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DOE OSTI2015

Status of the neutrino mass experiment KATRIN

The most sensitive way to determine the neutrino mass scale without further assumptions is to measure the shape of a tritium beta spectrum near its kinematic end-point. Tritium is the nucleus of choice because of its low endpoint energy, superallowed decay and simple atomic structure. Within an international collaboration the Karlsruhe Tritium Neutrino experiment (KATRIN) is currently being built up at KIT. KATRIN will allow a model-independent measurement of the neutrino mass scale with an expected sensitivity of 0.2 eV/c{sup 2} (90% CL). KATRIN will use a source of ultrapure molecular tritium. This contribution presents the status of the KATRIN experiment, thereby focusing on its Calibration and Monitoring System (CMS), which is the last component being subject to research/development. After a brief overview of the KATRIN experiment in Section II the CMS is introduced in Section III. In Section IV the Beta Induced X-Ray Spectroscopy (BIXS) as method of choice to monitor the tritium activity of the KATRIN source is described and first results are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1982

A new measurement method for separating airborne and structureborne noise radiated by aircraft type panels

The theoretical basis for and experimental validation of a measurement method for separating airborne and structure borne noise radiated by aircraft type panels are presented. An extension of the two microphone, cross spectral, acoustic intensity method combined with existing theory of sound radiation of thin shell structures of various designs, is restricted to the frequency range below the coincidence frequency of the structure. Consequently, the method lends itself to low frequency noise problems such as propeller harmonics. Both an aluminum sheet and two built up aircraft panel designs (two aluminum panels with frames and stringers) with and without added damping were measured. Results indicate that the method is quick, reliable, inexpensive, and can be applied to thin shell structures of various designs.

Mcgary, M. C.↗

DOE OSTI2026

Growth Strategy of a Hybrid Yb3Rh4Sn13/LaRuSn3 Structure Type: Integrating Thermal Analysis, In Situ Diffraction, and Geometric Descriptors

Remeika phases form a versatile family of cage like intermetallics built from transition metal–centered trigonal prisms linked into three dimensional frameworks that generate two characteristic voids: a large [AX₁₂] cuboctahedral cage hosting the rare earth ion and an [XX′₁₂] icosahedral cage accommodating the tetrel atom. In this work, we present a tool driven approach for targeted solid state synthesis of Remeika phases, integrating differential scanning calorimetry, in situ neutron diffraction, and a geometric tolerance factor that quantifies rare earth size compatibility within these polyhedral cages. When combined with arc melting and metallic flux crystal growth, this framework enables prediction, verification, and isolation of specific Remeika phases. Applying this strategy, we obtain single crystals of the predicted pseudo-perovskite Fe based Remeika compound Yb0.9FeGe3.1. More broadly, this perspective highlights how coupling real time structural probes with simple geometric descriptors provides a general pathway for designing synthesis conditions and accessing potentially metastable structure types in complex intermetallic systems.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Precision in Assembled Discrete Lattice Space Structures for Next-Generation ISAM Applications

Robust autonomous robotic assembly of large-scale space structures has been a long-term and challenging goal to enable higher quality in-space communication and science instrumentation. For optical observatory support structures and antenna structures, the challenge is the strict dimensional precision requirements (generally RMS surface error) driven by the operational radiation wavelength. Early theoretical work in the area linked RMS surface error of a reflector support truss plate to the natural passive dynamic mode frequencies of the structure, as well as to the error distribution in dimensions of constituent structural elements. Prior robotic truss assembly demonstrations focused on designing ultra-high precision structural elements, joints, and robotic actuators. Recently, an alternative space structure assembly strategy based on a programmable matter approach (NASA ARMADAS) was demonstrated. This approach uses lattice building blocks (voxels) that are reversibly, mechanically joined into a bulk lattice structure by robots that locomote in and on the structure itself. Such a system can achieve high-level autonomy with low computation, robustly assemble utilizing inexpensive and imprecise robots, and efficiently build structures several orders of magnitude larger than the assembly robots. However, for instrumentation support structure applications, the resulting precision of these building block-based lattice structures is not well studied. Since they are demonstrated with many more assembly units than prior art trusses, it is unclear whether the same precision design approaches apply. In this work, we study in simulation the effects of voxel geometry, error in distribution, assembly resolution (module size), and assembly geometry on the error of both beam and plate lattice structures. While average RMS error of a plate increases with plate size, increasing plate thickness quickly collapses RMS error towards a limit that is on the order of the error of the constituent parts. We validate our models against previously published precision measurements of built systems. Results from this study will guide manufacturing precision requirements, as well as designs, for future robotically assembled structural applications and establish feasibility for different applications.

