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At least 721 records · Page 40

Forecasting high-dimensional spatio-temporal systems from sparse measurements

This paper introduces a new neural network architecture designed to forecast high-dimensional spatio-temporal data using only sparse measurements. The architecture uses a two-stage end-to-end framework that combines neural ordinary differential equations (NODEs) with vision transformers. Initially, our approach models the underlying dynamics of complex systems within a low-dimensional space; and then it reconstructs the corresponding high-dimensional spatial fields. Many traditional methods involve decoding high-dimensional spatial fields before modeling the dynamics, while some other methods use an encoder to transition from high-dimensional observations to a latent space for dynamic modeling. In contrast, our approach directly uses sparse measurements to model the dynamics, bypassing the need for an encoder. This direct approach simplifies the modeling process, reduces computational complexity, and enhances the efficiency and scalability of the method for large datasets. We demonstrate the effectiveness of our framework through applications to various spatio-temporal systems, including fluid flows and global weather patterns. Although sparse measurements have limitations, our experiments reveal that they are sufficient to forecast system dynamics accurately over long time horizons. Our results also indicate that the performance of our proposed method remains robust across different sensor placement strategies, with further improvements as the number of sensors increases. This robustness underscores the flexibility of our architecture, particularly in real-world scenarios where sensor data is often sparse and unevenly distributed.

97 MATHEMATICS AND COMPUTING↗

Construction of MoS 2 /NiS 2 heterostructure with fast interfacial reaction kinetics for ultrafast sodium storage

Constructing heterostructure is a valid method to reinforcing sodium storage performance of transition metal chalcogenides materials. Herein, a simple, safe and controllable one step hydrothermal method is proposed to synthesize MoS 2 /NiS 2 heterostructure. Due to the difference in band gaps and work functions of MoS 2 and NiS 2 , the charges are redistributed at the MoS 2 /NiS 2 heterointerfaces, thereby accelerating the migration of electrons and Na + . The heterointerfaces provide extra active sites for storing Na + , thus increasing the sodium storage capacity of the heterostructure. Furthermore, the distinct redox potentials of NiS 2 and MoS 2 promote the structural stability of MoS 2 /NiS 2 heterostructure during the electrochemical reaction processes. Consequently, the obtained MoS 2 /NiS 2 heterostructure exhibits superior rate properties (339.4 mAh g –1 at 10 A g –1 ) and ultra-stable cycling stability (480.5 mAh g –1 after 350 cycles at 1 A g –1 ). Finally, this paper presents a valid strategy for creating heterostructure anodes with excellent sodium storage properties.

25 ENERGY STORAGE↗

A global/local analysis method for treating details in structural design

A method for analyzing global/local behavior of plate and shell structures is described. In this approach, a detailed finite element model of the local region is incorporated within a coarser global finite element model. The local model need not be nodally compatible (i.e., need not have a one-to-one nodal correspondence) with the global model at their common boundary; therefore, the two models may be constructed independently. The nodal incompatibility of the models is accounted for by introducing appropriate constraint conditions into the potential energy in a hybrid variational formulation. The primary advantage of this method is that the need for transition modeling between global and local models is eliminated. Eliminating transition modeling has two benefits. First, modeling efforts are reduced since tedious and complex transitioning need not be performed. Second, errors due to the mesh distortion, often unavoidable in mesh transitioning, are minimized by avoiding distorted elements beyond what is needed to represent the geometry of the component. The method is applied reduced to a plate loaded in tension and transverse bending. The plate has a central hole, and various hole sixes and shapes are studied. The method is also applied to a composite laminated fuselage panel with a crack emanating from a window in the panel. While this method is applied herein to global/local problems, it is also applicable to the coupled analysis of independently modeled components as well as adaptive refinement.

Aminpour, Mohammad A.↗

CpFe(CO) 2 Radical Generated from Dinuclear [CpFe(CO) 2 ] 2 and Mononuclear (Cp)(CO) 2 Fe(H): Density Functional Theory Is Accurate for One, But Not Both

Density functional theory (DFT) methods remain the most practical approach to calculating properties and reaction mechanisms of transition metal complexes. While the accuracy of DFT methods has been evaluated for some properties of mononuclear organometallic complexes there has been a general lack of evaluation for dinuclear organometallic complexes, in particular bonding changes related to reaction mechanisms. Here, this work evaluated DFT and coupled cluster methods for the accuracy of calculating the CpFe(CO) 2 radical (Fp•) generated from dinuclear [CpFe(CO) 2 ] 2 (Fp 2 ) and mononuclear [(Cp)(CO) 2 Fe(H)] (Fp-H). This transition metal radical fragment was evaluated because dinuclear complexes built with it have recently shown a variety of unique reactions but has proven challenging to accurately calculate with DFT methods. Here we show that DFT methods provide a surprising wide range of fragmentation energies for Fp 2 and lower and mid rung DFT methods as well as DLPNO–CCSD(T) perform well for this dissociation energy. The highest rung double-hybrid methods have a large range in the Fp 2 dissociation energy, and the energy greatly depends on the amount of MP2 correlation energy included. For generating Fp• from Fp-H the lower and mid rung methods that worked well for Fp 2 showed significant error. Double-hybrid methods unfortunately are only accurate for the Fe–H bond if they are very inaccurate for the Fp 2 dissociation energy. While DLPNO–CCSD(T) is not perfect, and not close to chemically accurate for the Fe–H bond, it does provide reasonable accuracy for both Fp 2 and Fp-H dissociation energies.

