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At least 505 records · Page 28

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic response of laminated composite plates using a three-dimensional hybrid-stress finite-element formulation

A method of analysis of dynamic response of laminated composite plates is presented. The analysis is carried by using a hybrid-stress finite element numerical technique. By using this approach, the response of simply supported laminated plates subjected to sinusoidal loading are investigated. For the solution of the finite element equations of motion of free vibrations and dynamic response problems, two effective methods of solution, the space iteration method and the Newmark direct integration method are used. These two methods are discussed here.

Liou, W. J.↗

Radio range measurements of coronal electron densities at 13 and 3.6 centimeter wavelengths during the 1988 solar conjunction of Voyager 2

Radio range measurements of total solar plasma delay obtained during the solar conjunction of the Voyager 2 spacecraft in December 1988, which occurred near solar maximum activity in the 11 yr cycle are reported. The radio range measurements were generated by the Deep Space Network at two wavelengths on the downlink from the spacecraft: 3.6 and 13 cm. A direct measurement of the integrated electron density along the ray path between the earth stations and the spacecraft was obtained by differencing the range at the two wavelengths. Coronal electron density profiles have been derived during ingress and egress of the ray path, which approached the sun to within 5 solar radii. At 10 solar radii, the derived density profiles yield 34079 + or - 611/cu cm on ingress and 49688 + or - 983/cu cm on egress. These density levels are significantly higher than observed near previous solar maxima.

Krisher, T. P.↗

A Successful Component Architecture for Interoperable and Evolvable Ground Data Systems

The National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC) has adopted an open architecture approach for satellite control centers and is now realizing benefits beyond those originally envisioned. The Goddard Mission Services Evolution Center (GMSEC) architecture utilizes standardized interfaces and a middleware software bus to allow functional components to be easily integrated. This paper presents the GMSEC architectural goals and concepts, the capabilities enabled and the benefits realized by adopting this framework approach. NASA experiences with applying the GMSEC architecture on multiple missions are discussed. The paper concludes with a summary of lessons learned, future directions for GMSEC and the possible applications beyond NASA GSFC.

Smith, Danford S.↗

Hybrid FEA/SEA Assessment for an Orthogrid Cylindrical Panel Section and Periodic Subsystem Modeling Evaluation

In the lower frequency range, where particular boundary conditions can make a significant difference to panel response characteristics Statistical Energy Analysis (SEA) has never been the analytical tool of choice. In addition to boundary condition effects, SEA is not well suited in frequency bands where no modes or less than a few modes exist. The advent of the Hybrid Module has enabled integration of Finite Element Analysis to expand and enhance the capability for response calculations within VA One into the lower frequency range. Exploration of several additional modeling approaches was completed for the cylindrical orthogrid panel test article that was examined in Reference 1. Comparison of the new analytical response predictions with the measured response data from ground test and the pure SEA results from the reference will be presented. One approach that is considered promising is the periodic subsystem capability. Initially, a detailed FEM of just one region of the test article is defined. After evaluating this small region using symmetric boundary conditions, the FEM may be expanded to determine the properties of the entire system using similar connected regions that map over the entire test article. Another approach is the direct use of a very detailed finite element model of the entire panel, explicitly modeling pocket and rib details of the structure. A third approach is to approximate localized structure geometry details with a smeared property generalization using a PCOMP (NASTRAN card used to define layered composite structures) to define skin layer and ribbed layer for the orthogrid panel. The authors expect to demonstrate that the integrated Hybrid/FEM approach increases confidence in response prediction in the lower frequency range (for example from 20-300 Hz for the test article under consideration). In addition the strength and weakness of each additional approach will be highlighted and compared to those reported with those reported in an earlier paper

Smith, Andrew M.↗

Microchannel-based Membrane-less Extraction of Li from Unconventional Lithium Sources & the Separation of REE

