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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Discovery of correlated electron molecular orbital materials using graph representations

Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions yet have historically been discovered sporadically and generally been treated as isolated case studies. Here we establish CEMO materials as a systematically discoverable class and introduce a graph-based framework to identify, classify, and organize transition-metal cluster motifs in inorganic solids. Starting from crystal structures in the Materials Project, we construct transition metal connectivity graphs, extract cluster motifs using a bond-cutting algorithm, and determine cluster point groups, effective cluster sublattice dimensionality, and translational symmetry. Applying this approach in a high-throughput screen of 34,548 compounds yields 5,306 cluster-containing materials, including 2,627 stable or metastable compounds with isolated clusters and 984 materials featuring mixed-metal clusters. The resulting dataset reveals symmetry and element dependent trends in cluster formation. By integrating cluster classification with flat band lattice topology and battery-relevant information, we provide further relevant information to multiple scientific communities. The accompanying open dataset, Cluster Finder software, and interactive web platform enable systematic exploration of cluster driven electronic phenomena and establish a general pathway for discovering correlated quantum materials and functional materials with cluster-based or extended metal-metal bonding in inorganic solids.

Akhond, Md. Rajbanul [Department of Chemistry, 800↗
NASA NTRS2005

Association of Presolar Grains with Molecular Cloud Material in IDPs

Anhydrous interplanetary dust particles (IDPs) collected in the stratosphere appear chemically, mineralogically, and texturally primitive in comparison to meteorites. Particles that escape significant atmospheric entry heating have highly unequilibrated mineralogy, are volatile element rich, and, overall, appear to have escaped significant parent body hydrothermal alteration. These IDPs are comprised of the building blocks of the solar system. The strongest evidence that anhydrous IDPs are primitive is that they contain abundant stardust and molecular cloud material. In particular, presolar silicates were first identified in IDPs and are present in abundances (450-5,500 ppm) that are well above that observed in primitive meteorites (less than 170 ppm). The most fragile (cluster) IDPs also commonly exhibit large H and N isotopic anomalies that likely originated by isotopic fractionation during extremely low temperature chemical reactions in a presolar cold molecular cloud. The D/H ratios exceed that of most primitive meteorites, and in rare cases reach values directly observed from simple gas phase molecules in cold molecular clouds. The most extreme D- and N-15-enrichments are usually observed at the finest spatial scales (0.5-2 microns) that can be measured. These observations suggest that D and N-15 hotspots are in fact preserved nuggets of molecular cloud material, and that the materials within them also have presolar origins. The advanced capabilities of the NanoSIMS ion microprobe now enable us to test this hypothesis. Here, we report two recent examples of presolar silicates found to be directly associated with molecular cloud material.

Messenger, S.↗
DOE OSTI2025

Polymer-assisted transfer of MBE-grown van der Waals materials

Molecular beam epitaxy (MBE) has been used to create high-quality, large-scale two-dimensional van der Waals (2D vdW) materials. However, due to the strong adhesion between the substrate and deposited materials, the peel-off and dry transfer of MBE-grown vdW films onto other substrates has been challenging. This limits the study and use of MBE films for heterogeneous integration including stacked and twisted heterostructures. In this work, we develop a polymer-assisted dry transfer method and successfully perform full-film transfer of various MBE-grown 2D vdW materials including transition metal dichalcogenides (TMD), topological insulators (TI) and 2D magnets. In particular, we transfer air-sensitive 2D magnets, characterize their magnetic properties, and compare them with as-grown materials. The results show that the transfer technique does not degrade the magnetic properties, with the Curie temperature and hysteresis loops exhibiting similar behaviors after the transfer. Our results enable further development of heterogeneous integration of 2D vdW materials based on MBE growth.

Li, Ziling [The Ohio State University]↗
NASA NTRS2002

Synthesis and Characterization of the First Liquid Single Source Precursors for the Deposition of Ternary Chalcopyrite (CuInS2) Thin Film Materials

Molecular engineering of ternary single source precursors based on the [{PBu3}2Cu(SR')2In(SR')2] architecture have afforded the first liquid CIS ternary single source precursors (when R = Et, n-Pr), which are suitable for low temperature deposition (< 350 C). Thermogravimetric analyses (TGA) and modulated-differential scanning calorimetry (DSC) confirm their liquid phase and reduced stability. X-ray diffraction studies, energy dispersive analyzer (EDS), and scanning electron microscopy (SEM) support the formation of the single-phase chalcopyrite CuInS2 at low temperatures.

