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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Advancements in 3D Structural Analysis of Geothermal Systems

Robust geothermal activity in the Great Basin, USA is a product of both anomalously high regional heat flow and active fault-controlled extension. Elevated permeability associated with some fault systems provides pathways for circulation of geothermal fluids. Constraining the local-scale 3D geometry of these structures and their roles as fluid flow conduits is crucial in order to mitigate both the costs and risks of geothermal exploration and to identify blind (no surface expression) geothermal resources. Ongoing studies have indicated that much of the robust geothermal activity in the Great Basin is associated with high density faulting at structurally complex fault intersection/interaction areas, such as accommodation/transfer zones between discrete fault systems, step-overs or relay ramps in fault systems, intersection zones between faults with different strikes or different senses of slip, and horse-tailing fault terminations. These conceptualized models are crucial for locating and characterizing geothermal systems in a regional context. At the local scale, however, pinpointing drilling targets and characterizing resource potential within known or probable geothermal areas requires precise 3D characterization of the system. Employing a variety of surface and subsurface data sets, we have conducted detailed 3D geologic analyses of two Great Basin geothermal systems. Using EarthVision (Dynamic Graphics Inc., Alameda, CA) we constructed 3D geologic models of both the actively producing Brady’s geothermal system and a ‘greenfield’ geothermal prospect at Astor Pass, NV. These 3D models allow spatial comparison of disparate data sets in 3D and are the basis for quantitative structural analyses that can aid geothermal resource assessment and be used to pinpoint discrete drilling targets. The relatively abundant data set at Brady’s, ~80 km NE of Reno, NV, includes 24 wells with lithologies interpreted from careful analysis of cuttings and core, a 1:24,000 scale detailed geologic map and cross-sections, 2D seismic reflection profiles and other geophysical data, and downhole temperature data. The 3D geologic model based on these data consists of 61 fault planes, 25 distinct stratigraphic units, and 2 intrusive bodies. Geothermal fluids are produced from a left step-over/relay ramp within the Brady’s Fault Zone (BFZ). Under local stress conditions, fault segments that strike NNE-to-NE are most likely to slip and/or dilate, and therefore transmit geothermal fluids. The 3D model defines the locations of discrete fault intersections within the BFZ and indicates that the densest zones of structurally controlled fracture permeability are ~10-to-10s of meters in diameter and plunge ~55° NW-NNW beneath the heart of the BFZ step over. The locations of high intersection density, high fault slip and dilation tendency, high subsurface temperature, and lithologies known to support high fracture permeability are combined to produce 3D ‘fairway’ maps useful in both assessments of geothermal resource potential and for defining drilling targets. Astor Pass is located on the Pyramid Lake Paiute Reservation, ~80 km north of Reno, NV. It is a prospective ‘greenfield’ geothermal area, and thus subsurface data are relatively sparse. Available data include: two relatively deep wells (~1400 m) and one shallower well (~500 m) with lithologies interpreted from drill cuttings, several 2D seismic reflection profiles, a 1:24,000 scale geologic map and cross-section, a shallow temperature survey, and downhole temperature data. 3D modeling based on these data has defined 19 distinct fault planes and 16 stratigraphic units. Based on the stress field calculated from borehole breakouts, drilling induced tensile cracks and petal-centerline cracks in the two relatively deep wells, 3D slip and dilation tendency analysis indicates that northerly striking fault segments are most likely to slip and/or dilate, and therefore transmit geothermal fluids. Analysis of fault intersection density indicates that the highest density of structurally controlled permeability within the field lies in a narrow (10-to-10s of m) zone plunging moderately (~35°) to the NNW beneath Pleistocene tufa deposits. This zone of increased fracture density, which we interpret as the primary upflow zone, is controlled by the intersection of N-to-NNW striking normal faults and a WNW striking dextral fault zone and represents the most promising target for future drilling. Construction of a 3D geologic model involves integration of a variety of data into an internally consistent framework. A robust model allows for spatial comparison between the various types of data (structural, stratigraphic, geophysical, temperature, etc.) that are commonly used independently to site geothermal wells. Furthermore, highly detailed 3D geologic models provide the basis for additional quantitative analysis, including 3D fault slip and dilation tendency analysis and the precise location of structurally controlled permeability pathways. These analyses provide detailed information relating to the internal dynamics of geothermal systems and can mitigate the costs and risks of geothermal exploration and development by contributing to better well targeting and more accurate evaluations of resource potential.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Thiol post-translational modifications modulate allosteric regulation of the OpcA–G6PDH complex through conformational gate control