This final report provides an overview of the Project's entire duration, covering July 1, 2021 to December 31, 2023. It primarily focuses on the achievements, technological developments, and unique challenges the team faced while working on separating and extracting Lithium from produced waters. The project's primary aim was to create an integrated, high-throughput, membrane-less, and modular microfluidic platform that could extract Lithium from unconventional sources. We have successfully met all goals and milestones envisioned in the SOPO document. The most critical primary milestones, including the Go-No-Go milestone (refer to the Gantt chart in the Appendices), were successfully accomplished. We demonstrated phase separation (>90%) and extraction (>85%) performance in the MPSE using synthetic, and representative produced water composition feed at 50 ml/min total flow through MPSE 36. We have also performed a parametric study of the MPSE operations, beyond the scope of SOPO, exploring operating conditions of current and broader interest. The extended investigation of operational parameters is concurrent with our efforts to seek further development of the MPSE technology beyond the scope of the Project. Along these lines of development, we have made efforts to be responsive to DOE calls for technological developments of other types of resources (beyond PW) for the recovery of Critical Materials and higher TRL development (beyond TRL 4). During the work on this Project, we developed and implemented three innovative technical approaches that emerged from our efforts to successfully meet the Project milestones. The innovative & original technical approaches developed and implemented in this Project are now the contributions to process engineering that could be clearly credited to the Project. First, Convergent Design Approach is a comprehensive feedforward & feedback loop of four design phases: i) design for functionality, ii) design for manufacturing, iii) design for sustainability, and iv) design for market. Next was Process Intensification. A major aim of this Project was to create an innovative phase separation & extraction microscale-based technology for Li separation – thus the words microchannel-based in the Project title. A microscale-based technology is intrinsically in the center of the Process Intensification domain as defined by its unique principles. Therefore, Process Intensification was implicitly envisioned in the Project’s SOPO. Lastly, Time Scale Analysis is a novel tool for discovering the needs and directions of Process Intensification implementations in any process technology. This Project is fully credited for developing and implementing the three novel technical approaches mentioned above. These are general contributions to process engineering that emerged from this Project. Beyond the original SOPO scope, the OSU-U.Pitt research group utilized a Convergent Design methodology, integrating first-principles mathematical modeling with experimental validation on the Minimum Development Vehicle. By creating these Digital Twins, the team rapidly assessed manufacturing iterations to support TEA analysis. This framework further enabled the development of advanced Surface Modification Techniques, where hydrophobic and oleophobic coating strategies were optimized via Digital Twin tools and validated through rigorous 100-hour longevity testing. TEA Analysis: The closing efforts of this Project were focused on the TEA analysis. TEA analysis had two primary functions: i) enabling critical assessments of design variations withing 10 the Concurrent Design Approach, thus enabling evolution of the MPSE design to reach faster- better-cheaper alternatives; and ii) to create a bridge between the accomplishments of this Project and future projects of higher TRL, beyond TRL 6 level. It is important to note that the TEA model created in the Project stirred the technological solutions for the recovery of critical materials toward a vision of a very profitable modular plant that has unique zero-waste water discharge signature. More importantly, thanks to our experimental performance data and conservative assumptions, the TEA model predicts minimal technological and investment risks. Low cost of a modular unit of a nominal capacity of [1000 tons of Li 2 CO 3 /year] positions the MPSE based technology within the reach of community investors, thus offering a paradigm shift in the development of critical technologies. The project successfully navigated two primary challenges: solvent selection and manufacturing adaptation. Restricted by the SOPO to existing literature for lithium recovery, the team identified a critical need for a "material excellence program" to develop next-generation solvents, eventually concluding with a preliminary investigation into promising Ionic Liquids (ILs). Simultaneously, COVID-19 supply chain disruptions forced a pivot from traditional manufacturing to advanced additive methods at ATAMI-OSU. By transitioning from stainless steel to 3D-printed polymer substrates, the team achieved a transformative three-order-of- magnitude reduction in manufacturing costs and compressed prototyping timelines from several months to just two days. The MPSE technology offers significant energy, environmental, and economic advantages by overcoming the traditional bottlenecks of phase-separation hardware and contactor size. Unlike conventional mixer-settlers or membrane-based systems, MPSE operates without moving parts or fouling-prone membranes, achieving robust performance even with challenging, viscous, or particulate-heavy feeds. Key performance metrics include an energy intensity reduction of 5–50x (3–40 kJ/m 3 ) compared to incumbent technologies and a dramatic reduction of processing time to under 60 seconds, which drastically reduces the physical plant footprint. These technical efficiencies translate into superior economic outcomes; for a 100 t/year Li 2 CO 3 facility, implementing MPSE is projected to nearly halve contactor CAPEX (from $\$$6.08M to $\$$3.01M) and significantly increase the project's Net Present Value (NPV), derisking new investment and enabling distributed critical-mineral processing configurations. The commercialization of MPSE technology is being spearheaded by Vigsur Dynamics Inc., which has adopted a structured, parallel approach to technical and business development since its formation in January 2026. Following extensive customer discovery and engagement with the Oregon State University accelerator, Vigsur Dynamics is working to establish a business model that transitions from pilot demonstrations to modular hardware sales, ultimately aiming for a "build-own-operate" service strategy. Current technical milestones—including 100 hours of continuous operation, superior energy efficiency, and successful 6-unit modular scale-up— provide a foundation for this transition. Backed by ongoing IP licensing and a growing network of industrial and venture advisors, the company is actively de-risking the platform to replace conventional mixer-settler systems in the critical minerals market.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Novel Integrated Radial and Axial Magnetic Bearing

