Combining Surface Science, Electrochemistry, and Computational Modeling to Investigate Nanoparticle Electrocatalysts
For presentation at the ACS 2023 Fall Meeting, San Francisco, CA, August 14-18, 2023.
Deng, Xingyi↗
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Coupling of Electrochemistry with Surface Science and Computational Modeling to Understand Nanoparticle Electrocatalysts
For presentation at the 244th ECS Meeting, Gothenburg, Sweden, October 8-12, 2023.
Deng, Xingyi↗
Assessing the impact of multi-physics effects on photovoltaic module degradation using computational modeling
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Hartley, James Yuan [Sandia National Laboratories ↗
Size-Transferable Prediction of Excited State Properties for Molecular Assemblies with a Machine Learning Exciton Model
Computational modeling of the excited states of molecular aggregates faces significant computational challenges and size heterogeneity. Current machine learning (ML) models, typically trained on specific-sized aggregates, struggle with scalability. We found that the exciton model Hamiltonian of large aggregates can be decomposed into dimer pairs, allowing an ML model trained on dimers to reconstruct Hamiltonians for aggregates of any size. We also proposed a new method to address the phase-correction problem by introducing coupling terms’ approximations. Our model accurately predicted the excitation energies of the trimer and tetramer of perylene and tetracene and estimated S1 oscillator strengths of perylene aggregates. Leveraging our ML model, the optical gaps of nanosized perylene aggregates with up to 50 monomers are analyzed, qualitatively revealing the role of different couplings on their size dependency. Future work will explore transferability across different monomers to predict optical properties in heterogeneous assemblies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models
Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.
Gregor, Konstantin [Technical Univ. of Munich (Ger↗
Numerical experiments on one-dimensional stellar models
Computer models of one dimensional stellar problems, discussing fast relaxation of unsteady state to Fermi-Dirac distribution and slow relaxation to thermal equilibrium
Feix, M. R.↗
Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing
The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be prohibitively expensive, as it would require manufacturing numerous amplifiers, in addition to acquiring the required digital hardware. As an alternative, the time-domain TWT interaction model developed here provides the capability to establish a computational test bench where ISI or bit error rate can be simulated as a function of TWT operating parameters and component geometries. Intermodulation products, harmonic generation, and backward waves can also be monitored with the model for similar correlations. The advancements in computational capabilities and corresponding potential improvements in TWT performance may prove to be the enabling technologies for realizing unprecedented data rates for near real time transmission of the increasingly larger volumes of data demanded by planned commercial and Government satellite communications applications. This work is in support of the Cross Enterprise Technology Development Program in Headquarters' Advanced Technology & Mission Studies Division and the Air Force Office of Scientific Research Small Business Technology Transfer programs.
Kory, Carol L.↗
Influence of heat transfer rates on pressurization of liquid/slush hydrogen propellant tanks
A multi-dimensional computational model of the pressurization process in liquid/slush hydrogen tank is developed and used to study the influence of heat flux rates at the ullage boundaries on the process. The new model computes these rates and performs an energy balance for the tank wall whereas previous multi-dimensional models required a priori specification of the boundary heat flux rates. Analyses of both liquid hydrogen and slush hydrogen pressurization were performed to expose differences between the two processes. Graphical displays are presented to establish the dependence of pressurization time, pressurant mass required, and other parameters of interest on ullage boundary heat flux rates and pressurant mass flow rate. Detailed velocity fields and temperature distributions are presented for selected cases to further illuminate the details of the pressurization process. It is demonstrated that ullage boundary heat flux rates do significantly effect the pressurization process and that minimizing heat loss from the ullage and maximizing pressurant flow rate minimizes the mass of pressurant gas required to pressurize the tank. It is further demonstrated that proper dimensionless scaling of pressure and time permit all the pressure histories examined during this study to be displayed as a single curve.
Sasmal, G. P.↗
Simulations of future particle accelerators: issues and mitigations
The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle accelerators rely on computer modeling at some point, sometimes requiring complex simulation tools and massively parallel supercomputing. Examples include the modeling of beams at extreme intensities and densities (toward the quantum degeneracy limit), and with ultra-fine control (down to the level of individual particles). In the future, adaptively tuned models might also be relied upon to provide beam measurements beyond the resolution of existing diagnostics. Much time and effort has been put into creating accelerator software tools, some of which are highly successful. However, there are also shortcomings such as the general inability of existing software to be easily modified to meet changing simulation needs. In this paper possible mitigating strategies are discussed for issues faced by the accelerator community as it endeavors to produce better and more comprehensive modeling tools. This includes lack of coordination between code developers, lack of standards to make codes portable and/or reusable, lack of documentation, among others.
43 PARTICLE ACCELERATORS↗
Preliminary development of digital signal processing in microwave radiometers
Topics covered involve a number of closely related tasks including: the development of several control loop and dynamic noise model computer programs for simulating microwave radiometer measurements; computer modeling of an existing stepped frequency radiometer in an effort to determine its optimum operational characteristics; investigation of the classical second order analog control loop to determine its ability to reduce the estimation error in a microwave radiometer; investigation of several digital signal processing unit designs; initiation of efforts to develop required hardware and software for implementation of the digital signal processing unit; and investigation of the general characteristics and peculiarities of digital processing noiselike microwave radiometer signals.
Stanley, W. D.↗
Supercomputing in Aerospace
Topics addressed include: numerical aerodynamic simulation; computational mechanics; supercomputers; aerospace propulsion systems; computational modeling in ballistics; turbulence modeling; computational chemistry; computational fluid dynamics; and computational astrophysics.
