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At least 253 records · Page 14

Optimizing ensemble NV − spin properties of fluorescent diamond microparticles by systematic low pressure high temperature annealing

Low pressure high temperature annealing is a means for driving nitrogen and defect diffusion in diamond to reduce internal lattice damage without the need for technically complicated high-pressure cells. Herein, we perform a systematic time (5, 15, and 30 min) and temperature (1200 °C–1800 °C) study of effects of low-pressure high temperature annealing on photoluminescence, spin concentrations, and spin relaxation properties of NV centers in ca. 3 μm synthetic type 1b diamond particles. Annealing in the temperature range of ca. 1400 °C–1700 °C for even 5 min leads to a higher optically detected magnetic resonance contrast as compared to standard annealing at 900 °C for 2 h. Particles annealed at 1700 °C for 5 min exhibit a contrast close to about 13% as compared to about 9% for those annealed at 900 °C for 2 h. A reduction in the zero-field splitting strain parameter from E ≈ 4.5 MHz to ≈ 2.5 MHz and spectral linewidth from Δν ≈ 7 MHz to ≈ 4 MHz are observed even after 5 min annealing at 1700 °C. Improvements in these spectral parameters resulted in a roughly 2-fold reduction in the noise level of temperature monitoring experiment utilizing an ensemble of NV centers in the particles. Annealing in the temperature range of 1600 °C for 15 or 30 min or 1700 °C for 5 min resulted in NV T 1 relaxation times approaching ca. 5 ms typically observed for bulk diamond. Quantitative electron paramagnetic resonance (EPR) allowed for estimations of thermal activation energies of paramagnetic center annihilation. Monitoring the primary defect concentration (P1 and other defects with half integer spins) and utilizing second order kinetic modeling, an activation energy of 3.63 ± 0.28 eV was estimated. Alternatively, using the NV half field EPR signal and first order kinetic modeling, a similar activation energy 3.89 ± 0.29 eV was estimated.

NV centers↗

Phonon-Spin Scattering from Unpaired f-electrons in U atoms and It’s Influence on Thermal Transport in Uranium-doped Thorium Dioxide Single Crystals

In this work, impact of low level of uranium (U) atom substitution on thermal conductivity of thorium dioxide (ThO2) is investigated. ThO2 is an electronic insulator with a wide optical band-gap and no unpaired electrons whose thermal transport is governed by phonons. U-substitution introduces unpaired f-electrons resulting in paramagnetic behavior of U-ThO2 at room temperature, which significantly suppresses its thermal conductivity. A single crystal of U-ThO2 with graded composition of U is grown using a hydrothermal synthesis method, and thermal conductivity measurements are performed in regions with uniform composition of U at levels of 0%, 6%, 9% and 16%. Measured thermal conductivity profiles over 77–300 K temperature range are analyzed using an analytical expression for phonon-mediated thermal transport based on Klemens-Callaway model. Temperature dependent thermal conductivity is found to deviate significantly from the Rayleigh scattering trend expected for a simple substitutional point defect with a small perturbation to mass and interatomic forces. With the resonant scattering term, observed large suppression of thermal conductivity at low temperatures can be closely reproduced. Additionally, the extracted phonon-spin coupling constants imply a nonlinear relation of phonon-spin interaction intensity with respect to U doping percentage. Our study reveals how phonon-spin scattering contributed by unpaired f-electrons in U atoms influences thermal transport in the U-ThO2 system.

36 - MATERIALS SCIENCE↗

Emergent surface resonance from charge density wave symmetry breaking in TiSe 2

Surface confined electronic states provide a fertile ground for discovering emergent phenomena that have no counterpart in the bulk, offering new routes to manipulate correlations, symmetry breaking, and dimensionality at the atomic scale. Here, in this study, we show that charge density wave (CDW) symmetry breaking can yield surface states in 1⁢T−TiSe 2 . Micro–angle-resolved photoemission spectroscopy (µ-ARPES) resolves a sharp, two-dimensional surface resonant state (SRS) that emerges within the CDW reconstructed low energy spectrum. The SRS exhibits notable temperature dependence and its spectral weight collapses around ∼ 160 K, while CDW transition temperature 𝑇 CDW is commonly reported as ≈ 202 K. Slab DFT + 𝑈 calculations reproduce a surface localized resonance when CDW folding brings valence and conduction states into near degeneracy, suggesting a correlation tuned, surface selective origin. These results point to a form of correlation-tuned surface resonance in a layered CDW compound and suggest a framework for engineering low-dimensional quantum states in van der Waals materials via symmetry breaking and electronic structure tuning.

