler space at null infinity and at the event horizon using both systematic and ad hoc methods. We find that the approaches that yield infinite-dimensional asymptotic symmetry algebras in the case of anti-de Sitter and flat spaces only give a finite-dimensional algebra for Rindler space at null infinity. We calculate the charges corresponding to these symmetries and confirm that they are finite, conserved, and integrable, and that the algebra of charges gives a representation of the asymptotic symmetry algebra. We also use relaxed boundary conditions to find infinite-dimensional asymptotic symmetry algebras for Rindler space at null infinity and at the event horizon. We compute the charges corresponding to these symmetries and confirm that they are finite and integrable. We also determine sufficient conditions for the charges to be conserved on-shell, and for the charge algebra to give a representation of the asymptotic symmetry algebra. In all cases, we find that the central extension of the charge algebra is trivial.
As the computational power of high-performance computing (HPC) facilities grows, so too does the feasibility of using first principle based simulation to study turbulent two-phase flows within complex pressurized water reactor (PWR) geometries. Direct numerical simulation (DNS), integrated with an interface capturing method, allows for the collection of high-fidelity numerical data using advanced analysis techniques. The research presented here employs the massively parallel, finite-element based, unstructured mesh code, PHASTA, to simulate a set of two-phase bubbly flows through PWR subchannel geometries including auxiliary structures (spacer grids and mixing vanes). The main objective of the presented work is to analyze bubble dynamics and turbulence interactions at varying bubble concentrations to support the development of advanced two-phase flow closure models. Turbulent two-phase flows in PWR subchannels were simulated at hydraulic Reynolds numbers of 81,000 with bubble concentrations of 3%–15% by gas volume fraction (768–3928 resolved bubbles, respectively) and compared against a 1% void fraction case (262 bubbles) that had been previously simulated. The finite element mesh utilized for the study at higher bubble concentrations was composed of 1.55 billion elements, compared to the previous study which employed 1.11 billion elements, ensuring all turbulence scales and individual bubbles within the flow are fully resolved. For each case, the resolved initial bubble size was 0.65 mm in diameter (resolved with 25 grid points across the diameter). The simulations were analyzed to find flow features such as the mean velocity profile, bubble relative velocity and the effect of the bubbles on the turbulent conditions.
This report presents enhancements to the MOOSE-based BlackBear application aimed at improving its capability to simulate welding and other thermo-mechanical manufacturing processes. Two primary avenues of improvement are pursued. First, to enhance user accessibility, we introduce a centralized default block restriction mechanism that ensures coverage checks are performed within user-specified default blocks. This default setting is applied consistently to all block-describable objects, such as variables, kernels, and more. In addition, we develop a modular action for moving heat source simulations, which integrates path file parsing, subdomain modification, and heat source kernel enforcement into a single, streamlined configuration. Second, to improve solver robustness, we implement an alternative method for assigning initial conditions to the updated active domain during the simulation, thereby enhancing convergence behavior. To validate the framework, we design and conduct several benchmark simulations, including heat conduction with progressive material addition, linear elasticity with time-dependent material deposition, and viscoplasticity model with isotropic hardening under similar conditions. Finally, we demonstrate the effectiveness of the proposed framework through large-scale thermo-mechanical welding simulations in both two and three dimensions.