Christine E Gregg↗

DOE OSTI2023

Biodegradable transient battery built on core-double-shell zinc microparticle networks

A transient or biodegradable battery is provided having a filament structure that limits the speed of reaction allowing for a longer duration of battery power with a controlled current limit. In one embodiment, the filament may be constructed of zinc microparticles or nanoparticles having a thin outer insulation whereby a chemical reaction at the center core results in the progressive disintegration of the insulation revealing more core material. In one embodiment, microparticles or nanoparticles are coated with outer layers of chitosan and Al2O3 nanofilms, respectively, with designable discharge current and battery lifespan by controlling the exposed cross-sectional area of the zinc microparticle center core and the length of the filament, respectively. This novel structure of biodegradable battery provides improved control of battery life and power output, providing a promising solution to power transient medical implants.

Wang, Xudong↗

DOE OSTI2015

Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation

Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests that it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Single-particle and dipole excitations in Co 62

An extensive study of the level structure of 62 Co has been performed following a complex multinucleon transfer reaction, 26 Mg( 48 Ca, 2α3npγ) 62 Co, at beam energies of 275, 290, and 320 MeV. The combination of the Gammasphere array, the fragment mass analyzer, and a focal-plane ionization chamber was used to identify and delineate excited levels in 62 Co. A considerable extension to the 62 Co level scheme is proposed with firm spin-parity values assigned on the basis of angular distribution and correlation analyses. Here, various level sequences built upon states of single-particle character have been observed, and an interpretation of these structures in the framework of the spherical shell model is presented. At moderate spins, two dipole bands have been observed and, based on their phenomenological study, a possible magnetic rotation character is suggested. However, theoretical calculations performed using the particle rotor model support magnetic rotation for only one of these dipole bands.

59 ≤ A ≤ 89↗

DOE OSTI2015

Built-In Potential in Fe 2 O 3 -Cr 2 O 3 Superlattices for Improved Photoexcited Carrier Separation

We demonstrate that the different surface terminations exhibited by α-Fe2O3 (hematite) and α-Cr2O3 (eskolaite) in superlattices (SL) of these materials, synthesized with exquisite control by molecular beam epitaxy, determine the heterojunction interface structure and result in controllable, non-commutative band offset values. Precise atomic control of the interface structure allowed us to vary the valence band offset from 0.35 eV to 0.79 eV. This controllable band alignment can be harnessed to generate a built-in potential in Fe2O3-Cr2O3 SLs. For instance, in a 2.5-period SL, a built-in potential of 0.8 eV was realized as measured by x-ray photoelectron spectroscopy of Ti dopants as probe species. The high quality of the SL structure was confirmed by atom probe tomography and scanning transmission electron microscopy. Enhanced photocurrents were measured for a thick Fe2O3 epitaxial film capped with an (Fe2O3)3-(Cr2O3)3 SL; this enhancement was attributed to efficient electron-hole separation in the SL as a result of the band alignment. The Fe-O-Cr bonds at the SL interfaces also red-shifted the onset of photoconductivity to ~1.6 eV. Exploiting the band alignment and photoabsorption properties of Fe2O3-Cr2O3 SLs has the potential to increase the efficiency of hematite-based photoelectrochemical water splitting.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2023

Towards inverse microstructure-centered materials design using generative phase-field modeling and deep variational autoencoders

