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At least 1,567 records · Page 87

Physics-Guided, Physics-Informed, and Physics-Encoded Neural Networks and Operators in Scientific Computing: Fluid and Solid Mechanics

Abstract Advancements in computing power have recently made it possible to utilize machine learning and deep learning to push scientific computing forward in a range of disciplines, such as fluid mechanics, solid mechanics, materials science, etc. The incorporation of neural networks is particularly crucial in this hybridization process. Due to their intrinsic architecture, conventional neural networks cannot be successfully trained and scoped when data are sparse, which is the case in many scientific and engineering domains. Nonetheless, neural networks provide a solid foundation to respect physics-driven or knowledge-based constraints during training. Generally speaking, there are three distinct neural network frameworks to enforce the underlying physics: (i) physics-guided neural networks (PgNNs), (ii) physics-informed neural networks (PiNNs), and (iii) physics-encoded neural networks (PeNNs). These methods provide distinct advantages for accelerating the numerical modeling of complex multiscale multiphysics phenomena. In addition, the recent developments in neural operators (NOs) add another dimension to these new simulation paradigms, especially when the real-time prediction of complex multiphysics systems is required. All these models also come with their own unique drawbacks and limitations that call for further fundamental research. This study aims to present a review of the four neural network frameworks (i.e., PgNNs, PiNNs, PeNNs, and NOs) used in scientific computing research. The state-of-the-art architectures and their applications are reviewed, limitations are discussed, and future research opportunities are presented in terms of improving algorithms, considering causalities, expanding applications, and coupling scientific and deep learning solvers.

Computer Science↗

Nano-Engineered Interfaces in Dual-Layer Electrodes for Protonic Ceramic Cells with Enhanced Stability and Kinetics

Enhancing interfacial stability and charge transfer in protonic ceramic cells (PCCs) remains a critical challenge, as structural degradation and interfacial resistance often compromise durability and efficiency. Here, we report a nanoengineered dual-layer oxygen electrode architecture designed to address these limitations by introducing a fine-grained nanoparticle interfacial contact layer beneath a porous catalytic backbone. The nanoscale powders, through enhanced sintering activity, densify into a robust interfacial layer that promotes strong chemical bonding, uniform adhesion, and continuous ionic/electronic pathways with the BCZYYb electrolyte. This hierarchical architecture mitigates delamination, redistributes mechanical stress, and establishes efficient charge and mass transport channels without relying on corrosive surface treatments. Electrochemical evaluation demonstrates that the dual-layer design markedly reduces interfacial polarization resistance and accelerates electrode kinetics. Compared to the single-layer counterpart, the architecture achieves a peel strength of 44.53 N/cm 2 , a 40% improvement in peak power density (0.96 W cm –2 at 600 °C), and a 130% enhancement in electrolysis current density (4.78 A cm –2 at 1.57 V). Faradaic efficiency remains as high as 88% under high steam concentrations, underscoring minimal charge loss during practical operation. Notably, the electrode retains stability across 450–600 °C and under transient voltage cycling, with impedance spectra confirming suppressed interfacial resistance growth over prolonged use. These results highlight nanoscale interface engineering as a powerful route to enhance both mechanical robustness and electrochemical kinetics in PCCs. The demonstrated scalability and durability of this architecture provide a versatile platform for advancing solid-state electrochemical systems, including reversible fuel cells and high-efficiency hydrogen production technologies.

Faradaic efficiency↗

Systematic Parameterization of Lignin for the CHARMM Force Field

Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between disparate feedstocks, and guide further lignin engineering efforts.

09 BIOMASS FUELS↗

Eco–Friendly Solvent Engineered CsPbI 2.77 Br 0.23 Ink for Large–Area and Scalable High Performance Perovskite Solar Cells

