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At least 451 records · Page 25

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DOE OSTI2024

Coordination-induced O-H/N-H bond weakening by a redox non-innocent, aluminum-containing radical

Abstract Several renewable energy schemes aim to use the chemical bonds in abundant molecules like water and ammonia as energy reservoirs. Because the O-H and N-H bonds are quite strong (>100 kcal/mol), it is necessary to identify substances that dramatically weaken these bonds to facilitate proton-coupled electron transfer processes required for energy conversion. Usually this is accomplished through coordination-induced bond weakening by redox-active metals. However, coordination-induced bond weakening is difficult with earth’s most abundant metal, aluminum, because of its redox inertness under mild conditions. Here, we report a system that uses aluminum with a redox non-innocent ligand to achieve significant levels of coordination-induced bond weakening of O-H and N-H bonds. The multisite proton-coupled electron transfer manifold described here points to redox non-innocent ligands as a design element to open coordination-induced bond weakening chemistry to more elements in the periodic table.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Interaction of a pseudo-π C—C bond with cuprous and argentous chlorides: Cyclopropane⋯CuCl and cyclopropane⋯AgCl investigated by rotational spectroscopy and ab initio calculations

Strongly bound complexes (CH{sub 2}){sub 3}⋯MCl (M = Cu or Ag), formed by non-covalent interaction of cyclopropane and either cuprous chloride or argentous chloride, have been generated in the gas phase by means of the laser ablation of either copper or silver metal in the presence of supersonically expanded pulses of a gas mixture containing small amounts of cyclopropane and carbon tetrachloride in a large excess of argon. The rotational spectra of the complexes so formed were detected with a chirped-pulse, Fourier transform microwave spectrometer and analysed to give rotational constants and Cu and Cl nuclear quadrupole coupling constants for eight isotopologues of each of (CH{sub 2}){sub 3}⋯CuCl and (CH{sub 2}){sub 3}⋯AgCl. The geometry of each of these complexes was established unambiguously to have C{sub 2v} symmetry, with the three C atoms coplanar, and with the MCl molecule lying along a median of the cyclopropane C{sub 3} triangle. This median coincides with the principal inertia axis a in each of the two complexes (CH{sub 2}){sub 3}⋯MCl. The M atom interacts with the pseudo-π bond linking the pair of equivalent carbon atoms {sup F}C (F = front) nearest to it, so that M forms a non-covalent bond to one C—C edge of the cyclopropane molecule. The (CH{sub 2}){sub 3}⋯MCl complexes have similar angular geometries to those of the hydrogen- and halogen-bonded analogues (CH{sub 2}){sub 3}⋯HCl and (CH{sub 2}){sub 3}⋯ClF, respectively. Quantitative details of the geometries were determined by interpretation of the observed rotational constants and gave results in good agreement with those from ab initio calculations carried out at the CCSD(T)(F12*)/aug-cc-pVTZ-F12 level of theory. Interesting geometrical features are the lengthening of the {sup F}C—{sup F}C bond and the shrinkage of the two equivalent {sup B}C—{sup F}C (B = back) bonds relative to the C—C bond in cyclopropane itself. The expansions of the {sup F}C—{sup F}C bond are 0.1024(9) Å and 0.0727(17) Å in (CH{sub 2}){sub 3}⋯CuCl and (CH{sub 2}){sub 3}⋯AgCl, respectively, according to the determined r{sub 0} geometries. The C—C bond lengthening is in each case about four times that observed by similar methods in the corresponding complexes of MCl with ethyne and ethene, even though the cyclopropane complexes are more weakly bound than their ethyne and ethene analogues. Reasons for the larger increase in r(CC) in the pseudo-π complexes are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Surface Preparation Techniques for Adhesive Bonding of Aluminum and Copper