Typically, fully active magnetically suspended systems require one axial and two radial magnetic bearings. Combining radial and axial functions into a single device allows for more compact and elegant packaging. Furthermore, in the case of high-speed devices such as energy storage flywheels, it is beneficial to minimize shaft length to keep rotor mode frequencies as high as possible. Attempts have been made to combine radial and axial functionality, but with certain drawbacks. One approach requires magnetic control flux to flow through a bias magnet reducing control effectiveness, thus resulting in increased resistive losses. This approach also requires axial force producing magnetic flux to flow in a direction into the rotor laminate that is undesirable for minimizing eddy-current losses resulting in rotational losses. Another approach applies a conical rotor shape to what otherwise would be a radial heteropolar magnetic bearing configuration. However, positional non-linear effects are introduced with this scheme and the same windings are used for bias, radial, and axial control adding complexity to the controller and electronics. For this approach, the amount of axial capability must be limited. It would be desirable for an integrated radial and axial magnetic bearing to have the following characteristics, separate inputs for radial and axial control for electronics and control simplicity, all magnetic control fluxes should only flow through their respective air gaps and should not flow through any bias magnets for minimal resistive losses, be of a homopolar design to minimize rotational losses, position related non-linear effects should be minimized, and dependent upon the design parameters, be able to achieve any radial/axial force or power ratio as desired. The integrated radial and axial magnetic bearing described in this paper exhibits all these characteristics. Magnetic circuit design, design equations, and analysis results will be presented.

Blumenstock, Kenneth A.↗

Novel Integration Radial and Axial Magnetic Bearing

Typically, fully active magnetically suspended systems require one axial and two radial magnetic bearings. Combining radial and axial functions into a single device allows for more compact and elegant packaging. Furthermore, in the case of high-speed devices such as energy storage flywheels, it is beneficial to minimize shaft length to keep rotor mode frequencies as high as possible. Attempts have been made to combine radial and axial functionality, but with certain drawbacks. One approach requires magnetic control flux to flow through a bias magnet reducing control effectiveness, thus resulting in increased resistive losses. This approach also requires axial force producing magnetic flux to flow in a direction into the rotor laminate that is undesirable for minimizing eddy-current losses resulting in rotational losses. Another approach applies a conical rotor shape to what otherwise would be a radial heteropolar magnetic bearing configuration. However, positional non-linear effects are introduced with this scheme and the same windings are used for bias, radial, and axial control adding complexity to the controller and electronics. For this approach, the amount of axial capability must be limited. It would be desirable for an integrated radial and axial magnetic bearing to have the following characteristics; separate inputs for radial and axial control for electronics and control simplicity, all magnetic control fluxes should only flow through their respective air gaps and should not flow through any bias magnets for minimal resistive losses, be of a homopolar design to minimize rotational losses, position related non-linear effects should be minimized, and dependent upon the design parameters, be able to achieve any radial/axial force or power ratio as desired. The integrated radial and axial magnetic bearing described in this paper exhibits all these characteristics. Magnetic circuit design, design equations, and magnetic field modeling results will be presented.