The performance of large-area perovskite solar cells (PSCs) has been assessed for typical compositions, such as methylammonium lead iodide (MAPbI 3 ), using a blade coater, slot-die coater, solution shearing, ink-jet printing, and thermal evaporation. However, the fabrication of large-area all-inorganic perovskite films is not well developed. This study develops, for the first time, an eco-friendly solvent engineered all-inorganic perovskite ink of dimethyl sulfoxide (DMSO) as a main solvent with the addition of acetonitrile (ACN), 2-methoxyethanol (2-ME), or a mixture of ACN and 2-ME to fabricate large-area CsPbI 2.77 Br 0.23 films with slot-die coater at low temperatures (40–50 °C). The perovskite phase, morphology, defect density, and optoelectrical properties of prepared with different solvent ratios are thoroughly examined and they are correlated with their respective colloidal size distribution and solar cell performance. Here, the optimized slot-die-coated CsPbI 2.77 Br 0.23 perovskite film, which is prepared from the eco-friendly binary solvents dimethyl sulfoxide:acetonitrile (0.8:0.2 v/v), demonstrates an impressive power conversion efficiency (PCE) of 19.05%. Moreover, the device maintains ≈91% of its original PCE after 1 month at 20% relative humidity in the dark. It is believed that this study will accelerate the reliable manufacturing of perovskite devices.

binary and ternary solvent↗

Toward the implementation of self-powered, wireless, real-time reactor power sensing

The successful development of real-time, self-powered, wireless reactor power sensing technology would enable key operating parameters of every fuel assembly in a commercial reactor core to be continuously monitored, and potentially be utilized for applications such as closed-loop reactor control. This paper discusses the expansion of successful work on the application of Self Powered Neutron Detectors (SPND) for reactor power monitoring and the wireless transmission of these detector signals using advanced vacuum micro-electronic (VME) transmitter technology developed by Westinghouse in collaboration with the Penn State University Radiation Science and Engineering Center. Results demonstrate that this technology may be successfully applied via long-term testing in the Penn State TRIGA reactor. SPND are inherently slower than, for example, ion chambers due to their dependence on radioactive decay to generate a signal. Additional research developed delay compensation algorithms to accelerate the response of these detectors for use in near-real-time closed-loop reactor control. Initial results indicate that practical signal acceleration can be obtained digitally or with an equivalent analog circuit. Future research will apply an inverse model of the sensor’s balance differential equations to more-effectively accelerate the SPND signal. Use of inverse models will also prove to be adaptive in the sense that time-dependent burn-up of these detectors, due to neutron activation of the detector material, can be modeled and applied in the acceleration algorithm.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Electro-activated indigos intensify ampere-level CO 2 reduction to CO on silver catalysts

The electrochemical reduction of carbon dioxide (CO 2 ) to carbon monoxide (CO) is challenged by a selectivity decline at high current densities. Here we report a class of indigo-based molecular promoters with redox-active CO 2 binding sites to enhance the high-rate conversion of CO 2 to CO on silver (Ag) catalysts. Theoretical calculations and in situ spectroscopy analyses demonstrate that the synergistic effect at the interface of indigo-derived compounds and Ag nanoparticles could activate CO 2 molecules and accelerate the formation of key intermediates (*CO 2 – and *COOH) in the CO pathway. Indigo derivatives with electron-withdrawing groups further reduce the overpotential for CO production upon optimizing the interfacial CO 2 binding affinity. By integrating the molecular design of redox-active centres with the defect engineering of Ag structures, we achieve a Faradaic efficiency for CO exceeding 90% across a current density range of 0.10 − 1.20 A cm –2 . The Ag mass activity toward CO increases to 174 A mg –1 Ag . This work showcases that employing redox-active CO 2 sorbents as surface modification agents is a highly effective strategy to intensify the reactivity of electrochemical CO 2 reduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Towards large phase space beams at the CEBAF injector

We report on the status of a degrader device to generate large phase space beams for machine acceptance studies in the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. The degrader device consists of thin, low-Z targets to degrade the electron beam phase space through multiple scattering, two apertures to define the maximum transverse emittance, and a solenoid to aid in matching to the rest of the injector beamline. The engineering design of the degrader device and projected degraded beam phase space parameters are presented.

Sy, A.↗

Future development programs

A company program was planned which has a main drive to develop those emission reduction concepts that have the promise of earliest success. These programs were proposed in an attempt to enhance existing engine systems, exploiting their potential for emission reduction as far as is compatible with retaining the well established features in them that are well understood and in current production. The intended programs identified in the area of new concepts were: (1) upgrading the TCM fuel system, (2) evaluation of accelerator pump, (3) reduced cooling requirement, and (4) variable spark timing.