The field of Integrated Computational Materials Engineering (ICME) combines a broad range of methods to study materials’ responses over a spectrum of length scales. A relatively unexplored aspect of microstructure-sensitive materials design is uncertainty propagation and quantification (UP/UQ) of materials’ microstructure, as well as establishing process-structure–property (PSP) relationships for inverse material design. In this study, an efficient UP technique built on the idea of changing probability measures and a deep generative unsupervised representative machine learning method for microstructure-based design of thermal conductivity of materials is proposed. Probability measures are used to represent microstructure space, and Wasserstein metrics are used to test the efficiency of the UP method. By using deep Variational AutoEncoder (VAE), we identify the correlations between the material/process parameters and the thermal conductivity of heterogeneous dual-phase microstructures. Through high-throughput screening, UP, and the deep-generative VAE method, PSP relationships that are too complex can be revealed by exploiting the materials’ design space with an emphasis on microstructures. As a last point, we demonstrate generative machine learning serves as a useful tool for inverse microstructure-centered materials design, and we demonstrate this by examining the inverse design of thermal conductivity in nano-structured materials. Here, the results reveal the effects of morphology, volume fraction, characteristic length scale, and the individual thermal diffusivity of phases on the thermal conductivity of dual-phase alloys. Our findings emphasize the advantages of high-throughput phase-field modeling and generative deep learning for linking PSP and inverse microstructure-centered materials design.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Effects of build orientation and heat treatment on the evolution of microstructure and mechanical properties of alloy Mar-M-509 fabricated via laser powder bed fusion

We present the main results from an experimental investigation into the consequences of various microstructural features, created by laser powder bed fusion (LPBF) and subsequent heat treatments (HTs), in alloy Mar-M-509 on several aspects of plastic deformation including mechanical anisotropy and elongation-to-fracture (ETF). To ensure successful manufacturing of the alloy, porosity fraction and distribution are first characterized using micro X-ray computed tomography. Next, grain structure, crystallographic texture, and regions of recrystallization in the studied microstructures are measured using electron backscattered diffraction (EBSD). Lastly, chemistry, distribution, and morphological features of carbide phases are extracted using electron microscopy and X-ray diffraction. Strength in tension and compression are measured at room temperature for different initial microstructures created by variations in manufacturing conditions and sample orientations with respect to sample processing frame. While the strength of the alloy varies with sample orientation by approximately 30% in the as-built condition, the alloy is softer, more ductile, and approximately isotropic after HT. These results are discussed and critically compared with the data reported for the as-cast material. The alloy manufactured via LPBF is found to be significantly stronger and more ductile than the same alloy produced by casting. The interesting deformation behavior characteristics of the samples in different conditions are explained in terms of their microstructures. EBSD measurements reveal evolution from columnar grains along the build direction favoring a moderately strong <001> fiber texture in the as-built material to equiaxed grains favoring the {110}<001> Goss texture component after subsequent HTs. The major change in grain structure and texture is a result of recrystallization. While carbide phases precipitate primarily at dendrite and cellular interfaces in the as-built material, these phases are both intra-and inter-granular within the HT materials and coarsen with HT duration. These microstructural observations formed bases to rationalize the observed mechanical behavior of the alloy. With this being said, tailoring the alloy performance characteristics with HTs is reported on.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effect of heat treatment on creep behavior of 316 L stainless steel manufactured by laser powder bed fusion

The objective of this study is to understand the thermal stability of microstructure and its effect on the creep behavior of additively-manufactured 316L stainless steel (AM 316L SS). Creep specimens were fabricated from rods printed by a laser powder bed fusion process. Six different heat treatments, namely 650 °C/1 h, 700 °C/1 h, 750 °C/1 h, 800 °C/1 h, 900 °C/1 h and 1050 °C/1 h were applied to the creep specimens. The heat-treated specimens were creep-tested under the same condition, 550 °C/275 MPa to evaluate the effect of post-build heat treatment on the creep behavior of AM 316L SS. In the temperature range of 650-750 °C, dislocation density within cells, and cell size and wall thickness were affected by the heat treatment, while elemental segregation at boundaries remained unchanged and Mn-enriched Si oxide particles remained stable. In the temperature range of 750-900 °C, concurrent changes were observed in dislocation cell structures, elemental segregation and oxide particles. The 1050 °C-heat treatment removed cell structures and boundary solute segregations, leading to formation of equiaxed grains; Mn-enriched Si oxide particles in the as-built specimen were replaced by more stable Mn-enriched Cr oxides. The creep life of AM 316L SS increased after the heat treatment at 650 °C and then decreased with increasing temperature up to 900 °C where cell/subgrain structures still existed. The creep rate and creep elongation followed an opposite trend. The creep rate can be correlated with the structural parameters of cell/subgrain size and cell wall/boundary thickness and can be rationalized by different strengthening mechanisms of dislocation cells and subgrains. The heat treatment affected strongly the primary and secondary creep but had a minimal effect on the tertiary creep of AM 316L SS.