In cyanobacteria, the redox-sensitive protein OpcA acts as a metabolic switch for G6PDH, enabling rapid adjustment of reducing power generation from glycogen catabolism and thereby precisely regulating carbon flux between anabolic and catabolic pathways. Although redox-sensitive cysteines in OpcA are known to regulate G6PDH, the mechanisms by which redox post-translational modifications (PTMs) on OpcA control G6PDH structure and activity remain unclear. Here, we combine computational modeling with experimental redox proteomics in Synechococcus elongatus PCC 7942 to dissect this mechanism. Experimentally, redox proteome analysis revealed differential redox PTM patterns, particularly on cysteines within the G6PDH-binding site of OpcA. These environmentally sensitive PTM changes at the interface suggest that thiol modifications in this region form a key regulatory node. More broadly, redox proteomics identified site-specific cysteine modifications under light/dark transitions and circadian cycling, linking distinct redox regimes to discrete PTM states. We employed PTM-Psi simulations to show that thiol PTMs near the OpcA–G6PDH interface are critical for allosteric regulation of G6PDH. The thiol PTMs on OpcA affect a putative gate region in G6PDH for substrate ingress and product egress as well as key hydrogen-bond networks within the active site. We infer that PTMs on OpcA tune the conformational landscapes of individual G6PDH subunits toward functionally relevant configurations according to environmental gradients, biasing the enzyme toward catalytically favorable states. Together, our results reveal a molecular mechanism in which thiol PTMs on OpcA modulate G6PDH structure and function through PTM-induced reorganization of conformational dynamics and allosteric communication. These findings demonstrate that PTM-level regulation provides a critical control layer from genotypes to phenotypes that enables cyanobacteria to rapidly adapt to environmental fluctuations through precise metabolic fine-tuning.

Allosteric regulation↗
DOE OSTI2019

Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride

Tetradymite-structured chalcogenides such as bismuth telluride (Bi 2 Te 3 ) are of significant interest for thermoelectric energy conversion and as topological insulators. Dislocations play a critical role during synthesis and processing of such materials and can strongly affect their functional properties. The dislocations among quintuple layers present special interest since their core structure is controlled by the van der Waals interactions between the layers. In this work, using atomic-resolution electron microscopy, we resolve the basal dislocation core structure in Bi 2 Te 3 , quantifying the disregistry of the atomic planes across the core. We show that, despite the existence of a stable stacking fault in the basal plane gamma surface, the dislocation core spreading is mainly due to the weak bonding between the layers, which leads to a small energy penalty for layer sliding parallel to the van der Waals gap. Measurements within a semidiscrete variational Peierls-Nabarro model informed by first-principles calculations support our experimental findings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Long-lived photoinduced polar states in metal halide perovskites

Ferroic polarization in hybrid perovskites is crucial for enhancing photovoltaic performance and developing potential electronic applications. Controlling ferroic polarization with an optical field enables probing of ferroic polarization without the unwanted interface ionic effects caused by electronic contacts. This study employs ultrafast near-infrared photoexcitation to control dynamic structural transitions in soft single crystalline hybrid Cu (II) halide perovskites, achieving a long-lived polar state (beyond 104 s) at room temperature. We probe reversible long-lived polar domains under near-infrared photoexcitation using in-situ second harmonic generation microscopy. Theoretical calculation informs the polar lattice microstrain likely induced by anisotropic structure deformation in octahedral copper halide under near-infrared photoexcitation. The reversible slow structure deformation is further confirmed by in-situ photo-induced X-ray diffraction measurement. This work provides a material platform for understanding, controlling, and probing polarization under photoexcitation. Our methodology enables the identification of previously undiscovered polar phases in ferroelectric halide perovskites.