Blumenstock, Kenneth↗

High-order limiting methods using maximum principle bounds derived from the Boltzmann equation I: Euler equations

The use of limiting methods for high-order numerical approximations of hyperbolic conservation laws generally requires defining an admissible region/bounds for the solution. In this work, we present a novel approach for computing solution bounds and limiting for the Euler equations through the kinetic representation provided by the Boltzmann equation, which allows for extending limiters designed for linear advection directly to the Euler equations. Given an arbitrary set of solution values to compute bounds over (e.g., numerical stencil) and a desired linear advection limiter, the proposed approach yields an analytic expression for the admissible region of particle distribution function values, which may be numerically integrated to yield a set of bounds for the density, momentum, and total energy. Further, these solution bounds are shown to preserve positivity of density/pressure/internal energy and, when paired with a limiting technique, can robustly resolve strong discontinuities while recovering high-order accuracy in smooth regions without any ad hoc corrections (e.g., relaxing the bounds). This approach is demonstrated in the context of an explicit unstructured high-order discontinuous Galerkin/flux reconstruction scheme for a variety of difficult problems in gas dynamics, including cases with extreme shocks and shock-vortex interactions. Furthermore, this work presents a foundation for limiting techniques for more complex macroscopic governing equations that can be derived from an underlying kinetic representation for which admissible solution bounds are not well-understood.

42 ENGINEERING↗

Heteroepitaxial control of thickness, strain, and domain architecture in few-layer ferroelectric tin monochalcogenides

Thin-film epitaxy and epitaxial strain have been widely exploited to tune domain configurations, switching behavior, and ferroic properties in conventional three-dimensional ferroelectric thin films; however, its application to controlling the properties of two-dimensional (2D) ferroelectrics has remained largely unexplored. Here, using SnX (X = Se, S) as a model system, we demonstrate heteroepitaxial control of thickness, strain state, and domain architecture in few-layer ferroelectric SnX via growth on monolayer MoS2 van der Waals (vdW) templates. Compared with conventional growth, MoS2-templated heteroepitaxy promotes epitaxial alignment, yielding ultrathin SnSe films with improved crystalline quality, full areal coverage, and enlarged lateral dimensions. Strong interfacial epitaxial coupling induces pronounced in-plane strain and stabilizes a hierarchical ferroelastic domain architecture, in which long-range 90° stripe domains are further subdivided into nanoscale rotational variants, as revealed by scanning transmission electron microscopy and synchrotron X-ray microscopy. Piezoresponse force microscopy and second-harmonic polarimetry confirm robust in-plane polarization, while ferroelectricity in SnSe is established through polarization-electric field hysteresis and nonvolatile ferroelectric resistive switching with on/off ratios approaching 1000. A nonvolatile, switchable ferroelectric diode effect further evidences direct coupling between polarization and charge transport. Notably, ferroelectric switchability exhibits a strong thickness dependence and is preserved only below ∼10 layers. This vdW heteroepitaxial strategy is further extended to ferroelectric SnS. The seamless heteroepitaxial integration of 2D ferroelectrics with CMOS-compatible, wafer-scale MoS2 templates provides a general and scalable route for strain-enabled structural and ferroelectric engineering in emerging memory and low-power optoelectronic applications.