Adhesive bonding is a commonly used technique to join different parts or structures. The bonding is attributed surface adhesion. Adhesion is defined by the ASTM as “the state in which two surfaces are held together by interfacial forces which consist of valence force or interlocking action or both.” Both of these are highly dependent on the surface conditions, which makes the surface preparation very critical to the performance of adhesive bonding. Obtaining a strong adhesive bond requires various considerations. Wegman and Levi describe several key steps of adhesive bonding that are summarized here: receiving materials, knowledge of the fabrication process for the parts, mating the parts to be bonded, and surface preparation. Among all these steps, surface preparation is usually the most critical, complex, and frequently neglected step in the bonding sequence. Surface preparation can remove the intermediate surface, paint, rust or oxide layer. Different materials including adherents, adhesives, and chemicals require different surface preparation techniques but in general, the surface preparation needs to consider the cleanliness, roughness, and functionality of the surface. Adhesive bonding techniques specific to Aluminum and Copper are highlighted.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report

36 MATERIALS SCIENCE↗

NASA NTRS1985

Rapid adhesive bonding of advanced composites and titanium

Rapid adhesive bonding (RAB) concepts utilize a toroid induction technique to heat the adhesive bond line directly. This technique was used to bond titanium overlap shear specimens with 3 advanced thermoplastic adhesives and APC-2 (graphite/PEEK) composites with PEEK film. Bond strengths equivalent to standard heated-platen press bonds were produced with large reductions in process time. RAB produced very strong bonds in APC-2 adherend specimens; the APC-2 adherends were highly resistant to delamination. Thermal cycling did not significantly affect the shear strengths of RAB titanium bonds with polyimide adhesives. A simple ultrasonic non-destructive evaluation process was found promising for evaluating bond quality.

Stein, B. A.↗

NASA NTRS1985

Bonding and nondestructive evaluation of graphite/PEEK composite and titanium adherends with thermoplastic adhesives

Bonded single overlap shear specimens were fabricated from Graphite/PEEK (Polyetheretherketone) composite adherends and titanium adherends. Six advanced thermoplastic adhesives were used for the bonding. The specimens were bonded by an electromagnetic induction technique producing high heating rates and high-strength bonds in a few minutes. This contrasts with conventionally heated presses or autoclaves that take hours to process comparable quality bonds. The Graphite/PEEK composites were highly resistant to delamination during the testing. This allowed the specimen to fail exclusively through the bondline, even at very high shear loads. Nondestructive evaluation of bonded specimens was performed ultrasonically by energizing the entire thickness of the material through the bondline and measuring acoustic impedance parameters. Destructive testing confirmed the unique ultrasonic profiles of strong and weak bonds, establishing a standard for predicting relative bond strength in subsequent specimens.

Hodges, W. T.↗

NASA NTRS1993

A study of strength evaluations of EDNi/EDCu/NARloy-Z bonded joints

Dissimilar material interfaces can be found in many materials and structural bonds such as composite materials, welded parts, inclusion in matrix, bond between metallic and ceramic materials, and so forth. One of such structural bonds can be seen in the main combustion chamber (MCC) of the Space Shuttle Main Engine (SSME). In this study, from a practical sense, the primary concern is to understand the systems response of EDNi/EDCu/NARloy-Z bonded joints using stress values approximated by the finite element method to determine an influence of the variation of structural bond parameters on the bonded joints, and consequently main combustion chamber of the Space Shuttle Main Engine. The results presented in this study could be an appropriate indicator for a good bond of EDNi/DECu/NARloy-Z layers with the desired thickness of copper deposition in the SSME MCC manufacturing process. Furthermore, the results from this study appear to be applicable to any bonded joints that can be characterized by the parameters and assumptions used in this analysis.