Dou, Yixuan↗
DOE OSTI2020

Photoinduced Dirac semimetal in ZrTe5

Abstract Novel phases of matter with unique properties that emerge from quantum and topological protection present an important thrust of modern research. Of particular interest is to engineer these phases on demand using ultrafast external stimuli, such as photoexcitation, which offers prospects of their integration into future devices compatible with optical communication and information technology. Here, we use MeV Ultrafast Electron Diffraction (UED) to show how a transient three-dimensional (3D) Dirac semimetal state can be induced by a femtosecond laser pulse in a topological insulator ZrTe 5 . We observe marked changes in Bragg diffraction, which are characteristic of bond distortions in the photoinduced state. Using the atomic positions refined from the UED, we perform density functional theory (DFT) analysis of the electronic band structure. Our results reveal that the equilibrium state of ZrTe 5 is a topological insulator with a small band gap of ~ 25 meV, consistent with angle-resolved photoemission (ARPES) experiments. However, the gap is closed in the presence of strong spin-orbit coupling (SOC) in the photoinduced transient state, where massless Dirac fermions emerge in the chiral band structure. The time scale of the relaxation dynamics to the transient Dirac semimetal state is remarkably long, τ ~ 160 ps, which is two orders of magnitude longer than the conventional phonon-driven structural relaxation. The long relaxation is consistent with the vanishing density of states in Dirac spectrum and slow spin-repolarization of the SOC-controlled band structure accompanying the emergence of Dirac fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Revealing the Role of Microbes in Controlling Contaminants

In Rifle, Colorado, Berkeley Lab earth scientist, Kenneth Hurst Williams, highlights the role subsurface microbial communities can play in controlling the flow of contaminants in groundwater. The DOE Joint Genome Institute is a key collaborator in the research. Williams is Component Lead of Watershed Structure and Controls within Berkeley Lab's Genomes-to-Watershed Scientific Focus Area.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Molecular insights into the structure-property relationships of 3D printed polyamide reverse-osmosis membrane for desalination

3D-printing is an emerging method for manufacturing polyamide (PA) reserve osmosis (RO) membranes for water treatment and desalination, which can precisely control membrane structural properties, such as thickness, roughness, and resolution. However, the synthesis-structure (i.e., degree of cross-linking (DC), m-phenylenediamine/trimesoyl chloride (MPD/TMC) ratio, and membrane thickness) to property (permeability and water-salt selectivity) relationships for these membranes has not been well understood. At the same time, a microscopic understanding of the physical mechanism of water and salt transport is needed to guide the design of high-performance 3D-printed membranes and improve the printing efficiency. Furthermore, the atomic-scale transport features and energetics of water and salt ions are studied at high pressure for the 3D-printed PA RO membranes with the different DCs and MPD/TMC ratios through non-equilibrium molecular dynamics (NEMD) simulations. Factoring in membrane structure properties, rejection ratio of salt ions and pressure-dependent water flux, 3D-printed PA membranes having an MPD/TMC ratio of 3.0:2.0 and a DC between 80%~90% attains ideal performance: high water flux, high rejection of salt ions, and excellent structural integrity. Mechanistically, water permeability for highly cross-linked PA RO membranes depends on the temporary on-and-off channels that allow water molecules to jump from one cavity to another at high pressure. In addition, higher pressures cause rapid compaction of PA membranes’ free volume and membrane thickness. Membrane failure at high pressure is determined by the DC and MPD/TMC ratios-dependent compressive yield strength. In short, these findings provide physical insights for optimizing existing PA membranes and designing next-generation desalination membranes at the molecular level.

