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At least 271 records · Page 15

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic–inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. Here, to understand the molecular interactions essential for protein aided calcite nucleation, solid-state nuclear magnetic resonance (ssNMR) spectroscopy was used in this work to characterize the FD31–calcite interface at the atomic level. Glutamic acid side chains designed to interact directly with calcium ions on the surface were found to have dynamics on the sub-millisecond timescale, indicating possible interactions between the protein and surface waters that were not included in the original model. Dipolar ssNMR recoupling techniques also showed that the protein backbone is ∼2 Å closer to the surface than in the original docking model. Refined molecular simulations were done in the presence of explicit waters, which resulted in the protein backbone closer to the surface than in the original docking structure, providing better agreement with experiment and highlighting the important role played by water in FD31–calcite interactions. While this work provides the first experimental confirmation that FD31 interactions with calcite are localized to the surface of the protein designed to serve as a template, these studies do indicate a more dynamic binding and closer binding mode between FD31 and the nucleated surface than originally proposed. In all, this enhanced molecular insight into the FD31–calcite interface has advanced our fundamental understanding of the atomic interactions at the organic–inorganic interface and will aid in the design of biological templates for the nucleation of inorganic crystals.

Close, Emily G. S. [Pacific Northwest National Lab↗

DOE OSTI2025

DataSet for Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic-inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. To understand the molecular interactions essential for protein aided calcite nucleation, solid-state nuclear magnetic resonance (ssNMR) spectroscopy was used in this work to characterize the FD31-calcite interface at the atomic level. Glutamic acid side chains designed to interact directly with calcium ions on the surface were found to have dynamics on the sub-millisecond timescale, indicating possible interactions between the protein and surface waters that were not included in the original model. Dipolar ssNMR recoupling techniques also showed that the protein backbone is ~2 Å closer to the surface than in the original docking model. Refined molecular simulations were done in the presence of explicit waters, which resulted in the protein backbone closer to the surface than in the original docking structure, providing better agreement with experiment and highlighting the important role played by water in FD31-calcite interactions. These studies provide the first experimental evidence to confirm that FD31 interactions with calcite are localized to the surface of the protein designed to serve as a template. However, these studies do indicate a more dynamic binding and closer binding mode between FD31 and the nucleated surface than originally proposed. In all, this enhanced molecular insight into the FD31-calcite interface has advanced our fundamental understanding of the atomic interactions at the organic-inorganic interface and will aid in the design of biological templates for the nucleation of inorganic crystals.

Saccuzzo Close, Emily Grace [Pacific Northwest Nat↗

NASA NTRS1991

Methanol in the sky with diamonds

The present of gas phase methanol in dense interstellar molecular clouds was established by radio detection of its rotational emission lines. However, the position, width, and profile of a absorption band near 1470 cm(exp -1) in the IR spectra of many dense molecular clouds strongly suggests that solid methanol is an important component of interstellar ices. In an attempt to better constrain the identification of 1470 cm(exp -1) feature, we began a program to search for other characteristic absorption bands of solid state methanol in the spectra of objects known to produce this band. One such feature is now identified in the spectra of several dense molecular clouds and its position, width, and profile fit well with those of laboratory H2O:CH3OH ices. Thus, the presence of methanol-bearing ices in space is confirmed.

Allamandola, L. J.↗

DOE OSTI2024

Bridging molecular-scale interfacial science with continuum-scale models

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Solid carbon monoxide in the Serpens dark cloud