Min, J. B.↗

NASA NTRS1999

Proceedings of the First Annual Symposium for Nondestructive Evaluation of Bond Strength

Quantitative adhesive bond strength measurement has been an issue for over thirty years. Utilization of nonlinear ultrasonic nondestructive evaluation methods has shown more effectiveness than linear methods on adhesive bond analysis, resulting in an increased sensitivity to changes in bondline conditions. Correlation to changes in higher order material properties due to microstructural changes using nonlinear ultrasonics has been shown and could relate to bond strength. Nonlinear ultrasonic energy is an order of magnitude more sensitive than linear ultrasound to these material parameter changes and to acoustic velocity changes caused by the acoustoelastic effect when a bond is prestressed. This increased sensitivity will assist in getting closer to quantitative measurement of adhesive bond strength. Signal correlations between non-linear ultrasonic measurements and initialization of bond failures have been successfully measured. This paper reviews nonlinear bond strength research efforts presented by university and industry experts at the First Annual Symposium for Nondestructive Evaluation of Bond Strength organized by the NDE Sciences Branch at NASA Langley in November 1997.

Roberts, Mark J.↗

NASA NTRS1998

The Dissociation Energies of He2, HeH, and ArH; A Bond Function Study

The bond energies and bond lengths are determined for He2, HeH, and ArH at the CCSD(T) level using both atom-centered basis sets and those that include bond functions. The addition of bond functions dramatically improves the rate of convergence of the results with respect to the size of the atom-centered basis set; with bond functions, triple zeta atom-centered basis set, outperform quintuple zeta basis sets without bond functions. The addition of bond functions also reduces the number of diffuse functions that must be added to the atom-centered sets. Employing bond functions appear to offer a very cost effective method of computing the interaction between weakly bound systems, especially for He.

Bauschlicher, Charles W., Jr.↗

NASA NTRS2005

Hydrogen Bonding and Vibrational Spectroscopy: A Theoretical Study

Effects of hydrogen bonding on vibrational spectra are studied for several hydrogen-bonded complexes, in which hydrogen bonding ranges from weak (<5 kcal/mol) to very strong (>25 kcal/mol). The systems studied include complexes of inorganic acids and salts with water and ammonia, as well as complexes of several organic molecules (nitriles and amino acids) with water. Since anharmonic effects are very strong in hydrogen-bonded systems, anharmonic vibrational frequencies and infrared intensities are computed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method with ab initio potential surfaces at the MP2 and CCSD(T) levels. The most common spectral effects induced by hydrogen bonding are red shifts of stretching vibrational frequencies ranging from approx.200/cm to over 2000/cm and significant increases of infrared intensities for those bonds that participate in hydrogen bonding. However, some systems (e.g. nitrile-water complexes) exhibit shifts in the opposite direction (to the blue) upon formation of hydrogen bonds.

Chaban, Galina M.↗

NASA NTRS2001

Ultra precision and reliable bonding method

The bonding of two materials through hydroxide-catalyzed hydration/dehydration is achieved at room temperature by applying hydroxide ions to at least one of the two bonding surfaces and by placing the surfaces sufficiently close to each other to form a chemical bond between them. The surfaces may be placed sufficiently close to each other by simply placing one surface on top of the other. A silicate material may also be used as a filling material to help fill gaps between the surfaces caused by surface figure mismatches. A powder of a silica-based or silica-containing material may also be used as an additional filling material. The hydroxide-catalyzed bonding method forms bonds which are not only as precise and transparent as optical contact bonds, but also as strong and reliable as high-temperature frit bonds. The hydroxide-catalyzed bonding method is also simple and inexpensive.