Kutler, Paul↗
Peacekeeper tank slosh model
Information on a tank slosh model for Peacekeeper missiles is given in viewgraph form. Allowable vehicle errors for nose cone ejection clearance, vehicle maneuver sloshing problems, slosh/moment prediction, slosh surface specification, code validation, experimental model-computational model comparison and the propellant storage assembly are covered.
Schwartz, Sidney H.↗
Performance improvement of robots using a learning control scheme
Many applications of robots require that the same task be repeated a number of times. In such applications, the errors associated with one cycle are also repeated every cycle of the operation. An off-line learning control scheme is used here to modify the command function which would result in smaller errors in the next operation. The learning scheme is based on a knowledge of the errors and error rates associated with each cycle. Necessary conditions for the iterative scheme to converge to zero errors are derived analytically considering a second order servosystem model. Computer simulations show that the errors are reduced at a faster rate if the error rate is included in the iteration scheme. The results also indicate that the scheme may increase the magnitude of errors if the rate information is not included in the iteration scheme. Modification of the command input using a phase and gain adjustment is also proposed to reduce the errors with one attempt. The scheme is then applied to a computer model of a robot system similar to PUMA 560. Improved performance of the robot is shown by considering various cases of trajectory tracing. The scheme can be successfully used to improve the performance of actual robots within the limitations of the repeatability and noise characteristics of the robot.
Krishna, Ramuhalli↗
Rotorcraft Noise Model
The Rotorcraft Noise Model (RNM) is an aircraft noise impact modeling computer program being developed for NASA-Langley Research Center which calculates sound levels at receiver positions either on a uniform grid or at specific defined locations. The basic computational model calculates a variety of metria. Acoustic properties of the noise source are defined by two sets of sound pressure hemispheres, each hemisphere being centered on a noise source of the aircraft. One set of sound hemispheres provides the broadband data in the form of one-third octave band sound levels. The other set of sound hemispheres provides narrowband data in the form of pure-tone sound pressure levels and phase. Noise contours on the ground are output graphically or in tabular format, and are suitable for inclusion in Environmental Impact Statements or Environmental Assessments.
Lucas, Michael J.↗
Development of Innovative Non-Concentrated Alloy (NCA) Fuel Cladding for Advanced Nuclear Reactors
As the nuclear energy sector advances toward next-generation reactors, the need for high-performance fuel cladding materials has become increasingly urgent. Traditional alloys like zirconium and stainless steel are reaching their performance limits under higher temperatures, more corrosive coolants, and extended irradiation. This report presents the development of a new class of fuel cladding materials based on Non-Concentrated Alloys (NCAs) ? multi-element systems designed to deliver enhanced mechanical strength, corrosion resistance, and radiation tolerance. Through a combination of computational modeling (Computer Coupling of Phase Diagrams and Thermochemistry: CALPHAD), simulation-guided alloy selection, and experimental fabrication via arc melting and spark plasma sintering (SPS), three strategic alloy design paths were explored: (1) FeCrAl-based NCAs, (2) refractory-lean neutron-efficient alloys, and (3) equimolar high-entropy compositions. Microstructural analysis confirmed the formation of stable body-centered cubic BCC_A2 phases, while mechanical testing demonstrated hardness values significantly exceeding those of conventional cladding materials. The results highlight the tunability of NCA systems and their potential for balancing strength and ductility ? a critical consideration for in-reactor performance. Looking forward, future work will focus on thermomechanical optimization, CALPHAD refinement, and benchmarking against industry standards to enable scalable deployment. This work not only advances the science of nuclear materials but also supports broader goals in nuclear safety, performance, and nuclear energy innovation.
36 - MATERIALS SCIENCE↗
A fast, reliable algorithm for computing frequency responses of state space models
Computation of frequency responses for large order systems described by time invariant state space systems often provides a bottleneck in control system analysis. It is shown that banding the A-matrix in the state space model can effectively reduce the computation time for such systems while maintaining reliability in the results produced.
Wette, Matt↗
Investigation of the significance of excited species in wave-heated dense non-ideal microplasmas using particle-in-cell Monte Carlo-collision modeling
A computational model for the interaction of a high-pressure microplasma with an electromagnetic wave is presented. A one-dimensional particle-in-cell Monte Carlo collision model is used to investigate the plasma non-ideality effects in a second-stage laser-heated xenon plasma with a comprehensive chemistry mechanism, including excited species. A xenon microplasma at a temperature of 300 K and pressure of 10 bar becomes non-ideal after the laser heating stage with lower ionization and electronic excitation barriers, which makes the presence of excited species important to the plasma generation process. For these conditions, two-step ionization via excited species becomes a major contributor to plasma ionization. We find that full ionization of the plasma is obtained in ~2 ps when excited species are included in the chemistry model, as opposed to ~2.5 ps for a chemistry mechanism that does not consider their effect. With excited species, the ionization mode transitions from direct ionization via electron-neutral collisions to direct and stepwise ionization as the plasma generation progresses.
36 MATERIALS SCIENCE↗
A slab model for computing ground temperature in climate models
A method is developed for computing the ground temperature accurately over both the diurnal and annual cycles. The ground is divided vertically into only two or three slabs, resulting in very efficient computation. Seasonal storage and release of heat is incorporated, and thus the method is well suited for use in climate models.
Lebedeff, S.↗