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NASA NTRS2000

Magnetoelastic sensors in combination with nanometer-scale honeycombed thin film ceramic TiO2 for remote query measurement of humidity

Ribbonlike magnetoelastic sensors can be considered the magnetic analog of an acoustic bell; in response to an externally applied magnetic field impulse the sensors emit magnetic flux with a characteristic resonant frequency. The magnetic flux can be detected external to the test area using a pick-up coil, enabling query remote monitoring of the sensor. The characteristic resonant frequency of a magnetoelastic sensor changes in response to mass loads. [L.D. Landau and E. M. Lifshitz, Theory of Elasticity, 3rd ed. (Pergamon, New York, 1986). p. 100].Therefore, remote query chemical sensors can be fabricated by combining the magnetoelastic sensors with a mass changing, chemically responsive layer. In this work magnetoelastic sensors are coated with humidity-sensitive thin films of ceramic, nanodimensionally porous TiO2 to make remote query humidity sensors. c2000 American Institute of Physics.

NASA Discipline Life Sciences Technologies↗

DOE OSTI2022

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure

Predicting the glass transition temperature (T g ) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict T g of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 T g data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for T g . MD simulations further unravel the fundamental roles of those chemical building blocks in dynamical heterogeneity and local mobility of CPs at a molecular level. The developed ML model is demonstrated for its capability of predicting T g of several new high-performance solar cell materials to a good approximation. The established predictive framework facilitates the design and prediction of T g of complex CPs, paving the way for addressing device stability issues that have hampered the field from developing stable organic electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Machine learning insights into microstructural origins of transport and mechanical properties in porous microstructures

Multifunctional porous materials are increasingly needed across various fields, but their complex microstructures create significant challenges due to the intricate microstructure-property relationships. This complexity, combined with limitations of traditional analysis methods, hinders efforts to understand and optimize microstructure–property relationships. Here, to address this, we integrate physics-based mesoscale modeling with interpretable machine learning (ML) to uncover how microstructural features govern effective diffusivity and elastic modulus. At constant porosity, we show diffusivity varies by over 150 × and modulus by ∼50 ×, highlighting the power of microstructure engineering. Statistical analysis reveals bimodal behavior in diffusivity and unimodal in modulus. ML identifies connectivity as the dominant factor, while modulus is also sensitive to domain size and feature interactions. Controlled simulations further highlight domain shape as a critical feature for modulus. This framework enables efficient exploration of microstructure-property correlations, offering new insights to guide the design of advanced porous materials.

Bicontinuous microstructure↗

DOE OSTI2021

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗

DOE OSTI2025

Disorder-induced spin excitation continuum and spin-glass ground state in the inverse spinel CuGa 2 O 4

Spinel-structured compounds serve as prototypical examples of highly frustrated systems and are promising candidates for realizing the long-sought quantum spin liquid (QSL) state. However, structural disorder is inevitable in many real QSL candidates and its impact remains a topic of intense debate. In this work, we conduct comprehensive investigations on CuGa 2 ⁢ O 4 , a spinel compound with significant structural disorder, focusing on its thermodynamic properties and spectroscopic behaviors. No long-range magnetic order is observed down to ∼80 mK, as evidenced by magnetic susceptibility, specific-heat, and elastic neutron scattering measurements. More intriguingly, inelastic neutron scattering experiments reveal a broad gapless continuum of magnetic excitations around the Brillouin zone boundary, resembling the magnetic excitation spectra expected for a QSL. Nevertheless, a spin-freezing transition at 𝑇 f ≈ 0.88 K is identified from the cusp in the dc susceptibility curves, where a bifurcation between zero-field-cooling and field-cooling curves occurs. Furthermore, ac susceptibility measurements show a peak close to 𝑇 f at low frequency, which shifts to higher temperature with increasing frequency. These results show that CuGa 2 ⁢ O 4 has a spin-glass ground state, consistent with the establishment of short-range order inferred from the specific-heat measurements. Collectively, these results illustrate the crucial role of disorder in defining the excitation spectrum out of the disordered ground state. Furthermore, our findings shed light onto the broader class of 𝐴⁢𝐵 2 ⁢O 4 spinels and advance our understanding of the spin dynamics in magnetically disordered systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1981

Analysis of interface cracks in adhesively bonded lap shear joints, part 4

Conservation laws of elasticity for nonhomogeneous materials were developed and were used to study the crack behavior in adhesively bonded lap shear joints. By using these laws and the fundamental relationships in fracture mechanics of interface cracks, the problem is reduced to a pair of linear algebraic equations, and stress intensity solutions can be determined directly by information extracted from the far field. The numerical results obtained show that: (1) in the lap-shear joint with a given adherend, the opening-mode stress intensity factor, (K sub 1) is always larger than that of the shearing-mode (K sub 2); (2) (K sub 1) is not sensitive to adherent thickness abut (K sub 2) increases rapidly with increasing thickness; and (3) (K sub 1) and (K sub 2) increase simultaneously as the interfacial crack length increases.