Wang, Yueyin↗

Acceleration of Thermochemistry Solves in MOOSE and Pronghorn

This work focuses on the development and implementation of strategies to accelerate thermochemical calculations within MOOSE-based multiphysics simulations, particularly for applications in MSRs. We highlight the inherent complexity of nuclear materials, which require a multiscale approach to accurately model their behavior across various physical domains, including mechanical, chemical, and thermal phenomena. Thermochemical equilibrium calculations are crucial for predicting material properties and enhancing the fidelity of these simulations. The integration of Thermochimica, a Gibbs energy minimizer, into MOOSE allows for the direct minimization of Gibbs energy at every point on the mesh. However, the computational cost of such integration is significant. To address this, we explored acceleration strategies such as multi-threading support and the use of a thermodynamic ValueCache to reduce redundant calculations. Additionally, we investigated modifications to Thermochimica to enable phase constraints and improve its coupling with phase-field models, which are essential for simulating microstructural evolution and corrosion in MSR. These efforts aim to optimize the computational efficiency and accuracy of multiphysics simulations, thereby supporting the development of reliable and efficient nuclear materials for next-generation reactor technologies.

36 - MATERIALS SCIENCE↗

Space shuttle propulsion systems on-board checkout and monitoring system development study (extension). Volume 2: Guidelines for for incorporation of the onboard checkout and monitoring function on the space shuttle

Guidelines are presented for incorporation of the onboard checkout and monitoring function (OCMF) into the designs of the space shuttle propulsion systems. The guidelines consist of and identify supporting documentation; requirements for formulation, implementation, and integration of OCMF; associated compliance verification techniques and requirements; and OCMF terminology and nomenclature. The guidelines are directly applicable to the incorporation of OCMF into the design of space shuttle propulsion systems and the equipment with which the propulsion systems interface. The techniques and general approach, however, are also generally applicable to OCMF incorporation into the design of other space shuttle systems.

Source record↗

Viking type spacecraft rendezvous with the Martian moons.

The feasibility of a postlanding orbiter rendezvous with one or both of the Martian moons during a 1977 or 1979 follow-on Viking mission is investigated. Rendezvous is considered for two Viking trajectory options: landing from orbit and direct entry. Mission feasibility is demonstrated for launch by the Earth-to-orbit shuttle and by the Titan/Centaur booster. Required changes to the 1975 Viking hardware are outlined. Integrating the rendezvous into the ongoing Viking mission is shown to be a cost-effective approach.

Taylor, J. J.↗

Aeroacoustic computation of cylinder wake flow

Sound generation by uniform flow over a cylinder at the Reynolds number of 200 is calculated. The incompressible, time dependent flow field is first computed by standard computational fluid dynamics techniques using a stream function/vorticity formulation. The sound radiation is then obtained by integrating over the flow field with the Coriolis acceleration as the source term and a low frequency Green's function technique. Time histories, spectra, and directivity of the radiated sound are obtained. Comparisons with experimental data, where possible, indicate the feasibility of this computational aeroacoustics approach.

Hardin, J. C.↗

Accurate interlaminar stress recovery from finite element analysis

The accuracy and robustness of a two-dimensional smoothing methodology is examined for the problem of recovering accurate interlaminar shear stress distributions in laminated composite and sandwich plates. The smoothing methodology is based on a variational formulation which combines discrete least-squares and penalty-constraint functionals in a single variational form. The smoothing analysis utilizes optimal strains computed at discrete locations in a finite element analysis. These discrete strain data are smoothed with a smoothing element discretization, producing superior accuracy strains and their first gradients. The approach enables the resulting smooth strain field to be practically C1-continuous throughout the domain of smoothing, exhibiting superconvergent properties of the smoothed quantity. The continuous strain gradients are also obtained directly from the solution. The recovered strain gradients are subsequently employed in the integration o equilibrium equations to obtain accurate interlaminar shear stresses. The problem is a simply-supported rectangular plate under a doubly sinusoidal load. The problem has an exact analytic solution which serves as a measure of goodness of the recovered interlaminar shear stresses. The method has the versatility of being applicable to the analysis of rather general and complex structures built of distinct components and materials, such as found in aircraft design. For these types of structures, the smoothing is achieved with 'patches', each patch covering the domain in which the smoothed quantity is physically continuous.