Gwo, Dz-Hung↗

NASA NTRS2010

An Experimental Investigation of Silicone-to-Metal Bond Strength in Composite Space Docking System Seals

The National Aeronautics and Space Administration (NASA) is currently developing a new universal docking mechanism for future space exploration missions called the Low Impact Docking System (LIDS). A candidate LIDS main interface seal design is a composite assembly of silicone elastomer seals vacuum molded into grooves in an electroless nickel plated aluminum retainer. The strength of the silicone-tometal bond is a critical consideration for the new system, especially due to the presence of small areas of disbond created during the molding process. In the work presented herein, seal-to-retainer bonds of subscale seal specimens with different sizes of intentional disbond were destructively tensile tested. Nominal specimens without intentional disbonds were also tested. Tension was applied either uniformly on the entire seal circumference or locally in one short circumferential length. Bond failure due to uniform tension produced a wide scatter of observable failure modes and measured load-displacement behaviors. Although the preferable failure mode for the seal-to-retainer bond is cohesive failure of the elastomer material, the dominant observed failure mode under the uniform loading condition was found to be the less desirable adhesive failure of the bond in question. The uniform tension case results did not show a correlation between disbond size and bond strength. Localized tension was found to produce failure either as immediate tearing of the elastomer material outside the bond region or as complete peel-out of the seal in one piece. The obtained results represent a valuable benchmark for comparison in the future between adhesion loads under various separation conditions and composite seal bond strength.

Gaier, James R.↗

NASA NTRS2018

Effectiveness of Surface Treatment Techniques for Composite Bonding with Different Contamination Levels

Various surface treatment techniques have been developed to promote adhesive bond performance for composite structural components in aerospace applications. The condition of the pre-bond surface is critical to achieving desirable bond quality. Contamination on bonding surfaces is well recognized as a major threat to ultimate bond performance. Variation in contamination level has brought additional challenges into manufacturing process control. High fidelity surface treatment techniques are required for effective removal of contaminants over a wide range of contamination levels. In this study, a common contaminant, i.e. silicone mold release, was introduced to pre-bond composite surfaces with different concentrations. Plasma and laser surface treatment techniques were performed and their effectiveness in restoring and enhancing desirable bond quality was investigated. Surface characterization techniques, including water contact angle goniometry, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy, were conducted to assess the condition of contaminated surfaces and the improvement induced by plasma and laser surface treatments. Failure modes from a customized double cantilever beam test were investigated before and after surface treatments. Fundamental mechanisms of plasma and laser surface treatments on the composite bonding surfaces were also investigated.

Fang, Xiaomei↗

NASA NTRSDate not supplied

Testing and Analysis Correlation of a Large-Scale Composite Sandwich Longitudinal Bonded Joint for Space Launch Vehicle Structures

The NASA Composite Technology for Exploration (CTE) Project is developing and demonstrating critical composite technologies with a focus on composite bonded joints; incorporating materials, design/analysis, manufacturing, and tests that utilize NASA’s expertise and capabilities. The project has goals of advancing composite technologies and providing lightweight structures to support future NASA exploration missions. In particular, the CTE project will demonstrate weight-saving, performance-enhancing composite bonded joint technology for Space Launch System (SLS)-scale composite hardware. Advancements from the CTE project may be incorporated as future block upgrades for SLS structural components. This paper discusses the details of the development of a composite sandwich bonded longitudinal joint for a generic space launch vehicle structure called the CTE Point Design. This paper reports on the large-scale longitudinal bonded joint test articles that were fabricated and tested under axial compressive loading conditions to test the capability of the bonded joint design for buckling and joint failure. Test and analysis correlation of an as-manufactured undamaged longitudinal bonded joint panel are presented in the paper for tests to the onset of buckling and panel failure. Analysis predictions for buckling initiation and panel failure were both within 10% of the longitudinal bonded joint panel test results. This testing and analysis provide confidence in the potential use of composite bonded joints for future launch vehicle structures.