Wang, S. S.↗

NASA NTRS1991

Elastic stress analysis of three-dimensional solids with small holes by BEM

An advanced level development of the boundary element method is presented for the elastic stress analysis of a three-dimensional solid containing a large number of small diameter, tubular shaped holes. The formulation has been developed such that these holes can be modeled by a system of curvilinear line elements, resulting in substantial savings in both data preparation and computing costs. This is accomplished by assuming a variation in the displacement field along the circumference defined in terms of trigonometric functions together with a linear or quadratic variation of displacements along the longitudinal direction.

Henry, D. P., Jr.↗

NASA NTRS1994

Coupled electromechanical response of composite beams with embedded piezoelectric sensors and actuators

Unified mechanics are developed with the capability to model both sensory and active composite laminates with embedded piezoelectric layers. A discrete-layer formulation enables analysis of both global and local electromechanical response. The mechanics include the contributions from elastic, piezoelectric, and dielectric components. The incorporation of electric potential into the state variables permits representation of general electromechanical boundary conditions. Approximate finite element solutions for the static and free-vibration analysis of beams are presented. Applications on composite beams demonstrate the capability to represent either sensory or active structures and to model the complicated stress-strain fields, the interactions between passive/active layers, interfacial phenomena between sensors and composite plies, and critical damage modes in the material. The capability to predict the dynamic characteristics under various electrical boundary conditions is also demonstrated.

Saravanos, D. A.↗

NASA NTRS1993

A survey of parametrized variational principles and applications to computational mechanics

This survey paper describes recent developments in the area of parametrized variational principles (PVP's) and selected applications to finite-element computational mechanics. A PVP is a variational principle containing free parameters that have no effect on the Euler-Lagrange equations. The theory of single-field PVP's based on gauge functions (also known as null Lagrangians) is a subset of the inverse problem of variational calculus that has limited value. On the other hand, multifield PVP's are more interesting from theoretical and practical standpoints. Following a tutorial introduction, the paper describes the recent construction of multifield PVP's in several areas of elasticity and electromagnetics. It then discusses three applications to finite-element computational mechanics: the derivation of high-performance finite elements, the development of element-level error indicators, and the constructions of finite element templates. The paper concludes with an overview of open research areas.

Felippa, Carlos A.↗

DOE OSTI2020

Electrical and Elastic Properties of Individual Single-Layer Nb 4 C 3 T x MXene Flakes

2D carbides and nitrides (MXenes) are widely recognized for their exceptional promise for numerous applications. However, physical property measurements of their individual monolayers remain very limited despite their importance for revealing the intrinsic physical properties of MXenes. The first mechanical and electrical measurements of individual single-layer flakes of Nb 4 C 3 T x MXene, which are prepared via an improved synthetic method are reported. Characterization of field-effect transistor devices based on individual single-layer Nb 4 C 3 T x flakes shows an electrical conductivity of 1024 ± 165 S cm -1 , which is two orders of magnitude higher than the previously reported values for bulk Nb 4 C 3 T x assemblies, and an electron mobility of 0.41 ± 0.27 cm 2 V -1 s -1 . Atomic force microscopy nanoindentation measurements of monolayer Nb 4 C 3 T x membranes yield an effective Young's modulus of 386 ± 13 GPa, assuming a membrane thickness of 1.26 nm. This is the highest value reported for nanoindentation measurements of solution-processable 2D materials, revealing the potential of Nb 4 C 3 T x as a primary component for various mechanical applications. In conclusion, the agreement between the mechanical properties of 2D Nb 4 C 3 T x MXene and cubic NbC suggests that the extensive experimental data on bulk carbides could be useful for identifying new MXenes with improved functional characteristics.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Shape design sensitivity analysis and optimization of three dimensional elastic solids using geometric modeling and automatic regridding

An automatic regridding method and a three dimensional shape design parameterization technique were constructed and integrated into a unified theory of shape design sensitivity analysis. An algorithm was developed for general shape design sensitivity analysis of three dimensional eleastic solids. Numerical implementation of this shape design sensitivity analysis method was carried out using the finite element code ANSYS. The unified theory of shape design sensitivity analysis uses the material derivative of continuum mechanics with a design velocity field that represents shape change effects over the structural design. Automatic regridding methods were developed by generating a domain velocity field with boundary displacement method. Shape design parameterization for three dimensional surface design problems was illustrated using a Bezier surface with boundary perturbations that depend linearly on the perturbation of design parameters. A linearization method of optimization, LINRM, was used to obtain optimum shapes. Three examples from different engineering disciplines were investigated to demonstrate the accuracy and versatility of this shape design sensitivity analysis method.