Tessler, Alexander↗

Optimizing GRACE/GRACE-FO Data and A priori Hydrological Knowledge for Improved Global Terrestial Water Storage Component Estimates

The comprehensive information of global terrestrial water storage (TWS) components (soil moisture, groundwater, snow, surface water) is essential for effective assessment of water resource availability, climate variation, and disaster mitigation measures. Observational data provided by the Gravity Recovery And Climate Experiment (GRACE) and GRACE Follow-On satellite missions offer global TWS variation (ΔTWS) in terms of an integrated water column. However, GRACE spatial resolution is relatively coarse (i.e., 3°), and the vertically integrated value cannot be separated into ΔTWS components directly. This study demonstrates the feasibility to estimate ΔTWS components at any desired spatial-vertical resolution by effectively maintaining the native resolution of the employed hydrological knowledge. It utilizes a least-squares with constraints (LSC) approach to rigorously incorporate GRACE and GRACE-FO data and a priori hydrological knowledge, with the aim to improve global ΔTWS components’ accuracy and spatial resolution. The 3°×3° GRACE mascon derived ΔTWS data is disaggregated into the 0.5°×0.5° anomalous soil moisture storage (ΔSMS), groundwater storage (ΔGWS), snow water equivalent (ΔSWE), and surface water storage (ΔSWS) based on the covariance information obtained from the Community Atmosphere Biosphere Land Exchange (CABLE) and the PCRaster Global Water Balance (PCR-GLOBWB) models. Evaluation with different ground measurements and satellite products between 2002 and 2019 exhibits significantly improved accuracy in all individual ΔTWS components. This improvement is of particular note in ΔGWS and ΔSWS, where the LSC approach increases the globally averaged correlation values by approximately 0.13 and 0.05, respectively. Reliable prior knowledge leads to a more accurate ΔTWS component estimate, and the use of ensemble-mean knowledge yields the best result.

GRACE↗

Uniform high-k amorphous native oxide synthesized by oxygen plasma for top-gated transistors

The integration of high-k gate dielectrics with two-dimensional (2D) semiconducting channel materials is essential for high-performance and low-power electronics. However, the conformal deposition of a uniform high-k dielectric with sub-1-nm equivalent oxide thickness (EOT) and high interface quality on high-mobility 2D semiconductors is still challenging. Here we report a facile approach to synthesize a uniform high-k (ε r ~ 22) amorphous native oxide Bi 2 SeO x on the 2D semiconducting Bi2O2Se using O 2 plasma at room temperature. The conformal native oxide can directly serve as gate dielectrics with EOT of ~0.9 nm, while the original properties of underlying 2D Bi 2 O 2 Se is preserved. Furthermore, high-resolution area-selective oxidation of Bi 2 O 2 Se is achieved to fabricate discrete electronic components. This facile integration of a 2D semiconductor and its high-k native oxide holds high promise for next-generation nanoelectronics.

36 MATERIALS SCIENCE↗

Directly solar-pumped iodine laser for beamed power transmission in space

A new approach for development of a 50-kW directly solar-pumped iodine laser (DSPIL) system as a space-based power station was made using a confocal unstable resonator (CUR). The CUR-based DSPIL has advantages, such as performance enhancement, reduction of total mass, and simplicity which alleviates the complexities inherent in the previous system, master oscillator/power amplifier (MOPA) configurations. In this design, a single CUR-based DSPIL with 50-kW output power was defined and compared to the MOPA-based DSPIL. Integration of multiple modules for power requirements more than 50-kW is physically and structurally a sound approach as compared to building a single large system. An integrated system of multiple modules can respond to various mission power requirements by combining and aiming the coherent beams at the user's receiver.

Choi, S. H.↗