Banger, Kulbinder K.↗
DOE OSTI2025

Long-Range Resonant Charge Transport through Open-Shell Donor–Acceptor Macromolecules

A grand challenge in molecular electronics is the development of molecular materials that can facilitate efficient longrange charge transport. Research spanning more than two decades has been fueled by the prospects of creating a new generation of miniaturized electronic technologies based on molecules whose synthetic tunability offers tailored electronic properties and functions unattainable with conventional electronic materials. However, current design paradigms produce molecules that exhibit off-resonant transport under low bias, which limits the conductance of molecular materials to unsatisfactorily low levels several orders of magnitude below the conductance quantum 1 G 0 and often results in an exponential decay in conductance with length. Here, we demonstrate a chemically robust, air-stable, and highly tunable molecular wire platform comprised of open-shell donor−acceptor macromolecules that exhibit remarkably high conductance close to 1 G 0 over a length surpassing 20 nm under low bias, with no discernible decay with length. Single-molecule transport measurements and ab initio calculations show that the ultralong-range resonant transport arises from extended π-conjugation, a narrow bandgap, and diradical character, which synergistically enables excellent alignment of frontier molecular orbitals with the electrode Fermi energy. The implementation of this long-sought-after transport regime within molecular materials offers new opportunities for the integration of manifold properties within emerging nanoelectronic technologies.

36 MATERIALS SCIENCE↗
NASA NTRS2019

CO2 Removal for the International Space Station – 4-Bed Molecular Sieve Material Selection and System Design

Efforts over the past three years have focused on the study of candidate sorbent materials for use in a 4BMS molecular sieve system. The accumulation of knowledge has been invaluable for further decisions and for reflecting on the conclusions of past decisions. The goal of the next generation CO2 removal system is continuous, failure-free operation for nearly 20,000 hours, but no complex life support system has yet reached this lofty goal. In addition to reliability, CO2 removal performance improvements have been intensively studied. The achievements toward this end include highly detailed isotherm measurements which drive system simulations as well as testing physical design improvements. Looking back on the successes and failures of past systems, correlating data from long-duration tests, and carefully projecting future results are all needed for the success of the next system. This work intends to reveal the path we have taken and illuminate the steps to come for CO2 removal life support with the 4BCO2 flight demonstration.

Cmarik, Gregory E.↗
DOE OSTI2020

rlmolecule: A library for general-purpose material and molecular optimization using AlphaZero-style reinforcement learning

This library includes in-progress code for the optimization of materials and molecules using reinforcement learning. This project seeks to develop a generalized machine learning approach for optimizing targeted, and often complex, functional properties over the space of possible material structures, allowing faster identification of promising candidates. Electronic and transport properties of materials are determined by their molecular structure (for molecules) or their crystal structure (for in-organic crystalline materials). The atomic composition, bonding, and 3-D-spatial arrangement in these systems therefore represent a vast, discontinuous search space for optimal candidates. This library implements AlphaZero style reinforcement learning applied to two worked examples: the optimization of stable organic radicals for redox flow batteries, and the determination of stable electrolyte species for solid state batteries. The current code contains proof-of-concept results run on the Eagle HPC system, while the completed package will be a flexible tool for material optimization across of number of energy-relevant fields, which leverages cloud compute resources for the majority of the computational heavy lifting.

Biagioni, David↗
DOE OSTI2020

Topological materials by molecular beam epitaxy

Topology appears across condensed matter physics to describe a wide array of phenomena which could alter, augment, or fundamentally change the functionality of many technologies. Linking the basic science of topological materials to applications requires producing high-quality thin films. This will enable combining dissimilar materials while utilizing dimensionality, symmetry, and strain to create or control the electronic phase, as well as platforms to fabricate novel devices. Yet, one of the longstanding challenges in the field remains understanding and controlling the basic material properties of epitaxial thin films. Here, we discuss how understanding the fundamental properties of topological materials grown by molecular beam epitaxy (MBE) is key to deepening the knowledge of the basic physics, while developing a new generation of topological devices. A focus will be on the MBE growth of intrinsic materials, creation, and control of superconducting and magnetic topological phases. Addressing these questions in the coming decade will undoubtedly uncover many surprises as new materials are discovered and their growth as high-quality thin films is refined.