316L stainless steel↗

DOE OSTI2017

Electronic Structure and Band Alignment at the NiO and SrTiO 3 p–n Heterojunctions

Understanding the energetics at the interface including the alignment of valence and conduction bands, built-in potentials, and ionic and electronic reconstructions, is an important challenge in designing oxide interfaces that have controllable multi-functionalities for novel (opto-)electronic devices. In this work, we report detailed investigations on the hetero-interface of wide bandgap p-type NiO and n-type SrTiO3 (STO). We show that despite a large lattice mismatch (~7%) and dissimilar crystal structure, high-quality NiO and Li doped NiO (LNO) thin films can be epitaxially grown on STO(001) substrates through a domain matching epitaxy (DME) mechanism. X-ray photoelectron spectroscopy (XPS) studies indicate that NiO/STO heterojunctions form a type II “staggered” band alignment. In addition, a large built-in potential of up to 0.97 eV was observed at the interface of LNO and Nb doped STO (NbSTO). The LNO/NbSTO p-n heterojunctions exhibit a large rectification ratio of 2×103, but also a large ideality factor of 4.3. The NiO/STO p-n heterojunctions have important implication for applications in photocatalysis and photodetector as the interface provides favourable energetics for facile separation and transport of photogenerated electrons and holes.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Phase equilibria in the Tb-Mg-Co system at 500 °C, crystal structure and hydrogenation properties of selected compounds

The isothermal section of the Tb–Mg–Co phase diagram at 500 °C has been built on the basis of XRD analysis of forty samples prepared by powder metallurgy. The existence of two ternary compounds Tb{sub 4}Mg{sub 3}Co{sub 2} and Tb{sub 4}MgCo was confirmed. The formation of two solid solutions, Tb{sub 1−x}Mg{sub x}Co{sub 3} (0≤x≤0.4) and Tb{sub 1-−x}Mg{sub x}Co{sub 2} (0≤x≤0.6), was found for the first time. It is shown that Tb{sub 5}Mg{sub 24} also dissolves a small amount of Co. Other binary compounds do not dissolve the third component. The Tb{sub 4}MgCo and TbMgCo{sub 4} compounds form hydrides (12.7 and 5.3 at.H/f.u. capacity, respectively) that retain the original structure of metallic matrices. Upon thermal desorption the Tb{sub 4}MgCoH{sub 12.7} hydride was stable up to 300 °C and disproportionated at higher temperature. Two other hydrides, Tb{sub 4}Mg{sub 3}Co{sub 2}H{sub ∼4} and Tb{sub 2}MgCo{sub 9}H{sub 12}, are unstable in air and decompose into the initial compounds. - Highlights: • The phase equilibria at 500 °°C in the Tb–Mg–Co system has been studied. • The existence of two ternary compounds, Tb{sub 4}Mg{sub 3}Co{sub 2} and Tb{sub 4}MgCo, was confirmed. • The formation of two solid solutions, Tb{sub 1−x}Mg{sub x}Co{sub 3} and Tb{sub 1−x}Mg{sub x}Co{sub 2}, was found. • Hydrogen sorption–desorption properties have been studied for the selected alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Oligomeric rare-earth metal cluster complexes with endohedral transition metal atoms