36 MATERIALS SCIENCE↗

Combined Plasmonic Au-nanoparticle and Conducting Metal Oxide High-temperature Optical Sensing with LSTO

<span style="color: rgba(0, 0, 0, 0.79); font-family: &quot;Source Sans Pro&quot;, source-sans-pro, museo_sans300, museo-sans, Arial, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">Fiber optic sensor technology offers several advantages for harsh-environment applications. However, the development of optical gas sensing layers that are stable under harsh environmental conditions is an ongoing research challenge. In this work, electronically conducting metal oxide lanthanum-doped strontium titanate (LSTO) films embedded with gold nanoparticles are examined as a sensing layer for application in reducing gas flows at high temperature (600–800 °C). A strong localized surface plasmon resonance (LSPR) based response to hydrogen is demonstrated in the visible region of the spectrum, while a Drude free electron-based response is observed in the near-IR. Characteristics of these responses are studied both on planar glass substrates and on silica fibers. Charge transfer between the oxide film and the gold nanoparticles is explored as a possible mechanism governing the Au LSPR response and is considered in terms of the corresponding properties of the conducting metal oxide-based matrix phase. Principal component analysis is applied to the combined plasmonic and free-carrier based response over a range of temperatures and hydrogen concentrations. It is demonstrated that the combined visible and near-IR response of these films provides improved versatility for multiwavelength interrogation, as well as improved discrimination of important process parameters (concentration and temperature) through application of multivariate analysis techniques.</span>

Wuenschell, Jeffrey K.↗

Low Noise Frequency-Domain Multiplexing of TES Bolometers Using SQUIDs at Sub-Kelvin Temperature

Digital Frequency-Domain Multiplexing (DfMux) is a technique that uses MHz superconducting resonators and Superconducting Quantum Interference Device (SQUID) arrays to read out sets of transition edge sensors. DfMux has been used by several Cosmic Microwave Background experiments, including most recently POLARBEAR-2 and SPT-3 G with multiplexing factors as high as 68, and is the baseline readout technology for the planned satellite mission LiteBIRD. Here, we present recent work focused on improving DfMux readout noise, reducing parasitic impedance, and improving sensor operation. We have achieved a substantial reduction in stray impedance by integrating the sensors, resonators, and SQUID array onto a single-carrier board operated at 250 mK. This also drastically simplifies the packaging of the cryogenic components and leads to better-controlled crosstalk. We demonstrate a low readout noise level of 8.6 pA/Hz1 1/2 , which was made possible by operating the SQUID array at a reduced temperature and with a low dynamic impedance. This is a factor of two improvement compared to the achieved readout noise level in currently operating Cosmic Microwave Background experiments using DfMux and represents a critical step toward maturation of the technology for the next generation of instruments.

47 OTHER INSTRUMENTATION↗

Technology Maturation of Wireless Harsh Environment Sensors For Improved Condition Based Monitoring Of Coal Fired Power Generation