3D-printed PA RO membrane↗
DOE OSTI2013

Ionothermal synthesis of uranyl compounds that incorporate imidazole derivatives

Ionothermal reactions of uranyl nitrate with various salts in methylimidazolium-based ionic liquids have produced single crystals of three uranyl compounds that incorporate imidazole derivatives as charge-balancing cations. (C{sub 4}H{sub 7}N{sub 2})[(UO{sub 2})(PO{sub 3}F)(F)] (1) crystallizes in space group C2, a=17.952(1) A, b=6.9646(6) A, c=8.5062(7) A, {beta}=112.301(1) Degree-Sign , (C{sub 6}H{sub 11}N{sub 2}){sub 2}[(UO{sub 2})(SO{sub 4}){sub 2}] (2) crystallizes in space group C2/c, a=31.90(1) A, b=9.383(5) A, c=13.770(7) A, {beta}=93.999(7) Degree-Sign and (C{sub 6}H{sub 11}N{sub 2})[(UO{sub 2}){sub 2}(PO{sub 4})(HPO{sub 4}) (3) crystallizes in space group P2{sub 1}/n, a=9.307(2), b=18.067(4), c=9.765(2), {beta}=93.171(2). The U{sup 6+} cations are present as (UO{sub 2}){sup 2+} uranyl ions coordinated by three O atoms and two F atoms in 1 and five O atoms in 2 and 3 to give pentagonal bipyramids. The structural unit in 1 is composed of F-sharing dimers of uranyl pentagonal bipyramids linked into sheets through corner-sharing fluorophosphate tetrahedra. The structural unit in 2 is composed of uranyl pentagonal bipyramids with one chelating sulfate tetrahedron linked into chains by three other corner-sharing sulfate tetrahedra. In 3, the structural unit is composed of chains of uranyl pentagonal bipyramids linked into sheets through edge- and corner-sharing phosphate and hydrogen phosphate tetrahedra. N-methylimidazolium cations occupy the interstitial space between the uranyl fluorophosphate sheets in 1, whereas 1-ethyl-3-methylimidazolium cations link the uranyl sulfate and phosphate units in 2 and 3 into extended structures. - Graphical abstract: The synthesis of uranyl compounds by ionothermal treatment is explored, and provides three novel compounds and insights concerning the role of water in controlling the structural units. Highlights: Black-Right-Pointing-Pointer Ionothermal syntheses have produced three new uranyl compounds. Black-Right-Pointing-Pointer Imidazole derivatives are incorporated as charge-balancing agents. Black-Right-Pointing-Pointer X-ray and spectroscopic analyses reveal variability between imidazole derivatives. Black-Right-Pointing-Pointer This method offers synthetic insight in the absence of water at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Transactive Control of Commercial Buildings for Demand Response

Transactive control is a type of distributed control strategy that uses market mechanism to engage self-interested responsive loads to achieve power balance in the electrical power grid. In this paper, we propose a transactive control approach of commercial building Heating, Ventilation, and Air- Conditioning (HVAC) systems for demand response. We first describe the system models, and identify their model parameters using data collected from Systems Engineering Building (SEB) located on our Pacific Northwest National Laboratory (PNNL) campus. We next present a transactive control market structure for commercial building HVAC system, and describe its agent bidding and market clearing strategies. Several case studies are performed in a simulation environment using Building Control Virtual Test Bed (BCVTB) and calibrated SEB EnergyPlus model. We show that the proposed transactive control approach is very effective at peak clipping, load shifting, and strategic conservation for commercial building HVAC systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2012

LANL PDMLink Product Structure Implementation [Slides]

Over the past 2 and a half years LANL has done both functionality exploration as well as production implementations of PDMLink Product Structure to control the configuration of many of the LANL Design Agency Products. Based on this experience LANL has been recommending for over a year that future product structure implementation in PDMLink do not use the two digit suffix in the number field of enterprise parts (or WTParts). The suffix will be part of one of the attributes for Part Number. Per the TBP's the two digit suffix represents a change in form, fit, or function in a part or a change in the production agency or a number of other conditions. It also denotes backward compatibility with earlier suffixed parts (see TBP 402 section 3.1).

42 ENGINEERING↗
DOE OSTI2023

Energy coupling and stoichiometry of Zn 2+ /H + antiport by the prokaryotic cation diffusion facilitator YiiP

YiiP from Shewanella oneidensis is a prokaryotic Zn 2+ /H + antiporter that serves as a model for the Cation Diffusion Facilitator (CDF) superfamily, members of which are generally responsible for homeostasis of transition metal ions. Previous studies of YiiP as well as related CDF transporters have established a homodimeric architecture and the presence of three distinct Zn 2+ binding sites named A, B, and C. In this study, we use cryo-EM, microscale thermophoresis and molecular dynamics simulations to address the structural and functional roles of individual sites as well as the interplay between Zn 2+ binding and protonation. Structural studies indicate that site C in the cytoplasmic domain is primarily responsible for stabilizing the dimer and that site B at the cytoplasmic membrane surface controls the structural transition from an inward facing conformation to an occluded conformation. Binding data show that intramembrane site A, which is directly responsible for transport, has a dramatic pH dependence consistent with coupling to the proton motive force. A comprehensive thermodynamic model encompassing Zn 2+ binding and protonation states of individual residues indicates a transport stoichiometry of 1 Zn 2+ to 2–3 H + depending on the external pH. This stoichiometry would be favorable in a physiological context, allowing the cell to use the proton gradient as well as the membrane potential to drive the export of Zn 2+ .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Tuning of catalytic properties for electrooxidation of small organic molecules on Pt-based thin films via controlled thermal treatment