Waters, L.↗

Development of procedures for calculating stiffness and damping properties of elastomers in engineering applications. Part 4: Testing of elastomers under a rotating load

A test rig designed to measure stiffness and damping of elastomer cartridges under a rotating load excitation is described. The test rig employs rotating unbalance in a rotor which runs to 60,000 RPM as the excitation mechanism. A variable resonant mass is supported on elastomer elements and the dynamic characteristics are determined from measurements of input and output acceleration. Five different cartridges are considered: three of these are buttons cartridges having buttons located in pairs, with 120 between each pair. Two of the cartridges consist of 360 elastomer rings with rectangular cross-sections. Dynamic stiffness and damping are measured for each cartridge and compared with predictions at different frequencies and different strains.

Darlow, M. S.↗

Deriving Strain Modes From Vibrational Tests

Measurements and theoretical analysis complement each other. Experimental acceleration and strain data used to calculate coefficients of low-frequency vibrational modes of object under test. An iterative comparison of experimental and calculated strains give modal model of improved accuracy that predicts strains under operating conditions. Method useful in fatigue life and reliability analyses of buildings, pumps, engines, vehicles, and other systems subject to vibrations and loud noises during operation.

Young, J. W.↗

Buoy systems during the PGGE

The data quality, impact, and application of various buoy systems deployed during the FGGE are discussed. Three general categories of buoy systems provided critical coverage of environmental phenomena in the Arctic Ocean basin, the tropical oceans, and the Southern Hemisphere. Results of the added pressure information in the Arctic are presented. The impacts of the Southern Hemisphere buoy systems on pressure fields, SST fields, and ocean circulation are provided. Those findings from the tropical drifters, relevant to the FGGE time scales, are indicated. All three types of buoy systems, each uniquely engineered for application in different regions of our planet, contributed to the broad objective of advancing weather and climate predictions in several special ways. Comments are provided about the role of buoys in a future observing system, and a consortium of interested countries is strongly advocated in order to accelerate this role.

Fleming, R. J.↗

Future technologies for lidar/DIAL remote sensing

Several technology needs for future space-based lidar/DIAL applications are outlined in connection with Mission to Planet Earth. First, approved laser radar missions included in Mission to Planet Earth are outlined with emphasis on engineering developments at the NASA Langley Research Center. The current status of solid-state laser materials is then presented with particular reference to those materials that will lead to the development of a 2-micron technology for a variety of wind sensing applications. Finally, recommendations are given for accelerated technology development which will lead to laser radar experiments from space to improve scientific understanding of atmospheric chemistry and dynamics, the greenhouse effect, and improvements in measurements of meteorological parameters.

Allario, Frank↗

Up-skilling and Re-skilling for the Nuclear Industry - 17276

In the UK, nuclear skills and qualifications have been the subject of several studies in higher levels of Government, including one by UK Cabinet Office. The newly formed UK Nuclear Skills Strategy Group (NSSG) has been tasked with addressing the current skills and people gaps for the UK nuclear industry. The NSSG is working with several key organisations in the UK: The National Skills Academy for Nuclear, (NSAN), which covers skills interventions, training and workforce development and experience, and the newly forming National College for Nuclear (NCfN) which will become a nuclear qualifications awarding body, regulating educational qualifications and curriculum in the nuclear sector. The NSSG has published its own UK Nuclear Skills Strategy in December 2016, aligned to the UK Cabinet Office study. It is the intent that, in the near future, nuclear qualifications and experience will be directly transferable across different organisations and nuclear sites in the UK, enabling the maintenance of high standards of behaviours and improved mobility throughout the sector. The UK needs to maintain and grow a diverse workforce and nuclear Suitably Qualified and Experienced Personnel (SQEP) people. The 2015 UK Nuclear Labour Market Intelligence (LMI) report, produced by Cogent for the Nuclear Energy Skills Alliance (NESA), concluded that the total nuclear workforce demand for the UK Nuclear Civil and Defence sector needed to grow by 33,000 people in the next five years, which includes replacement and expansion demand. This involved all disciplines and grades, with for example, higher level skilled workers needing to increase by 2200 FTEs every year. The main discipline pinch points were in, for example, Mechanical; Electrical; Project Management; Safety Case Specialists; Commissioning Engineers. Of the overall workforce, around 10% is over 60 years old and around 38% is over 50 years old. Jacobs in the UK is widely involved in many aspects of skills and competence development, with active involvement in local and national training programmes, and driving new methodologies to accelerate our staff's journey to nuclear competence. As well as looking at the immediate future, there is a risk in the UK that, over the 120-year plus clean-up mission, there won't be enough people with the right skills. Jacobs is developing sustainable solutions to this in our skills and development strategy for the nuclear sector. Jacobs has developed a variety of approaches to help us maintain and grow our diverse workforce and nuclear 'SQEP' people. This includes: - Identifying and developing our employees' technical and personal skills and capabilities, particularly the requirements of our millennials in both technical and social aspects of their working lives. - Identifying and planning for our future skills needs to meet our projected business requirements. - Our programme to transfer skilled employees from other sectors into the nuclear industry. - Our extensive school student placement scheme, aligned to the UK's 'Industrial Cadet' scheme, which has helped to bring school-aged students into Jacobs on workplace experience. - Our collaboration with our customers to develop UK national level Trailblazer Apprentice programmes. - Our involvement at a UK national level in the work of the National Skills Academy for Nuclear (NSAN), the Nuclear Energy Skills Alliance (NESA) High Level Skills Committee and the newly forming UK National College for Nuclear (NCfN). - Our work to ensure diversity is valued in our workplace, for example in our involvement in 'Women in Nuclear'. (authors)