Comproportionation reactions of rare-earth metal trihalides (RX{sub 3}) with the respective rare-earth metals (R) and transition metals (T) led to the formation of 22 oligomeric R cluster halides encapsulating T, in 19 cases for the first time. The structures of these compounds were determined by single-crystal X-ray diffraction and are composed of trimers ((T{sub 3}R{sub 11})X{sub 15}-type, P6{sub 3}/m), tetramers ((T{sub 4}R{sub 16})X{sub 28}(R{sub 4}) (P-43m), (T{sub 4}R{sub 16})X{sub 20} (P4{sub 2}/nnm), (T{sub 4}R{sub 16})X{sub 24}(RX{sub 3}){sub 4} (I4{sub 1}/a) and (T{sub 4}R{sub 16})X{sub 23} (C2/m) types of structure) and pentamers ((Ru{sub 5}La{sub 14}){sub 2}Br{sub 39}, Cc) of (TR{sub r}){sub n} (n=2–5) clusters. These oligomers are further enveloped by inner (X{sup i}) as well as outer (X{sup a}) halido ligands, which possess diverse functionalities and interconnect like oligomers through i–i, i–a and/or a–i bridges. The general features of the crystal structures for these new compounds are discussed and compared to literature entries as well as different structure types with oligomeric T centered R clusters. Dimers and tetramers originating from the aggregation of (TR{sub 6}) octahedra via common edges are more frequent than trimers and pentamers, in which the (TR{sub r}) clusters share common faces. - Graphical abstract: Rare earth-metal cluster complexes with endohedral transition metal atoms (TR{sub 6}) may connect via common edges or faces to form dimers, trimers, tetramers and pentamers of which the tetramers are the most prolific. Packing effects and electron counts play an important role. - Highlights: • Rare-earth metal cluster complexes encapsulate transition metal atoms. • Oligomers are built via connection of octahedral clusters via common edges or faces. • Dimers through pentamers with closed structures are known. • Tetramers including a tetrahedron of endohedral atoms are the most prolific.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Synthesis, Structure, and Selective Gas Adsorption of a Single-Crystalline Zirconium Based Microporous Metal–Organic Framework

Porous metal-organic framework (MOF) materials with high thermal and water stability are desirable for various adsorption based applications. Early transition metal based MOFs such as those built on zirconium metal have been well recognized for their excellent stability toward heat and/or moisture. However, the difficulty growing large single crystals makes their structural characterization challenging. Herein we report a porous Zr-MOF, [Zr 6 O 4 (OH) 4 (cca) 6 ] (Zr-cca), which is assembled from zirconium and 4-carboxycinnamic acid (H 2 cca) under solvothermal conditions. Single crystal X-ray diffraction analysis reveals that the structure of Zr-cca is isoreticular to the prototype zirconium based MOF, UiO-66. Zr-cca shows permanent porosity upon removal of solvent molecules initially residing inside the pores, with a BET surface area of 1178 m 2 /g. As expected, it exhibits good thermal stability (stable up to 400 °C) and high resistance to acidity over a wide pH range. Evaluation of its gas adsorption performance on various hydrocarbons and fluorocarbons indicates that it preferentially adsorbs C 3 and C 4 hydrocarbons over C 2 analogues. At 30°C Zr-cca takes up more than 50 wt % of perfluorohexane and the adsorption-desorption process is fully recyclable. We have compared this material with UiO-66 and studied the underlying reasons for the difference in their adsorption performance toward perfluorohexane.

36 MATERIALS SCIENCE↗

DOE OSTI2015

TU-AB-303-07: Evaluation of Automatic Segmentation of Critical Structures for Head-And-Neck and Thoracic Radiotherapy Planning