Ability to utilize structure-function relationship in the design of electrocatalysts relies on fundamental understanding of physicochemical processes at the topmost surface. It has been demonstrated that reaction rate for majority of electrochemical reactions exhibit notable dependence on geometric arrangement of surface atoms due to varying levels of binding strength between different atomic structures and adsorbate molecules. Control of surface structure at nanoscale is being investigated here through a thin film approach. The surface characteristics of electrochemically deposited Pt thin films were probed for electrooxidation of small organic molecules such as formic acid and methanol. The low-index Pt single crystal electrodes were used for reactivity benchmarking which later guided thermal annealing processes, and ultimately, fine tuning of the ratio between (1 1 1) and (1 0 0) surface facets on Pt thin films. Finally, the tailored thin film structure is responsible for significant activation of both formic acid and methanol oxidation reactions, which justifies the approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A Laboratory Astrophysical Jet to Study Canonical Flux Tubes

Understanding the interaction between plasma flows and magnetic fields remains a fundamental problem in plasma physics, with important applications to astrophysics, fusion energy, and advanced space propulsion. For example, flows are of primary importance in astrophysical jets even if it is not fully understood how jets become so long without becoming unstable. Theories for the origin of magnetic fields in the cosmos rely on flowing charged fluids that should generate magnetic fields, yet this remains to be demonstrated experimentally. Fusion energy reactors can be made smaller with flows that improve stability and confinement. Advanced space propulsion could be more efficient with collimated and stable plasma flows through magnetic nozzles but must eventually detach from the nozzle. In all these cases, there appears to be a spontaneous emergence of flowing and/or magnetic structures, suggesting a form of self-organization in plasmas. Beyond satisfying simple intellectual curiosity, understanding plasma self-organization could enable the development of methods to control plasma structures for fusion energy, space propulsion, and other applications. The research project has therefore built a theory and an experiment to investigate the interaction between magnetic fields and plasma flows. The theory is called canonical field theory for short, and the experiment is called Mochi after a rice cake filled with surprising, yet delicious fillings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Self-Assembly Strategies for Integrating Light Harvesting and Charge Separation in Artificial Photosynthetic Systems

In natural photosynthesis, organisms optimize solar energy conversion through organized assemblies of photofunctional chromophores and catalysts within proteins that provide specifically tailored environments for chemical reactions. As with their natural counterparts, artificial photosynthetic systems for practical solar fuels production must collect light energy, separate charge, and transport charge to catalytic sites where multielectron redox processes will occur. While encouraging progress has been made on each aspect of this complex problem, researchers have not yet developed self-ordering and self-assembling components and the tailored environments necessary to realize a fully-functional artificial system. Previously researchers have used complex, covalent molecular systems comprised of chromophores, electron donors, and electron acceptors to mimic both the light-harvesting and the charge separation functions of photosynthetic proteins. These systems allow for study of the dependencies of electron transfer rate constants on donor?acceptor distance and orientation, electronic interaction, and the free energy of the reaction. The most useful and informative systems are those in which structural constraints control both the distance and the orientation between the electron donors and acceptors. Self-assembly provides a facile means for organizing large numbers of molecules into supramolecular structures that can bridge length scales from nanometers to macroscopic dimensions. The resulting structures must provide pathways for migration of light excitation energy among antenna chromophores, and from antennas to reaction centers. They also must incorporate charge conduits, that is, molecular 'wires' that can efficiently move electrons and holes between reaction centers and catalytic sites. The central scientific challenge is to develop small, functional building blocks with a minimum number of covalent linkages, which also have the appropriate molecular recognition properties to facilitate self-assembly of complete, functional artificial photosynthetic systems. In this Account, we explore how self-assembly strategies involving ?-stacking can be used to integrate light harvesting with charge separation and transport.