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

2040 Vision Study: NASA’s T3 Implementation Activities

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. As a result, NASA’s Transformational Tools and Technology (TTT) Project sponsored a study (performed by a team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This talk will briefly review the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); associated critical gaps and actions to close those gaps; and major recommendations) and discuss NASA’s TTT implementation activities, with special emphasis on recent accomplishments. The study, NASA CR 2018- 219771, envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that marries two non-mutually exclusive paradigms – “design of the materials” (material scientist viewpoint) and “design with the materials” (structural analyst viewpoint) – into a concurrent transformational paradigm that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT’s hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United State's global competitiveness

Materials↗

Electron ptychography reveals a ferroelectricity dominated by anion displacements

Sodium niobate, a lead-free ferroic material, hosts delicately balanced, competing order parameters, including ferroelectric states that can be stabilized by epitaxial strain. Here we show that the resulting macroscopic ferroelectricity exhibits an unconventional microscopic structure using multislice electron ptychography. This technique overcomes multiple scattering artefacts limiting conventional electron microscopy, enabling both lateral spatial resolution beyond the diffraction limit and recovery of three-dimensional structural information. These imaging capabilities allow us to separate the ferroelectric interior of the sample from the relaxed surface structure and identify the soft phonon mode and related structural distortions with picometre precision. Unlike conventional ferroelectric perovskites, we find that the polar distortion in this material involves minimal distortions of the cation sublattices and is instead dominated by anion displacements relative to the niobium sublattice. We establish limits on film thickness for interfacial octahedral rotation engineering and directly visualize a random octahedral rotation pattern, arising from the flat dispersion of the associated phonon mode.

ferroelectrics and multiferroics↗

Accelerating the design of lattice structures using machine learning

Lattices remain an attractive class of structures due to their design versatility; however, rapidly designing lattice structures with tailored or optimal mechanical properties remains a significant challenge. With each added design variable, the design space quickly becomes intractable. To address this challenge, research efforts have sought to combine computational approaches with machine learning (ML)-based approaches to reduce the computational cost of the design process and accelerate mechanical design. While these efforts have made substantial progress, significant challenges remain in (1) building and interpreting the ML-based surrogate models and (2) iteratively and efficiently curating training datasets for optimization tasks. Here, we address the first challenge by combining ML-based surrogate modeling and Shapley additive explanation (SHAP) analysis to interpret the impact of each design variable. We find that our ML-based surrogate models achieve excellent prediction capabilities (R 2 > 0.95) and SHAP values aid in uncovering design variables influencing performance. We address the second challenge by utilizing active learning-based methods, such as Bayesian optimization, to explore the design space and report a 5 × reduction in simulations relative to grid-based search. Collectively, these results underscore the value of building intelligent design systems that leverage ML-based methods for uncovering key design variables and accelerating design.

36 MATERIALS SCIENCE↗