The 4.67 micrometer absorption feature of solid CO is an important signature of grain mantles in molecular clouds. This paper presents new observations of solid CO absorption in the spectra of four infrared sources in and behind the Serpens dark cloud. We also present supplementary 2.0-2.5 micrometer spectra which clarify the nature of selected sources. Solid CO profiles are compared with models based on laboratory data. In common with previous studies of other clouds, we find that the observed profiles are consistent with the presence of two distinct phases of CO-bearing ice, one dominated either by CO itself or by CO mixed with absorption relative to that of the water-ice feature at 3.1 micrometers is unusually high in Serpens: we deduce column densities for CO and H2O in solid form and conclude that the mean CO abundance in dust is 40% of the H2O abundance, compared with values in the range 0%-30% typical of other molecular clouds. On the basis of its 2.0-2.5 micrometer spectrum and near-infrared colors, we deduce the infrared source CK 2 to be a K5-M0 III field star situated behind the Serpens cloud and suffering 40-50 mag of visual extinction. Assuming empirical correlations between extinction and total (gas + dust) CO column density, we estimate the CO depletion (i.e., the fraction of interstellar CO in the line of sight tied up in grains) to be approximately 40% in the intracloud medium of the Serpens cloud, comparable with previous estimates for the Taurus dark cloud, and much higher than that found in the environments of protostellar objects.

Chiar, J. E.↗

DOE OSTI2021

Energetics of polymeric carbon monoxide

The transformation of carbon monoxide (CO) from a molecular liquid to a polymeric solid under isothermal compression at room temperature is investigated using first principles theory. We report structural and thermodynamic properties from ambient density up to 2.45 g/cc obtained using density functional theory molecular dynamics simulations, including hybrid exchange corrections. The theoretical results are compared with newly obtained polymeric CO samples, synthesized in a large volume press. The explosive performance of polymeric CO is predicted and discussed. Under most favorable assumptions, it is found to be comparable to trinitrotoluene.

25 ENERGY STORAGE↗

DOE OSTI2023

Tailoring Chemical Absorption-Precipitation to Lower the Regeneration Energy of a CO 2 Capture Solvent

Solvent-based CO 2 capture consumes significant amounts of energy for solvent regeneration. To improve energy efficiency, this study investigates CO 2 fixation in a solid form through solvation, followed by ionic self-assembly-aided precipitation. Based on the hypothesis that CO 3 2- ions may bind with monovalent metal ions, we introduced Na + into an aqueous hexane-1,6-diamine solution where CO 2 forms carbamate and bicarbonate. Then, Na + ions in the solvent act as a seed for ionic self-assembly with diamine carbamate to form an intermediate ionic complex. The recurring chemical reactions lead to the formation of an ionic solid from a mixture of organic carbamate/carbonate and inorganic sodium bicarbonate (NaHCO 3 ), which can be easily removed from the aqueous solvent through sedimentation or centrifugation and heated to release the captured CO 2 . Mild-temperature heating of the solids at 80–150 °C causes decomposition of the solid CO 2 -diamine-Na molecular aggregates and discharge of CO 2 . This sorbent regeneration process requires 6.5–8.6 GJ/t CO 2 . It was also found that the organic carbamate/carbonate solid, without NaHCO 3 , contains a significant amount of CO 2 , up to 6.2 mmol CO 2 /g-sorbent, requiring as low as 2.9–5.8 GJ/t CO 2 . In conclusion, molecular dynamic simulations support the hypothesis of using Na + to form relatively less stable, yet sufficiently solid, complexes for the least energy-intensive recovery of diamine solvents compared to bivalent carbonate–forming ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Latest Results from NASA Ames’ COSmIC and Optical Constants Facility (OCF): Determining Optical Constants for Titan, Pluto and Protoplanetary Disks Applications

The NASA Ames COsmic SImulation Chamber (COSmIC) is a unique experimental facility that can be used, among many applications, to produce solid particles from gas phase molecular precursors at low temperature (150 K) using a plasma discharge to induce the chemistry in the stream of a free jet expansion. The choice of the initial gas mixture used to produce the solid sample allows the simulation of either cold planetary atmospheres like Titan or Pluto (with N2/CH4-based initial mixtures), or circumstellar environments (with Ar/CxHy-based initial mixtures). The Ames Optical Constants Facility (OCF) allows the determination of optical constants covering a broad wavelength range with high spectral resolution for solid materials, analogs of organic refractory materials formed in planetary and astrophysical environments. The core of the OCF is a Fourier transform infrared (FTIR) spectrometer that allows the continuous characterization of solid samples in the visible to far-infrared (FIR) range (0.59–200 μm, 16,950–50 cm−1). Modeling of the laboratory measurements conducted with the OCF allows the determination of accurate optical constants, n and k, over the full vis-FIR range. Here we present the latest results of two studies that combined (1) experiments performed with COSmIC to produce analogs of aerosols forming in Titan’s atmosphere and analogs of cosmic grains forming in circumstellar envelops, and (2) the characterization of these analogs with the OCF to provide the real and imaginary parts of their refractive indices, n + ik, to the community, from the visible to the FIR. These optical constants can be used as critical input parameters in radiative transfer, atmospheric and reflectance models to interpret observational data of, e.g., Titan’s atmosphere and protoplanetary disks. Providing optical constants for various materials of different compositions allows to explore a broad range of composition by simulating mixtures of materials. We also present a new project to produce analogs of Pluto’s atmospheric aerosols with COSmIC and determine their optical constants with OCF, to be used in reflectance spectra models for the interpretation of New Horizons observations of Lowell Regio, Sputnik Planitia and Cthulhu.