density functional theory↗

On the extension of the MCSCF/CI method

Research conducted during this period was focused on two main areas: (1) bonding in transition metal oxides; and (2) adsorption of CO on Al and Ni. In both of these theoretical studies a major interest was to obtain a better understanding of the nature of the bonding in transition metal containing systems. The studies used self consistent field (SCF), multi-configuration self cosistent field (MCSCF) and configuration interaction (CI) methods in the treatment of the transition metal oxides and only the SCF method in the adsorption studies. The reports of three principle investigators who contributed to this work during the tenure of the project are presented along with associated published papers.

Bauschlicher, C., Jr.↗

On the bulk compaction of brittle granular materials, Part III: Brittle‐to‐ductile transition and yield strength

A new and simple method is presented that enables the estimation of the yield strength (σ y ) of brittle materials (e.g., ceramics, glasses). It results from the combination of sufficiently high-stress compaction of their granular form, postmortem analysis of the crushed particles to identify the critical particle size corresponding to their brittle-to-ductile transition, and the use of a developed and simple analytical expression. Here, this method was an outcome from Part I of this three-paper series. To execute it, a granular brittle material is compacted to a sufficiently high stress, whereby the acting comminution produces both a fraction of particles having a sufficiently small size formed by ductile or plastic-like deformation and a remaining fraction of larger particles formed from brittle fracture. Postmortem microscopy is then used to identify the smallest particle size whose morphology indicates it formed from brittle fracture (d B2D ). The brittle material's σ y can then be estimated using a combination of the d B2D , Kendall's and Griffith's theories, a priori knowledge of the material's fracture toughness (K Ic ), and a fracture mechanics shape factor constant (Y) using σ y = √((32 π K Ic 2 )/(3 Y 2 d B2D )). The method's development and its use to estimate σ y for several vitreous silicates, α-quartzes, and NaCl are provided.

Compaction↗

Monte Carlo Study of Magnetic and Thermal Phase Transitions of a Diluted Magnetic Nanosystem

Monte Carlo (MC) simulation method with the Metropolis algorithm is used to study the magnetic and thermal phase transition properties of a spherical nanoparticle. The system consists of two concentric spheres of rays R{sub C} and R{sub S}, respectively (R{sub c} < R{sub s}). For r < R{sub c}, the spin is σ = ±3 /2 and ±1 /2, and for R{sub C} < r ≤ R{sub S}, the spin is S = ±7 /2, + 5/2, ±3 /2, and ±1 /2 with antiferromagnetic interface coupling. Between R{sub C} and R{sub S}, the sites are populated with the probability (p). We present a detailed discussion on the magnetic and thermal phase transition characteristics of the system under consideration. Our investigations show that this system can be used as a magnetic nanostructure possessing potential applications in magnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Perturbative theoretical model of electronic transient circular dichroism spectroscopy of molecular aggregates

A chiral analog of transient absorption spectroscopy, transient circular dichroism (TCD) spectroscopy is an emerging time-resolved method. Both spectroscopic methods can probe the electronic transitions of a sample, and TCD is additionally sensitive to the dynamic aspects of chirality, such as those induced by molecular excitons. Here, we develop a theoretical description of TCD for electronic multi-level models in which the pump pulse is linearly polarized and probe pulse is alternately left- and right-circularly polarized. We derive effective response functions analogous to those often used to describe other four-wave mixing methods and then simulate and analyze TCD spectra for three representative multi-level electronic model systems. We elaborate on the presence and detection of the spectral signatures of electronic coherences.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Design of laminar flow bodies in compressible flow

An optimization method was developed to design axisymmetric body shapes such as fuselages, nacelles, and external fuel tanks with increased transition Reynolds numbers in subsonic compressible flow. The method involves a constraint minimization procedure coupled with analysis of the inviscid and viscous flow regions, and linear stability analysis of the compressible boundary-layer. Boundary-layer transition is predicted by a 'hybrid' transition criterion based on Granville's transition criterion and a criterion using linear stability theory coupled with the e(sup n)-method. A tiptank of a business jet is used as an example to illustrate that the method can be utilized to design an axisymmetric body shape with extensive natural laminar flow. On the original tiptank boundary layer transition is predicted to occur at a transition Reynolds number of 6.04 x 10 6 on the original tiptank. On the designed body shape a transition Reynolds number of 7.22 x 10 6 is predicted using compressible linear stability theory coupled with e n -method.