The overall goal of this project was to demonstrate and develop the usage of high-temperature (HT) harsh-environment (HE) wireless surface acoustic wave resonator (SAWR) sensor technology to promote reliable maintenance through condition-based maintenance (CBM) for field applications in harsh service conditions associated with power plant environments. The project aimed to advance the HT HE wireless SAWR sensor technology from TRL 5 to TRL 7. In addition to HT HE wireless temperature sensing, efforts were dedicated during this project to investigate, develop and increase the TRL from 3 to 5 for the following technologies: (a) HT HE strain sensors to address additional CBM monitoring needs, such as boiler tube mechanical / thermal stresses, which can provide early indications for boiler tube cracking and failure; and (b) HT aluminum nitride (AlN) and scandium aluminum nitride (ScAlN) based piezoelectric thin film fabrication and implementation of SAW sensors, with the goal of releasing the need to use single crystal piezoelectric materials for SAWRs and thus broaden possible technology applications to non-planar and harder to modify surfaces. To achieve the goals mentioned above, UMaine and its partner, Environetix Technologies Corporation, established partnerships with the following power plants: Longview Power (Maidsville, WV), a coal-fired power plant; Penobscot Energy Recovery Corp (PERC, Orrington, ME), a waste-to-energy power plant; and the UMaine Steam Plant (Orono, ME), an oil / natural gas power plant. To realize wireless HT HE SAWR sensor systems in these harsh service conditions, the University of Maine research team worked with Environetix and these power plants to define, design, fabricate, test and validate a mature prototype wireless temperature SAWR sensor system for boiler tube applications within the HT HE of the reheater pass damper chamber to directly and wirelessly monitor the temperature at eighteen independent boiler tube locations. The system included three levels, or “tiers”, of wireless communication to enable remote monitoring: Tier 1, the wireless link in the reheater pass damper chamber directly accessing the sensors on the boilers; Tier 2, the wireless local area network link, transmitting processed sensor information within the power plant to the Tier 3, a commercial wireless signal carrier company for secure remote data monitoring outside of the power plant. Regarding the wireless sensor system installed at Longview Power, temperature information from the boilers was continuously transmitted from the Longview boilers at Maidsville, WV, to Environetix headquarters, Orono, ME, over a 34 month period, when the system was finally decommissioned. Strain sensors and piezoelectric ScAlN thin film sensors were successfully installed on the exhaust duct at the UMaine Steam Power plant. The advances in wireless strain sensors and thin film piezoelectric film fabrication and testing were performed mostly in UMaine laboratories and field tested at the UMaine Steam Plant, due to its close proximity to UMaine/Environetix, access to the plant facility, and due to difficulties in accessing the other power plants during the COVID shut-down period. The project accomplished the TRL level increase of the targeted CBM technologies through the successful fabrication, installation, test, and validation of dedicated and commercial wireless sensor systems, utilizing the three different power plants. The outcomes of this project, including the wireless sensor data capability, are expected to yield an advance for CBM in harsh power plant environments. The reduction of maintenance costs, improved safety during plant operation, and increased power plant efficiency will lead to increased revenues (i.e., fewer forced outages) due to better process monitoring enabled by the wireless HT HE SAWR temperature sensor technology.

20 FOSSIL-FUELED POWER PLANTS↗

Metal–ceramic composite structures for fabrication of high power density plasmonic devices

The recent decade brought many advances to plasmonics, but high power density plasmonic antennas designed to behave as heaters or operate in high temperature environments are still facing material stability challenges preventing their ultimate use. Gold has been the optimal choice among plasmonic materials but experiences morphology changes at temperature that result in device efficiency reduction and failure. Bulk titanium nitride has been explored as a solution but has deal-breaking tradeoffs in device quality factor. In this paper, we explore via proof-of-concept the use of a metal–ceramic composite structure to determine whether a bulk Au nanorod can provide strong plasmonic resonances while coated with an ultrathin conformal layer of titanium nitride or silica to provide morphological stability and sufficient plasmonic activity without excessive resonance quality degradation. We show SEM-level morphological stability for temperatures up to 500 °C with coatings below 4 nm. Computer modeling suggests the ultrathin titanium nitride has detrimental effects on the strong plasmonic resonances of a Au nanorod. Here, we then looked into other possible coatings for solutions to stabilize high power density plasmonic antennas including plasmonic oxides, metal adhesion layers, and silica, the latter appearing to be the best option while lowering the overall peak electric field intensity, the silica increases the electric field intensity at its boundary.

36 MATERIALS SCIENCE↗

Experimental electronic structures of the Fe IV =O bond in S=1 heme vs. nonheme sites: Effect of the porphyrin ligand

High-valent Fe IV =O species are common intermediates in biological and artificial catalysts. Heme and nonheme S=1 Fe IV =O sites have been synthesized and studied for decades but little quantitative experimental comparison of their electronic structures has been available, due to the lack of direct methods focused on the iron. This study allows a rigorous determination of the electronic structure of a nonheme Fe IV =O center and its comparison to an Fe IV =O heme site using 1s2p resonant inelastic X-ray scattering (RIXS) and Fe L-edge X-ray absorption spectroscopy (XAS). Further, variable temperature magnetic circular dichroism (VT-MCD) of the ligand field transitions, combined with nuclear resonance vibrational spectroscopy of the two S=1 Fe IV =O systems show that the equatorial ligand field decreases from a nonheme to a heme Fe IV =O site. Alternatively, RIXS and Fe L-edge XAS combined with MCD show that the Fe dπ orbitals are unperturbed in the Fe IV =O heme relative to the nonheme site because the strong axial Fe-O bond uncouples the Fe dπ orbitals from the porphyrin π-system. As a consequence, the thermodynamics and kinetics of the H-atom abstraction reactions are actually very similar for heme compound II and nonheme Fe IV =O active sites.