Purpose: To evaluate the performance of commercially available automatic segmentation tools built into treatment planning systems (TPS) in terms of their segmentation accuracy and flexibility in customization. Methods: Twelve head-and-neck cancer patients and twelve thoracic cancer patients were retrospectively selected to benchmark the model-based segmentation (MBS) and atlas-based segmentation (ABS) in RayStation TPS and the Smart Probabilistic Image Contouring Engine (SPICE) in Pinnacle TPS. Multi-atlas contouring service (MACS) that was developed in-house as a plug-in of Pinnacle TPS was evaluated as well. Manual contours used in clinic were reviewed and modified for consistency and served as ground truth for the evaluation. Head-and-neck evaluation included six regions of interest (ROIs): left and right parotid glands, brainstem, spinal cord, mandible, and submandibular glands. Thoracic evaluation includes seven ROIs: left and right lungs, spinal cord, heart, esophagus, and left and right brachial plexus. Auto-segmented contours were compared with the manual contours using the Dice similarity coefficient (DSC) and the mean surface distance (MSD). Results: In head- and-neck evaluation, only mandible has a high accuracy in all segmentations (DSC>85%); SPICE achieved DSC>70% for parotid glands; MACS achieved this for both parotid glands and submandibular glands; and RayStation ABS achieved this for spinal cord. In thoracic evaluation, SPICE achieved the best in lung and heart segmentation, while MACS achieved the best for all other structures. The less distinguishable structures on CT images, such as brainstem, spinal cord, parotid glands, submandibular glands, esophagus, and brachial plexus, showed great variability in different segmentation tools (mostly DSC<70% and MSD>3mm). The template for RayStation ABS can be easily customized by users, while RayStation MBS and SPICE rely on the vendors to provide the templates/models. Conclusion: Great variability was observed in different segmentation tools applied to different structures. These commercially-available segmentation tools should be carefully evaluated before clinical use.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Galaxy Zoo: 3D – crowdsourced bar, spiral, and foreground star masks for MaNGA target galaxies

ABSTRACT The challenge of consistent identification of internal structure in galaxies – in particular disc galaxy components like spiral arms, bars, and bulges – has hindered our ability to study the physical impact of such structure across large samples. In this paper we present Galaxy Zoo: 3D (GZ:3D) a crowdsourcing project built on the Zooniverse platform that we used to create spatial pixel (spaxel) maps that identify galaxy centres, foreground stars, galactic bars, and spiral arms for 29 831 galaxies that were potential targets of the MaNGA survey (Mapping Nearby Galaxies at Apache Point Observatory, part of the fourth phase of the Sloan Digital Sky Surveys or SDSS-IV), including nearly all of the 10 010 galaxies ultimately observed. Our crowdsourced visual identification of asymmetric internal structures provides valuable insight on the evolutionary role of non-axisymmetric processes that is otherwise lost when MaNGA data cubes are azimuthally averaged. We present the publicly available GZ:3D catalogue alongside validation tests and example use cases. These data may in the future provide a useful training set for automated identification of spiral arm features. As an illustration, we use the spiral masks in a sample of 825 galaxies to measure the enhancement of star formation spatially linked to spiral arms, which we measure to be a factor of three over the background disc, and how this enhancement increases with radius.

Masters, Karen L. (ORCID:0000000308469578)↗

DOE OSTI2015

The Phylogenetic Signature Underlying ATP Synthase c-Ring Compliance

The proton-driven ATP synthase (F O F 1 ) is comprised of two rotary, stepping motors (F O and F 1 ) coupled by an elastic power transmission. The elastic compliance resides in the rotor module that includes the membrane-embedded F O c-ring. Proton transport by F O is firmly coupled to the rotation of the c-ring relative to other F O subunits (ab 2 ). It drives ATP synthesis. We used a computational method to investigate the contribution of the c-ring to the total elastic compliance. We performed principal component analysis of conformational ensembles built using distance constraints from the bovine mitochondrial c-ring x-ray structure. Angular rotary twist, the dominant ring motion, was estimated to show that the c-ring accounted in part for the measured compliance. Ring rotation was entrained to rotation of the external helix within each hairpin-shaped c-subunit in the ring. Ensembles of monomer and dimers extracted from complete c-rings showed that the coupling between collective ring and the individual subunit motions was independent of the size of the c-ring, which varies between organisms. Molecular determinants were identified by covariance analysis of residue coevolution and structural-alphabet-based local dynamics correlations. The residue coevolution gave a readout of subunit architecture. The dynamic couplings revealed that the hinge for both ring and subunit helix rotations was constructed from the proton-binding site and the adjacent glycine motif (IB-GGGG) in the midmembrane plane. IB-GGGG motifs were linked by long-range couplings across the ring, while intrasubunit couplings connected the motif to the conserved cytoplasmic loop and adjacent segments. The correlation with principal collective motions shows that the couplings underlie both ring rotary and bending motions. Noncontact couplings between IB-GGGG motifs matched the coevolution signal as well as contact couplings. The residue coevolution reflects the physiological importance of the dynamics that may link proton transfer to ring compliance.

36 MATERIALS SCIENCE↗