Simha S. Dodbele↗

Role of opacity at the 9 keV back lighter energy used in measuring the equation of state of boron at pressures up to a Gbar

Many experiments have been conducted at the National Ignition Facility to measure the equation of state Hugoniot of plastic, boron, and diamond at extreme pressures up to a Gbar. The “Gbar” design employs a strong spherically converging shock launched through a solid ball of material using a hohlraum radiation drive. The shock front conditions are characterized using X-ray radiography, typically at energies near 9 keV. Here we examine how the opacity of boron at 9 keV changes at high pressures and temperatures. Understanding this is vital to unfolding the density in the shock front as pressures exceed 100 Mbar. We compare opacity calculations from a number of methods including the legacy XSN opacity tables, super transition array (STA), average atom (AVAT), and detailed configuration accounting (DCA) methods. We examine how the changing opacity is correlated with the K-shell occupation calculated using the opacity methods as well as other electronic structure methods such as MECCA, Purgatorio, and an all-electron Kohn-Sham density functional theory calculation that uses optimized all-electron norm-conserving Vanderbilt pseudopotentials (ONCV). We also examine the relative contribution of free-free opacity to the overall opacity, which is dominated by bound-free absorption.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

High-resolution Transit Spectroscopy of Warm Saturns

We present high-resolution optical transmission spectroscopy of two sub-Saturn mass transiting exoplanets, HAT-P-12b and WASP-69b. With relatively low densities and high atmospheric scale heights, these planets are particularly well-suited to characterization through transit spectroscopy, and serve as ideal candidates for extending previously tested methods to lower planetary masses. Using a single transit for each planet, we take advantage of the Doppler cross-correlation technique to search for sodium, potassium, and water absorption features. Our analysis reveals a likely (3.2σ) detection of sodium absorption features in the atmosphere of HAT-P-12b, and enables us to place constraints on the presence of alkaline and molecular species in the atmospheres of both planets. With our results, we highlight the efficacy of ground-based campaigns for characterizing exoplanetary atmospheres and pave the way for future analyses of low-mass planets.

79 ASTRONOMY AND ASTROPHYSICS↗

The Effect of Laminar Flow on Rotor Hover Performance

The topic of laminar flow effects on hover performance is introduced with respect to some historical efforts where laminar flow was either measured or attempted. An analysis method is outlined using combined blade element, momentum method coupled to an airfoil analysis method, which includes the full e(sup N) transition model. The analysis results compared well with the measured hover performance including the measured location of transition on both the upper and lower blade surfaces. The analysis method is then used to understand the upper limits of hover efficiency as a function of disk loading. The impact of laminar flow is higher at low disk loading, but significant improvement in terms of power loading appears possible even up to high disk loading approaching 20 ps f. A optimum planform design equation is derived for cases of zero profile drag and finite drag levels. These results are intended to be a guide for design studies and as a benchmark to compare higher fidelity analysis results. The details of the analysis method are given to enable other researchers to use the same approach for comparison to other approaches.

Overmeyer, Austin D.↗

Divacancy binding energy, formation energy and surface energy of BCC transition metals using MEAM potentials

The modified embedded atom method (MEAM) potential parameters have been employed to calculate the unrelaxed divacancy formation energy, binding energy and surface energies for low index planes in bcc transition metals. The calculated results of divacancy binding energy and vacancy formation energy compare well with experimental and other available calculated results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Density functional study of CaN mono and bilayer on Cu(001)

Density functional - pseudopotential calculations are performed to provide first-principles insights into magnetic behaviour of bulk CaN and CaN monolayers on Cu(001) in the rock-salt (RS) and zinc-blende (ZB) structures. Our results indicate that both RS- and ZB-CaN exhibit half-metallic ferromagnetism originated from the incomplete 2p shell of the nitrogen ion. In contrast to the bulk CaN, the CaN monolayers on Cu(001) generally favor ZB structure. We argue that the more stable ZB-CaN thin films on Cu(001) are nonmagnetic, because of strong Cu-N bonding at the interface, while the less stable Ca terminated ZB-CaN thin films exhibit half-metallic ferromagnetism. The transition path between the high energy ferromagnetic and the stable nonmagnetic configurations of the ZB-CaN monolayer on Cu(001) are studied by using the nudged elastic band method. We observe a two stages transition and an activation barrier of about 1.18 eV in the minimum energy path of this transition.