COsmic SImulation Chamber (COSmIC)↗

DOE OSTI2020

Investigation of hydrogen-bonding mediated molecular packing of diketopyrrolopyrrole based donor-acceptor oligomers in the solid state

Abstract not provided

Yang, Kun↗

DOE OSTI2023

Elucidating Molecular-Scale Principles Governing the Anchoring of Liquid Crystal Mixtures on Solid Surfaces

Not provided.

Chemistry↗

DOE OSTI2020

Ultrathin Free-Standing Oxide Membranes for Electron and Photon Spectroscopy Studies of Solid–Gas and Solid–Liquid Interfaces

Free-standing ultrathin (~2 nm) films of several oxides (Al 2 O 3 ,TiO 2 , and others) have been developed, which are mechanically robust and transparent to electrons with E kin ≥ 200 eV and to photons. We demonstrate their applicability in environmental X-ray photoelectron and infrared spectroscopy for molecular level studies of solid-gas (≥1 bar) and solid-liquid interfaces. These films act as membranes closing a reaction cell and as substrates and electrodes for electrochemical reactions. The remarkable properties of such ultrathin oxides membranes enable atomic/molecular level studies of interfacial phenomena, such as corrosion, catalysis, electrochemical reactions, energy storage, geochemistry, and biology, in a broad range of environmental conditions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Side-chain ionization enables ultrafast intramolecular singlet fission in the azaquinodimethane skeleton

Singlet fission (SF) could significantly alleviate thermalization losses of high-energy photons, thus holding great potential for improving the power conversion efficiency of solar cells. Conventional SF materials require an intricate control of molecular packing motifs in the solid state to achieve efficient multiexciton generation. Small molecule intramolecular singlet fission (iSF) materials have emerged as promising alternatives and show great potential for practical device applications. However, the scope of such iSF materials remains rather limited, necessitating innovative molecular design strategies. Herein, we present how a side-chain ionization strategy leads to an iSF chromophore based on the azaquinodimethane (AQM) ring system. Systematic theoretical and spectroscopic analyses reveal that the direct attachment of electron-withdrawing ionic groups to the conjugated AQM core renders the originally fluorescent AQM nonemissive, leading to ionic AQM (iAQM) derivatives capable of ultrafast iSF to populate triplet-like species. Further fine-tuning of the iAQM skeleton imparts subtle intermolecular interactions that are indispensable for the efficient separation of triplet pairs following iSF in the aggregated state. Our findings offer unprecedented insights into molecular design and triplet exciton dynamics, laying the foundation for the discovery of rare molecular iSF materials.

Wu, Zixiang↗

NASA NTRS1991

Spectroscopy and multivariate analyses applications related to solid rocket nozzle bondline

Chemical composition and molecular orientation define the properties of materials. Information related to chemical composition and molecular configuration is obtained by various forms of spectroscopy. Software algorithms developed for multivariate analyses, expert systems, and Artificial Intelligence (AI) are used to conduct repetitive operations. The techniques are believed to be of particular significance toward achieving TQM objectives. The objective was to obtain information related to the quality of the bondline in the solid rocket motor, SRM, nozzle. Hysol 934 NA, a room temperature curing epoxide resin, is used as the bonding agent. A good bond requires that the adhesive be placed on a properly prepared metal surface, the adhesives Part A and B be mixed in appropriate ratio from material within shelf life specifications. Spectroscopic data was obtained for surfaces prepared according to specifications, contaminated metal surfaces, samples of the epoxide adhesive at times that represent shelf aging from 3 months to 2 years, several mix ratio of A to B, and curing material. Temperature was found to be a significant factor. The study concentrated on pot life and mix ratio.