Yao, Tse-Min↗

NASA NTRS2014

High Spectral Resolution Lidar and MPLNET Micro Pulse Lidar Aerosol Optical Property Retrieval Intercomparison During the 2012 7-SEAS Field Campaign at Singapore

From August 2012 to February 2013 a High Resolution Spectral Lidar (HSRL; 532 nm) was deployed at that National University of Singapore near a NASA Micro Pulse Lidar NETwork (MPLNET; 527 nm) site. A primary objective of the MPLNET lidar project is the production and dissemination of reliable Level 1 measurements and Level 2 retrieval products. This paper characterizes and quantifies error in Level 2 aerosol optical property retrievals conducted through inversion techniques that derive backscattering and extinction coefficients from MPLNET elastic single-wavelength datasets. MPLNET Level 2 retrievals for aerosol optical depth and extinction/backscatter coefficient profiles are compared with corresponding HSRL datasets, for which the instrument collects direct measurements of each using a unique optical configuration that segregates aerosol and cloud backscattered signal from molecular signal. The intercomparison is performed, and error matrices reported, for lower (0-5km) and the upper (>5km) troposphere, respectively, to distinguish uncertainties observed within and above the MPLNET instrument optical overlap regime.

MPL↗

DOE OSTI2025

Interplay of Nuclear and New Physics with Low-Energy Neutrino Sources

Low-energy neutrino sources, such as those from stopped pion or core-collapse supernova, interact with target nuclei in detectors through either coherent elastic or inelastic scattering processes. These interactions provide valuable insights into various Standard Model and Beyond the Standard Model phenomena, with significant implications for nuclear physics, particle physics, and astrophysics. The precision of coherent elastic scattering, where the nucleus remains in its ground state, depends on the accuracy of the underlying weak form factor of the nucleus. In contrast, inelastic scattering, where neutrinos excite the target nucleus to low-lying nuclear states, involves complex nuclear structures and dynamics and are quite poorly constrained. In this talk, I will present an overview of the field, highlight recent advancements, and outline future directions.

Pandey, Vishvas [Fermilab] (ORCID:0000000230827987↗

NASA NTRS1980

A mixed-mode crack analysis of isotropic solids using conservation laws of elasticity

A simple and convenient method of analysis for studying two-dimensional mixed-mode crack problems is presented. The analysis is formulated on the basis of conservation laws of elasticity and of fundamental relationships in fracture mechanics. The problem is reduced to the determination of mixed-mode stress-intensity factor solutions in terms of conservation integrals involving known auxiliary solutions. One of the salient features of the present analysis is that the stress-intensity solutions can be determined directly by using information extracted in the far field. Several examples with solutions available in the literature are solved to examine the accuracy and other characteristics of the current approach. This method is demonstrated to be superior in its numerical simplicity and computational efficiency to other approaches. Solutions of more complicated and practical engineering fracture problems dealing with the crack emanating from a circular hole are presented also to illustrate the capacity of this method

Yau, J. F.↗

NASA NTRS1990

On refined theories of composite laminates

A review of the developments in the displacement-based theories of plates is presented. It is shown that many of the third-order theories reported in the literature are based on the same or equivalent displacement field, and thus lead to the same results. A strain-consistent third-order theory is presented, which contains most existing third-order plate theories as special cases. The layer-wise laminate plate theory proposed is also reviewed. The accuracy of the theories is evaluated by comparing the numerical solutions with those of the three-dimensional elasticity theory.

Reddy, J. N.↗

DOE OSTI2025

Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models

We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.

2D materials↗

NASA NTRS1982

O1, P1, N2 models of the global ocean tide on an elastic earth plus surface potential and spherical harmonic decompositions for M2, S2, and K1

The models of M2, S2, and K1 presented in Parke and Hendershott (1980) are supplemented with models of O1, P1, and N2. The models satisfy specified elevation boundary conditions and are generated by fighting a small number of test functions to island data. Maps are presented of the geocentric tide, the induced free space potential, the induced vertical component of the solid earth tide, and the induced vertical component of the gravitational field for each new component. Maps of the tidal potential seen by an observer fixed to the surface of the solid earth are also presented for all six constituents. Spherical harmonic coefficients up to order four and the rms magnitude of the coefficients to order fifteen are presented for each constituent. The rms magnitudes of the P1 and K1 coefficients normalized by their respective equilibrium amplitudes are compared to determine the effect of the diurnal core resonance.

Parke, M. E.↗

NASA NTRS1984

Inviscid fluid in high frequency excitation field

The influence of high frequency excitations (HFE) on a fluid is investigated. The response to these excitations is decomposed in two parts: 'slow' motion, which practically remains unchanged during the vanishingly small period tau, and 'fast' motion whose value during this period is negligible in terms of displacements, but is essential in terms of the kinetic energy. After such a decomposition the 'slow' and 'fast' motions become nonlinearly coupled by the corresponding governing equations. This coupling leads to an 'effective' potential energy which imparts some 'elastic' properties to the fluid and stabilizes laminar flows.

Zak, M.↗