36 MATERIALS SCIENCE↗

Computationally efficient characterization of potential energy surfaces based on fingerprint distances

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows us to understand important characteristics like thermodynamic, dynamic, and structural properties. Unfortunately computing the transition states and reaction pathways in addition to the significant energetically low-lying local minima is a computationally demanding task. We here introduce a computationally efficient method that is based on a combination of the minima hopping global optimization method and the insight that uphill barriers tend to increase with increasing structural distances of the educt and product states. This method allows us to replace the exact connectivity information and transition state energies with alternative and approximate concepts. Without adding any significant additional cost to the minima hopping global optimization approach, this method allows us to generate an approximate network of the minima, their connectivity, and a rough measure for the energy needed for their interconversion. This can be used to obtain a first qualitative idea on important physical and chemical properties by means of a disconnectivity graph analysis. Besides the physical insight obtained by such an analysis, the gained knowledge can be used to make a decision if it is worthwhile or not to invest computational resources for an exact computation of the transition states and the reaction pathways. Furthermore it is demonstrated that the here presented method can be used for finding physically reasonable interconversion pathways that are promising input pathways for methods like transition path sampling or discrete path sampling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational Fluid Dynamics Methods Used in the Development of the Space Launch System Liftoff and Transition Lineloads Databases

The objective of this paper is to document the reasoning and trade studies that supported the selection of appropriate tools for constructing aerodynamic lineload databases for the Liftoff and Transition phases of flight for launch vehicles. These decisions were made amid the maturation of an evolving workflow for generating databases on variants of the Space Launch System launch vehicle, with most being based on results from brief developmental studies performed in response to specific, unforeseen challenges that were encountered in analyzing a given configuration. This report is intended to provide a summary of the results and the decision-making processes chronologically over the design cycles of various configurations, starting with isolated free-air bodies for the Block 1 Crew, then the Block 1B Crew and Cargo configurations, and most recently the Block 1B Crew configuration in proximity to the launch tower. The results from these analyses led to the selection of the CREATE-AV Kestrel flowsolver for simulating these problems. The need to accurately capture the expected leeward-wake flow field characteristics required the use of Delayed Detached Eddy Simulation (DDES) method, for which the vorticity magnitude was employed as the solution Adaptive Mesh Refinement (AMR) function over the off-body Cartesian grid region. In addition, the Spalart-Allmaras (SA) model is used to account for the flow turbulence effects.

Ratnayake, Nalin A.↗

Inferring topological transitions in pattern-forming processes with self-supervised learning

Abstract The identification of transitions in pattern-forming processes are critical to understand and fabricate microstructurally precise materials in many application domains. While supervised methods can be useful to identify transition regimes, they need labels, which require prior knowledge of order parameters or relevant microstructures describing these transitions. Instead, we develop a self-supervised, neural-network-based approach that does not require predefined labels about microstructure classes to predict process parameters from observed microstructures. We show that assessing the difficulty of solving this inverse problem can be used to uncover microstructural transitions. We demonstrate our approach by automatically discovering microstructural transitions in two distinct pattern-forming processes: the spinodal decomposition of a two-phase mixture and the formation of binary-alloy microstructures during physical vapor deposition of thin films. This approach opens a path forward for discovering unseen or hard-to-discern transitions and ultimately controlling complex pattern-forming processes.

Abram, Marcin↗

Bio-reinforced composite development for additive manufacturing: Nanocellulose-PLA

Additive manufacturing (AM) is transitioning from being only a prototyping method towards becoming a manufacturing technique for the quick production of parts with complex geometries. For the complete realization of this transition, the mechanical properties of the printed parts have to meet the requirements of actual load-bearing structural components. Integration of a reinforcing second phase into a polymer is a viable approach for the improvement of resins mechanical performance. Addition of carbon fibers into acrylonitrile-butadiene-styrene (ABS) has already been shown to improve its mechanical properties compared to the neat ABS resin (both additively manufactured), and led to the manufacture of world s first 3D-printed car. However, both ABS resin and carbon fibers are petroleum-based products, and there is a continuous search for alternative, bio-sourced, renewable materials as a feedstock for manufacturing. Towards this direction, we have investigated the potential of cellulose nanofibril-reinforced polylactic acid (PLA) resin systems as an alternative. CNF-PLA composite systems with up to 40 wt% CNF loadings were prepared via compression molding technique and tested. Significant improvements in both tensile strength (80%) and elastic modulus (128%) were observed. Filaments prepared from the same compositions were also successfully 3D-printed into tensile testing specimens with up to 30% CNF concentrations, and showed similar improvements in mechanical performance. Although CNFs were not individually dispersed in PLA matrix, they were observed to be well blended with the polymer based on SEM micrographs. In summary, preparation and 3D-printing of a 100% bio-based feedstock material with the mechanical properties comparable to the carbon fiber-ABS system was successfully demonstrated that it can open up new window of opportunities in the additive manufacturing industry. Acknowledgement Research sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle, LLC.

09 BIOMASS FUELS↗