Arendale, W. F.↗

NASA NTRS1998

In search of cellular control: signal transduction in context

The field of molecular cell biology has experienced enormous advances over the last century by reducing the complexity of living cells into simpler molecular components and binding interactions that are amenable to rigorous biochemical analysis. However, as our tools become more powerful, there is a tendency to define mechanisms by what we can measure. The field is currently dominated by efforts to identify the key molecules and sequences that mediate the function of critical receptors, signal transducers, and molecular switches. Unfortunately, these conventional experimental approaches ignore the importance of supramolecular control mechanisms that play a critical role in cellular regulation. Thus, the significance of individual molecular constituents cannot be fully understood when studied in isolation because their function may vary depending on their context within the structural complexity of the living cell. These higher-order regulatory mechanisms are based on the cell's use of a form of solid-state biochemistry in which molecular components that mediate biochemical processing and signal transduction are immobilized on insoluble cytoskeletal scaffolds in the cytoplasm and nucleus. Key to the understanding of this form of cellular regulation is the realization that chemistry is structure and hence, recognition of the the importance of architecture and mechanics for signal integration and biochemical control. Recent work that has unified chemical and mechanical signaling pathways provides a glimpse of how this form of higher-order cellular control may function and where paths may lie in the future.

Non-NASA Center↗

NASA NTRS1973

In situ polymerization of monomers for polyphenylquinoxaline/graphite

Methods currently used to prepare fiber reinforced, high temperature resistant polyphenylquinoxaline (PPQ) composites employ extremely viscous, low solids content solutions of high molecular weight PPQ polymers. An improved approach, described in this report, consists of impregnating the fiber with a solution of the appropriate monomers instead of a solution of previously synthesized high molecular weight polymer. Polymerization of the monomers occurs in situ on the fiber during the solvent removal and curing stages. The in situ polymerization approach greatly simplifies the fabrication of PPQ graphite fiber composites. The use of low viscosity monomeric type solutions facilitates fiber wetting, permits a high solids content, and eliminates the need for prior polymer synthesis.

Serafini, T. T.↗

NASA NTRS1974

In situ polymerization of monomers for polyphenylquinoxaline/graphite fiber composites

Serafini, T. T.↗

DOE OSTI2025

Applying Mechanistic Co-Design Towards Room-Temperature Organic, Optical, and Multiple-Center Molecular Qubits

The next generation of qubits, the building blocks of quantum technologies, are designed using molecules. Molecular qubits have natural advantages over solid-state equivalents in biological and chemical sensing. Chemistry allows the properties of molecular qubits to be fine-tuned, such as the ability of multiple qubits to work together using qubit-qubit coupling. Molecules and structures containing multiple qubits, made from both inorganic and organic elements, are developed in this work to bring quantum technologies closer to room-temperature operation. The goal is achieved by understanding how the core of the qubit, known as spin, interacts with the vibrating parts of the molecule, other spins, and the surrounding environment. A combined approach involving theory, spectroscopy, and synthesis is used to achieve the design goal.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Molecular beams in chemistry.

The molecular-beam technique is a means for producing isolated atoms or molecules within a narrow range of speed and solid angle. The phenomena studied with molecular beams can be classified as single-particle interactions, many-particle interactions, and two particle-interactions. The results of scattering experiments fall into two categories including collisions that do not result in atomic rearrangements and collisions that do. Experimental methods are discussed, giving attention to low-energy beams, high-energy beams, and intermediate-energy beams. Examples are presented to illustrate the information that can be obtained from elastic, inelastic, and reactive scattering.

Jordan, J. E.↗