David W Sleight↗

NASA NTRSDate not supplied

Investigating Si Bonding Environments in Mercurian Melts

Mercury’s low oxygen fugacity results in lavas with extraordinarily high sulfur contents (> 1 wt%). The high S lowers melt viscosity, but why this occurs is unclear (Mouser et al., 2021). The detection of Si-S bonds (using NMR) in such highly reduced basaltic glasses, suggest that the decreased viscosity is due to changes in the Si bonding environment (Pommier et al., 2023). To investigate further, we synthesized a series of Mercurian glasses at 1 GPa, with S contents ranging from 0-6 wt% and oxygen fugacities from IW-4 to IW-6. The experimental glasses were analyzed by Si K-edge X-ray Absorption Near Edge Structure (XANES) spectroscopy and 29Si Nuclear Magnetic Resonance (NMR). Ongoing analyses will include Raman and Fourier Transform Infrared (FTIR). The 29Si NMR analyses suggest the presence of Si-S bonds in the melts, in agreement with Pommier et al. (2023). The Si K-edge XANES spectra show a decrease in K-edge position of 0.4 to 0.6 eV from terrestrial basalts (at ~IW+3) to the experimental melts at IW-4 to IW-6. This shift suggests a moderate (<20 mole %) amount of Si has shifted to lower valence states (Boujibar et al, 2019). The melts contain 0-6 wt% S, so if the K-edge shifts are the results of Si-S bonding, it implies that the majority of the S in the melts is bonded to Si. However, S K-edge XANES analyses indicate that much of the S is also bonded with Mg and Ca at these low oxygen fugacities (Anzures et al, 2020). The implication is that non-bridging Si-S-(Mg,Ca) bonds are prevalent in the reduced melts, consistent with the decrease in viscosity of the melts being due to melt depolymerization. Overall, our results suggest that dissolution of S into the melts at low fO2 is accomplished through bonding with Si, and is accompanied by significant structural changes that lower melt viscosity. Lower melt viscosities will affect many aspects of Mercury’s evolution, from magma ocean dynamics, to melt migration in the mantle, to eruption dynamics and degassing.

Emily L Fischer↗

DOE OSTI2015

Isotopic fractionation in proteins as a measure of hydrogen bond length

If a deuterated molecule containing strong intramolecular hydrogen bonds is placed in a hydrogenated solvent, it may preferentially exchange deuterium for hydrogen. This preference is due to the difference between the vibrational zero-point energy for hydrogen and deuterium. It is found that the associated fractionation factor Φ is correlated with the strength of the intramolecular hydrogen bonds. This correlation has been used to determine the length of the H-bonds (donor-acceptor separation) in a diverse range of enzymes and has been argued to support the existence of short low-barrier H-bonds. Starting with a potential energy surface based on a simple diabatic state model for H-bonds, we calculate Φ as a function of the proton donor-acceptor distance R. For numerical results, we use a parameterization of the model for symmetric O–H⋯O bonds [R. H. McKenzie, Chem. Phys. Lett. 535, 196 (2012)]. We consider the relative contributions of the O–H stretch vibration, O–H bend vibrations (both in plane and out of plane), tunneling splitting effects at finite temperature, and the secondary geometric isotope effect. We compare our total Φ as a function of R with NMR experimental results for enzymes, and in particular with an earlier model parametrization Φ(R), used previously to determine bond lengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Bond breaking in epoxy systems: A combined QM/MM approach

A novel method to combine quantum mechanics (QM) and molecular mechanics has been developed to accurately and efficiently account for covalent bond breaking in polymer systems under high strain without the use of predetermined break locations. Use of this method will provide a better fundamental understanding of the mechano-chemical origins of fracture in thermosets. Since classical force fields cannot accurately account for bond breaking, and QM is too demanding to simulate large systems, a hybrid approach is required. In the method presented here, strain is applied to the system using a classical force field, and all bond lengths are monitored. When a bond is stretched past a threshold value, a zone surrounding the bond is used in a QM energy minimization to determine which, if any, bonds break. The QM results are then used to reconstitute the system to continue the classical simulation at progressively larger strain until another QM calculation is triggered. In this way, a QM calculation is only computed when and where needed, allowing for efficient simulations. A robust QM method for energy minimization has been determined, as well as appropriate values for the QM zone size and the threshold bond length. Compute times do not differ dramatically from classical molecular mechanical simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