Optimization of environmental restoration efforts at complex groundwater sites involves the development of a conceptual and often numerical flow and transport models. Typically, a limited number of simulations are done to assess the impact of parameter uncertainty, to evaluate remedial alternatives and develop a remedy, or to modify an existing remedy. A limited number of simulations are performed because each simulation can take upwards of several hours per simulation and until now the ability to conduct the 100's to 1000's of simulations needed to derive an optimal remedy was beyond the reach of the everyday practitioner. HGL has developed and implemented new parallel simulation and optimization methods in their software and has successfully deployed applications on high performance Cloud-based computing platforms. This advancement removes the impediment of burdensome and unpredictable runtime requirements these types of projects have typically exhibited using heuristic trial-and-error or even automated serial computation approaches. A parallel numerical solver has been added to the subsurface flow and transport simulator MODFLOW-SURFACT{sup TM} and has demonstrated reductions in solution time by as much as a factor of 9.8. This is accomplished by distributing the numerical computations of every time step over multiple processors. The integrated parallel simulation and optimization method uses the breadth and depth search approach; iteratively producing sets of tens or 100's of candidate solutions that are evaluated concurrently instead sequentially (i.e. one model evaluation at a time). Solutions within 80-100% of the globally optimal solution are regularly found expending only 5-10% of the usual computational effort using this new parallel optimization method (reducing computation effort by 10 to 20 times). Distributing optimal search runs across multiple processors additionally reduces calendar time to solutions. Practitioners evaluating multiple conceptual site models, model calibration by auto-calibration methods and remedial design by heuristics can enjoy significant reductions in model solution time by using the parallel numerical matrix solver in the physics-based simulator. Combining investigation and design analysis with breadth and depth parallel optimization methods, projects at the fringe of practical optimization, along with projects that were beyond the reach of formal optimization methods are now wholly feasible and tractable optimization problems. (authors)
The total production costs of PET bottles are significantly affected by the costs of raw material. Approximately 70 % of the total costs are spent for the raw material. Therefore, stretch-blow molding industry intends to reduce the total production costs by an optimized material efficiency. However, there is often a trade-off between an optimized material efficiency and required product properties. Due to a multitude of complex boundary conditions, the design process of new stretch-blow molded products is still a challenging task and is often based on empirical knowledge. Application of current CAE-tools supports the design process by reducing development time and costs. This paper describes an approach to determine optimized preform geometry and corresponding process parameters iteratively. The wall thickness distribution and the local stretch ratios of the blown bottle are calculated in a three-dimensional process simulation. Thereby, the wall thickness distribution is correlated with an objective function and preform geometry as well as process parameters are varied by an optimization algorithm. Taking into account the correlation between material usage, process history and resulting product properties, integrative coupled simulation steps, e.g. structural analyses or barrier simulations, are performed. The approach is applied on a 0.5 liter PET bottle of Krones AG, Neutraubling, Germany. The investigations point out that the design process can be supported by applying this simulative optimization approach. In an optimization study the total bottle weight is reduced from 18.5 g to 15.5 g. The validation of the computed results is in progress.
Due to the complex behavior of tokamak plasmas and the importance of optimizing performance while avoiding instabilities and machine limits, plasma control algorithms are becoming increasingly dependent on sophisticated model-based control approaches. It is anticipated that the use of integrated modeling codes in the model-based control design process will reduce the amount of experimental time needed to implement new control algorithms by facilitating development of control-oriented models and enabling higher-fidelity closed-loop simulations. In this work, a reduced model is developed from a series of TRANSP simulations and is used to develop a model predictive control (MPC) algorithm for controlling important equilibrium parameters in KSTAR [1] discharges. The control algorithm uses the KSTAR neutral beam injection system and the target plasma current and plasma boundary as actuators, and optimizes the plasma stored energy, loop voltage, and internal inductance while avoiding constraints that could lead to disruptions. Higher fidelity testing of the control algorithm is performed using a flexible framework for enabling external processes to actively control plasma parameters in TRANSP simulations. Furthermore, closed-loop simulations demonstrate the ability of the control algorithm to respond to disturbances in density and confinement, handle actuator failures, and move the discharge to high non-inductive fraction conditions.