Wasielewski, Michael R.↗
DOE OSTI2026

Alginate–Amorphous Calcium Carbonate Hydrogels for Controlled Therapeutic Release

Alginate hydrogels are widely explored as biocompatible matrices for transdermal delivery of therapeutic compounds but burst release and mechanical stability remain persistent challenges in drug delivery systems. This experimental study investigated alginate–amorphous calcium carbonate (ACC) hydrogel composites designed to regulate release of model anti-inflammatory compound, ibuprofen. Hydrogels containing 1.6–2.0 wt% sodium alginate were crosslinked with CaCl₂ and combined with ACC through two incorporation pathways: (i) separate addition of ACC and ibuprofen or (ii) co-precipitation of ACC onto ibuprofen prior to hydrogel incorporation. Hydrogels without ACC served as Control. Biocomposite structure and properties were characterized and release profiles quantified using Korsmeyer–Peppas (KP) model.Burst release was curbed as crosslinking time increased, highlighting importance of network density in diffusion control. Co-precipitating ACC with ibuprofen prior to incorporating into the hydrogel suppressed burst release and sustained release for > ~72 h. Rheological measurements indicate ACC reinforces hydrogel network, increasing storage modulus while maintaining hydration and flexibility. KP model indicates release is diffusion-controlled, with deviations reflecting contributions from diffusion barriers and morphologic/structural changes near the ACC coated ibuprofen. ACC within alginate hydrogels provides a strategy for tuning drug release while preserving mechanical properties relevant to transdermal applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimization of La 2 NiO 4+δ Electrolysis Cell Oxygen Electrode through Surfactant-Enabled LaCoO 3±δ Nanocatalyst Deposition

Lanthanum nickelate (LNO) has shown promise as a Cr-resistant air electrode material for SOECs but has suboptimal surface oxygen exchange properties. Nanocoating of the LNO surface with lanthanum cobaltite (LCO) was chosen to improve cell performance as a surface oxygen conductor. The work focused on the implementation of a two-step nano-LCO film deposition utilizing catechol molecules in a porous LNO electrode. The subgoals of the work were to maintain nanosized LCO particles/ grains to increase active surface area and to control the regularity/ homogeneity of the coating across the microstructure. To achieve these goals, a novel surfactant-enhanced liquid infiltration method was utilized, where nucleation sites were spread across the electrode structure to control the location and size of LCO particles. Various catechol surfactant compositions were evaluated for their ability to control the kinetics of nanoparticle deposition and the homogeneity of the coating. Chelated LCO was characterized by X-ray diffraction (XRD), which found a substantial improvement in LCO formation with surfactant addition and determined polymerized norepinephrine to be the best-performing surfactant, with 88.4% pure LCO formed at low temperature. X-ray photoelectron spectroscopy (XPS) confirmed LCO nanostructures formed by the two-step infiltration process, showing no impurities and a stable perovskite structure. Deposition kinetics were analyzed using atomic force microscopy (AFM), correlating infiltration times and solution molarity to nanoparticle size and distribution, the results of which were confirmed in symmetrical cell samples by scanning electron microscopy (SEM). Electrochemical impedance spectroscopy (EIS) testing demonstrated substantial improvements in polarization resistance, where the nanocoating reduced the resistance by ∼55% to 0.152 Ω·cm 2 at 700 °C and 0.039 Ω·cm 2 at 800 °C. Electrical conductivity relaxation (ECR) at this temperature confirmed an improved surface oxygen exchange coefficient of the LCO + LNO heterostructure predicted by the Bode data from EIS, alongside a reduction in activation energy by about 30%.

Deposition↗
DOE OSTI2026

Single-Molecule Electron Transport in Peptoids

Peptoids are structural analogs of peptides in which side chains are appended to the backbone nitrogen rather than the α-carbon. The sequence-defined modularity of peptoids enables precise control over structure−function relationships, enabling applications in energy storage and biomedical materials. Despite recent progress, the role of sequence and conformation on electron transport in peptoid molecules is not fully understood. Here, we synthesize a library of peptoid oligomers and characterize their molecular electronic properties using the scanning tunneling microscope-break junction (STM-BJ) technique. Our results show well-defined electron transport behavior for peptoid sequences containing aromatic side groups lacking hydrogen bonds (H-bonds) and without chemical substitutions at the N−C α position. This behavior fundamentally differs from electron transport in peptides, where H-bond interactions give rise to higher conductance states. All-atom molecular dynamics (MD) simulations are used to understand the conformational heterogeneity of peptoids, and molecular conformations obtained from MD simulations are used in quantum mechanical calculations based on the nonequilibrium Green’s function−density functional theory (NEGF-DFT) formalism. In all cases, computational results are in reasonable qualitative agreement with experiments. Our work demonstrates that the conductance behavior of peptoids depends on monomer identity, including side-chain aromaticity and substitution at the N−C α position. Overall, this work provides new insights into the structure−function relationships governing electron transport in peptoid-based materials and establishes design rules for peptoid-based molecular junctions.

Charge transport↗