2d quantum materials↗
DOE OSTI2022

Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material

Abstract The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals bond. Here we report a new type of 2D material composed of discrete magnetic molecules, where anisotropic van-der-Waals interactions bond the molecules into a 2D packing. Through mechanical exfoliation, we can obtain single-crystalline molecular monolayers, which can be readily integrated into other 2D systems. Optical spectroscopy suggests the few-layered molecules preserve the temperature-induced spin-crossover switching observed in the bulk form but show a drastic increase in thermal hysteresis unique to these thin 2D molecule assemblies. The trapping of spin bistability with decreasing layer number can arise from domain wall dynamics in reduced dimensions. Our results establish molecular solids with strong anisotropy of intermolecular interactions as precursors to a new class of 2D materials, affording possibilities to control molecular functionalities through substrate and interlayer interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

First-principles study of an S = 1 quasi one-dimensional quantum molecular magnetic material

We use density functional theory to study the structural, magnetic, and electronic structures of the organometallic quantum magnet NiCl 2-4 SC (NH 2 ) 2 (DTN). Recent work has demonstrated the quasi one-dimensional nature of the molecular crystal and studied its quantum phase transitions at low temperatures. The system includes a magnetoelectric (ME) coupling and, when doped with Br, the presence of an exotic Bose-glass state. Using the generalized gradient approximation with inclusion of a van der Waals term to account for weak intermolecular forces and by introducing a Hubbard U term to the total energy, we systematically show that our calculations reproduce the magnetic anisotropy, the intermolecular exchange coupling strength, and the magnetoelectric effect in DTN, which have been observed in previous experiments. Further analysis of the electronic structure gives insight into the underlying magnetic interactions, including what mechanisms may be causing the ME effect. Using this computationally efficient model, we predict what effect applying an electric field might have on the magnetic properties of this quantum magnet.

1-dimensional spin chains↗
NASA NTRS2005

Warm Molecular Gas Traced with CO J = 7 --> 6 in the Galaxy's Central 2 Parsecs: Dynamical Heating of the Circumnuclear Disks

We present an 11" resolution map of the central 2 pc of the Galaxy in the CO J = 7 --> 6 rotational transition. The CO emission shows rotation about Sgr A* but also evidence for noncircular turbulent motion and a clumpy morphology. We combine our data set with available CO measurements to model the physical conditions in the disk. We find that the molecular gas in the region is both warm and dense, with T approx. 200-300 K and n(sub H2) approx. (5-7) x 10(exp 4) cm(exp -3). The mass of warm molecular gas we measure in the central 2 pc is at least 2000 M(solar), about 20 times the UV-excited atomic gas mass, ruling out a UV heating scenario for the molecular material. We compare the available spectral tracers with theoretical models and conclude that molecular gas is heated with magnetohydrodynamic shocks with v approx. 10-20 km s(exp -1) and B approx. 0.3- 0.5 mG. Using the conditions derived with the CO analysis, we include the other important coolants, neutral oxygen and molecular hydrogen, to estimate the total cooling budget of the molecular material. We derive a mass-to-luminosity ratio of approx. 2-3 M(solar)(L(solar)exp -1), which is consistent with the total power dissipated via turbulent decay in 0.1 pc cells with v(sub rms) approx. 15 kilometers per second. These size and velocity scales are comparable to the observed clumping scale and the velocity dispersion. At this rate, the material near Sgr A* is dissipating its orbital energy on an orbital timescale and cannot last for more than a few orbits. Our conclusions support a scenario in which the features near Sgr A* such as the circumnuclear disk and northern arm are generated by infalling clouds with low specific angular momentum.