Mesoscale convective systems (MCSs) and isolated deep convection (IDC) significantly influence local weather conditions and the hydrological cycle across the United States. Their future changes under warming is critical to the society. However, the exact impacts of thermodynamic environmental changes on them are difficult to resolve using climate model simulations which integrate both dynamic and thermodynamic factors. This study explores a theoretical modeling approach to isolate environmental thermodynamic effects on their future changes through a case study. For a 50-day period during the 2020 summer, a pair of convection-permitting model simulations indicate contrasting changes in MCSs and IDC between inland and coastal regions under pseudo global warming. Driven by the thermodynamic environments of these simulations, a single-column parcel model indicates a decrease in the frequency of IDC occurrences, along with increases in duration and precipitation amount under warming, attributable to rising most unstable convective available potential energy (MUCAPE), convective inhibition (MUCIN), and precipitable water (PW). A multi-column parcel model reveals contrasting changes in the frequency and mean area of MCSs between inland and coastal regions, underscoring the increase in mean MUCIN over inland regions and increases in mean MUCAPE and PW over coastal regions. The increase in mean MCS area over inland regions is linked to the interplay between accelerated gust fronts and enhanced subsidence strength, which is further traced to the unchanged mean MUCIN but increased mean MUCAPE in large-scale environments. In conclusion, these case study results suggest a major role of thermodynamic environmental changes in controlling characteristics of MCSs and IDC under warming.
Ice-based thermal energy storage systems are widely utilized for cooling and managing peak electrical demand globally, offering daily or weekly storage capabilities for both individual homes and larger office buildings. However, scaling these systems for district-level cooling or integrating them with renewable energy sources presents challenges, especially in accommodating larger volumes and addressing seasonal storage requirements in densely populated urban areas. This paper proposes a novel solution by evaluating subsurface ice-based thermal energy storage, in which the underground is subjected to seasonal freeze/thaw cycles. However, these cycles may influence ground behavior, affecting pore pressure and inducing ground movement. To systematically investigate these challenges, we enhance the TOUGH-FLAC simulator by integrating water/ice phase change capabilities and updating the effective stress–strain constitutive relation. Both modifications are validated against analytical solutions or experimental data. Through numerical simulations spanning a decade with ten seasonal freeze/thaw cycles, we evaluate the performance and long-term stability of a generic subsurface ice-based thermal energy storage system, considering factors such as ground permeability, freezing pipe spacing, freeze/thaw damage, and glycol solution temperature. The simulations indicate that ice formation induces pore pressure variations that drive seasonal surface heave and settlement, controlled by ground permeability, pipe spacing, and glycol solution temperature, along with tensile and localized shear deformation around freeze pipes. This highlights the need for accurate ground property characterization and geomechanical analysis for subsurface ice-based thermal energy storage.
In Light Water Reactor (LWR) cores, the nuclear fuel rods are arranged together as rod bundles in a triangular or square pattern. The fuel rod bundles are supported by the spacer grids with mixing vanes. An understanding of spacer grid and mixing vanes effect is important since it has a direct impact on the turbulence structure in the flow and the heat removal efficiency from the fuel rod surface. Although a considerable amount of literature has been published on the experimental investigation of spacer grid and mixing vanes effect, the measurements were mainly focused on single-phase flow. The influence of spacer grid and mixing vanes on two-phase flow is yet to be fully understood. Some preliminary research efforts have been invested in nuclear community. For example, Wheeler et al. experimentally studied the effects of spacer grid in air-water two-phase flow. Although mixing vanes are not considered, they presented interesting results of time-averaged two-phase flow quantities at upstream and downstream locations of the spacer grid. Over the past decades, the rapid development of High-Performance Computing (HPC) is allowing for the increasingly larger-scale high-fidelity simulations. Thanks to this favorable historical trend, Direct Numerical Simulation (DNS), integrated with Interface Tracking Methods (ITM), has been emerging as a valuable tool to complement and expand our ability to understand the two-phase flow phenomenon. Meanwhile, in order to make best use of the large-scale two-phase flow simulations, advanced data analysis techniques are being developed, as they enable the extraction of detailed parameters about individual bubble behavior. The level set ITM is utilized in our DNS flow solver, which makes use of a signed distance field. The gas-liquid interface is modeled by the zero level set. The level set method can be readily used to distinguish different phases based on the sign of corresponding level set value (e.g. the sign is positive in the liquid phase while negative in the gas phase.). However, the traditional level set approach is not able to collect calculated values and associate with specific bubbles when multiple (even thousands of) bubbles present in the simulations of two-phase flow. This drawback hinders the collection of useful bubble information, which can give us valuable insights about bubbly flows. For example, how the different local fluid conditions could affect bubble interfacial forces, bubble deformation level, and eventually the bubble distribution throughout the whole domain. A bubble tracking methodology has been developed to address the drawbacks and improve the data collection efficiency of level set based two-phase flow simulations. In the present work, a single Pressurized Water Reactor (PWR) subchannel with reduced size spacer grid and mixing vanes is chosen as the computational domain. The springs and dimples of the spacer grid are not represented for simplicity in the present investigation. The bubble tracking methodology is applied to the simulations of two-phase bubbly flow through spacer grid and mixing vanes region. In the intended simulation, the liquid turbulence will be fully resolved by DNS while the two-phase behaviors are captured by level set ITM. Bubble tracking data are to be processed to investigate the spacer grid and mixing vanes effect on two-phase bubbly flow. (authors)
The objective of the U.S. Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation Nuclear Waste Management Integrated Performance and Safety Codes (NEAMS Nuclear Waste Management IPSC) is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. These M&S capabilities are to be managed, verified, and validated within the NEAMS Nuclear Waste Management IPSC quality environment. M&S capabilities and the supporting analysis workflow and simulation data management tools will be distributed to end-users from this same quality environment. The same analysis workflow and simulation data management tools that are to be distributed to end-users will be used for verification and validation (V&V) activities within the quality environment. This strategic decision reduces the number of tools to be supported, and increases the quality of tools distributed to end users due to rigorous use by V&V activities. This report documents an evaluation of the needs, options, and tools selected for the NEAMS Nuclear Waste Management IPSC quality environment. The objective of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation Nuclear Waste Management Integrated Performance and Safety Codes (NEAMS Nuclear Waste Management IPSC) program element is to provide an integrated suite of computational modeling and simulation (M&S) capabilities to assess quantitatively the long-term performance of waste forms in the engineered and geologic environments of a radioactive-waste storage facility or disposal repository. This objective will be fulfilled by acquiring and developing M&S capabilities, and establishing a defensible level of confidence in these M&S capabilities. The foundation for assessing the level of confidence is based upon the rigor and results from verification, validation, and uncertainty quantification (V&V and UQ) activities. M&S capabilities are to be managed, verified, and validated within the NEAMS Nuclear Waste Management IPSC quality environment. M&S capabilities and the supporting analysis workflow and simulation data management tools will be distributed to end-users from this same quality environment. The same analysis workflow and simulation data management tools that are to be distributed to end-users will be used for verification and validation (V&V) activities within the quality environment. This strategic decision reduces the number of tools to be supported, and increases the quality of tools distributed to end users due to rigorous use by V&V activities. NEAMS Nuclear Waste Management IPSC V&V and UQ practices and evidence management goals are documented in the V&V Plan. This V&V plan includes a description of the quality environment into which M&S capabilities are imported and V&V and UQ activities are managed. The first phase of implementing the V&V plan is to deploy an initial quality environment through the acquisition and integration of a set of software tools. An evaluation of the needs, options, and tools selected for the quality environment is given in this report.