galatic nuclei↗
NASA NTRS1990

Warm dense gas in the reflection nebula NGC 2023

A photodissociation region (PDR) with a known UV excitation source was studied by examining emission from atomic and molecular material. In agreement with models of externally excited PDRs, the photodissociation region southwest of HD 37903 contains both atomic and excited molecular material and arises close to the exciting star than does the bulk of the molecular cloud. The C(+) emission arises closest to the star but is 1.5 x 10 to the 17th cm or less from the peaks in the excited CO and fluorescent H2 emission regions. The (C-18)O J = 2 - 1 line, which traces molecular column density, has its emission peak about 4 x 10 to the 17th cm beyond the C(+) peak. Even in a source with an incident UV flux as low as about 1000 times the mean interstellar radiation field, there is a significant amount of CO 7 - 6 emission arising from regions with T(gas) greater than 85 K which is substantially greater than T(dust).

Jaffe, D. T.↗
DOE OSTI2023

Metal–Carbodithioate-Based 3D Semiconducting Metal–Organic Framework: Porous Optoelectronic Material for Energy Conversion

Solar energy conversion requires the working compositions to generate photoinduced charges with high potential and the ability to deliver charges to the catalytic sites and/or external electrode. These two properties are typically at odds with each other and call for new molecular materials with sufficient conjugation to improve charge conductivity but not as much conjugation as to overly compromise the optical band gap. In this work, we developed a semiconducting metal-organic framework (MOF) prepared explicitly through metal-carbodithioate"(-CS 2 ) n M" linkage chemistry, entailing augmented metal-linker electronic communication. The stronger ligand field and higher covalent character of metal-carbodithioate linkages-when combined with spirofluorene-derived organic struts and nickel-(II) ion-based nodes-provided a stable, semiconducting 3D-porous MOF, Spiro-CS 2 Ni. This MOF lacks long-range ordering and is defined by a flexible structure with non-aggregated building units, as suggested by reverse Monte Carlo simulations of the pair distribution function obtained from total scattering experiments. The solvent-removed "closed pore"material recorded a Brunauer-Emmett-Teller area of similar to 400m 2 /g, where the "open pore" form possesses90 wt % solvent-accessible porosity. Electrochemical measurements suggest that Spiro-CS 2 Ni possesses a band gap of 1.57 eV(sigma = 10 -7 S/cm at -1.3 V bias potential),which can be further improved by manipulating the d-electron configuration through an axial coordination (ligand/substrate), the latter of which indicates usefulness as an electrocatalyst and/or a photoelectrocatalyst(upon substrate binding). Transient-absorption spectroscopy reveals a long-lived photo-generated charge-transfer state (τ CR = 6.5 mu s) capable of chemical transformation under a biased voltage. Spiro-CS 2 Ni can endure a compelling range of pH(1-12 for weeks) and hours of electrochemical and photoelectrochemical conditions in the presence of water and organic acids. We believe this work provides crucial design principles for low-density, porous,light-energy-conversion materials.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Clump 1 - An unusual molecular cloud complex near the Galactic center

The properties of the (C-12)O and (C-13)O emission from Clump I, a complex of molecular clouds which shows the largest noncircular velocities of any molecular material known in the Milky Way, are studied. Observations of the J = 1-0 rotational transitions of the above molecules are reported, and the large-scale distribution and kinematics of the molecular gas in the direction of Clump I are discussed. The small-scale structure is described based on one arcmin resolution of (C-13)O data. Physical properties of the molecular material are derived, and the dynamics of the Clump I clouds are discussed in the context of their stability against Galactic tidal forces. It is concluded that all the clouds in the complex are gravitationally bound, although their outer envelopes may be tidally disrupted by the Galactic potential. The relative motion of the clouds is qualitatively similar to giant molecular cloud complexes in spiral arms of the outer Galactic disk, but the velocities are higher.

Bania, T. M.↗
DOE OSTI2024

Q4Q: Quantum Computation for Quantum Prediction of Materials and Molecular Properties

We aim at exploring the potential of quantum computation to solve practical problems that are currently targeted by “traditional” high performance computing (HPC). Along the way, we will develop theoretical frameworks and algorithmic strategies. We propose computational research activities that will advance the application of quantum computers to selected materials/molecular properties: (1) Band structure of solids; (2) Molecular electronic/vibronic properties; (3) Free energies and phase transitions.

36 MATERIALS SCIENCE↗