With the next generation of nuclear reactors under development, modeling and simulation (MS) tools are being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in order to support their design, licensing, and future operation. Mirroring the physical test beds currently under construction (i.e., EBR-II and ZPPR), the Virtual Test Bed (VTB) was launched by the National Reactor Innovation Center (NRIC) in collaboration with NEAMS to support the advanced reactor community. This collaborative effort, which involves multiple teams at both Idaho National Laboratory and Argonne National Laboratory aims to use NEAMS tools to model a wide range of reactor designs. Those models are automatically tested to ensure their continued functionality as the tools are further developed. Examples are extensively documented, each acting as a tutorial for applying the relevant NEAMS tools to that reactor design. Currently, five advanced reactor types (with a total of eight specific design variants) are simulated by a variety of different models. These models range from steady-state, core multiphysics simulations to integrated plant analysis during loss-of flow transients. (authors)
Here, this article introduces a modular simulation platform for assessing thermal energy storage (TES) integrated with air source heat pumps (ASHP). The Python platform is an open-source library that includes classes for modeling air-air and air-water heat pumps, TES devices, and the heating load of residential buildings. To validate the ASHP model, the study utilized experimental data obtained from a commercial heat pump evaluated at the National Renewable Energy Laboratory (NREL). The results indicate a mean deviation of 0.7% for COP across the operating range, with a maximum relative deviation of 12.6%. In terms of system heating capacity, the model had an average deviation of 4.3% compared to experimental results, with a maximum deviation of 8.2%. Three classes were implemented for modeling distinct types of TES devices: a generic TES based on energy balances, a sensible isothermal water tank, and a stratified water tank. Details of the mathematical models are provided, along with their respective strengths and limitations. An example is provided showcasing the integration of a residential 10 kWh thermal storage unit with an ASHP operating in Denver, CO. The comparison of two different discharge criteria for the TES unit highlights the importance of control strategies in the system performance.
With the next generation of nuclear reactors under development, modeling and simulation (M&S) tools are being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in order to support their design, licensing, and future operation. Mirroring the physical test beds currently under construction (i.e., EBR-II and ZPPR), the Virtual Test Bed (VTB) was launched by the National Reactor Innovation Center (NRIC) in collaboration with NEAMS to support the advanced reactor community. This collaborative effort, which involves multiple teams at both Idaho National Laboratory and Argonne National Laboratory aims to use NEAMS tools to model a wide range of reactor designs. Those models are automatically tested to ensure their continued functionality as the tools are further developed. Examples are extensively documented, each acting as a tutorial for applying the relevant NEAMS tools to that reactor design. Currently, five advanced reactor types (with a total of eight specific design variants) are simulated by a variety of different models. These models range from steady-state, core multiphysics simulations to integrated plant analysis during loss-of-flow transients.
Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.
Cyber-event-triggered power grid blackout compels utility operators to intensify cyber-aware and physics-constrained recovery and restoration process. Recently, coordinated cyber attacks on the Ukrainian grid witnessed such a cyber-event-triggered power system blackout. Various cyber-physical system (CPS) testbeds have attempted with multitude designs to analyze such interdependent events and evaluate remedy measures. However, resource constraints and modular integration designs have been significant barriers while modeling large-scale grid models (scalability) and multi-grid isolated models (concurrency) under a single real-time execution environment for the hardware-in-the-loop (HIL) CPS security testbeds. This paper proposes a meticulous design and effective modeling for simulating large-scale grid models and multi-grid isolated models in a HIL realtime digital simulator environment integrated with industry-grade hardware and software systems. We have used our existing HIL CPS security testbed to demonstrate scalability by the realtime performance of a Texas-2000 bus US synthetic grid model and concurrency by the real-time performance of simultaneous ten IEEE-39 bus grid models and an IEEE-118 bus grid model. The experiments demonstrated significant results by 100% realtime performance with zero overruns, low latency while receiving and executing control signals from SEL Relays via IEC-61850 protocol and low latency while computing and transmitting grid data streams including stability measures via IEEE C37.118 synchrophasor data protocol to SEL Phasor Data Concentrators.
The work is summarized from several perspectives: 1D simulation perspective: Post-shot models agree with yield data to within a factor of ~2 at low implosion velocities, but the models diverge from the data as the velocity and convergence ratio increase. 2D simulation perspective: Integrated hohlraum-capsule post-shot models agree with primary data for most implosions, but overpredict yield and DSR for a few of the highest velocity implosions. High-resolution 3D post-shot capsule-only modeling captures much of the delivered performance of the one shot currently simulated.