bioinorganic chemistry↗

London Penetration Depth Measurements Using Tunnel Diode Resonators

The London penetration depth λ is the basic length scale for electromagnetic behavior in a superconductor. Precise measurements of λ as a function of temperature, field and impurity scattering have been instrumental in revealing the nature of the order parameter and pairing interactions in a variety of superconductors discovered over the past decades. Here we recount our development of the tunnel-diode resonator technique to measure λ as function of temperature and field in small single crystal samples. Furthermore, we discuss the principles and applications of this technique to study unconventional superconductivity in the copper oxides and other materials such as iron-based superconductors. The technique has now been employed by several groups world-wide as a precision measurement tool for the exploration of new superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Insights into the mechanisms of NH3 inhibition on Cu-CHA SCR catalysts

This work elucidates the atomic-scale mechanism behind ammonia (NH3) inhibition during the selective catalytic reduction (SCR) of NO? on Cu-CHA catalysts, a key issue limiting low-temperature emission control. Using SCR kinetic analysis, operando electron paramagnetic resonance (EPR) spectroscopy, and density functional theory (DFT), we demonstrate that NH3 inhibition primarily slows the oxidation half-cycle (OHC), while the reduction half-cycle (RHC) remains unaffected. DFT simulations reveal that excess NH3 substantially increases the diffusion barrier for CuI ions, hindering formation of essential CuII-oxo dimer intermediates and thus suppressing OHC kinetics. Operando EPR studies confirm that this inhibition strongly depends on operating temperature and catalyst Cu loading. Our findings highlight strategies to counteract NH3 inhibition, including optimizing Cu loading, precisely managing NH3:NO feed ratios, and enhancing CuI ion mobility through tailored catalyst design and operational adjustments, thereby advancing the efficiency of emission control technologies in automotive applications.

Deka, Dhruba Jyoti↗

On the role of mode resonances in regulating zonal-flow-moderated plasma microturbulence

Abstract The onset of turbulent heat transport at a higher temperature gradient than the critical gradient of linear instability, known as the Dimits shift, is a recurring feature of nonlinear simulations for magnetically confined fusion plasmas. Resonance in the nonlinear coupling between the modes that dominate energy transfer can lead to suppression of turbulence and transport above the linear critical gradient. As an expression of this resonance, gyrokinetic simulations show a quasi-coherent interaction between streamers and sidebands coupled through the zonal flow within the Dimits regime. This mechanism is further confirmed by use of artificial complex frequencies which break the resonance. By incorporating corresponding saturation physics, the standard quasilinear model for rapid head flux prediction is improved, which can now predict reduced heat flux in the Dimits regime. In particular, the triplet correlation time, the lifetime of the nonlinear interaction, is shown to be well-approximated by combinations of linear eigenvalues, and yields good representations of the heat flux variation both in and above the Dimits regime. Thus, a reduced but predictive model for transport near the critical gradient of zonal-flow saturated turbulence now exists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Low-temperature magnetic structure and lattice response in SmCuAs 2

We investigated the structural and magnetic properties of single-crystalline SmCuAs 2 using high-resolution synchrotron x-ray diffraction and x-ray resonant magnetic scattering (XRMS) at the Sm 𝐿 2 and 𝐿 3 edges. Temperature-dependent diffraction measurements confirm that SmCuAs2 maintains its tetragonal symmetry from room temperature down to 8 K, with lattice parameters showing anomalous behavior below the resistivity minimum (𝑇≈30K). Notably, the c-axis lattice parameter exhibits a plateau and subsequent increase near the Néel temperature, indicating magnetoelastic coupling. XRMS measurements reveal a commensurate antiferromagnetic structure with a propagation vector 𝒒=(0,0,0.5). Our measurement shows that the Sm moments are aligned within the 𝒂𝒃 plane and arranged in a ++−− stacking along the 𝒄 axis. Comparison with related 𝑅⁢𝐸⁢CuAs 2 compounds (RE = Pr, Nd, and Gd) suggests that in-plane moment orientation and associated magnetic frustration play a key role in the emergence of the resistivity minimum. Differences in spin-orbit and magnetoelastic coupling across the series highlight their importance in governing low-temperature transport behavior.

36 MATERIALS SCIENCE↗

Stochastic fluctuation and transport of tokamak edge plasmas with the resonant magnetic perturbation field

Here we present that a statistical method known as the complexity–entropy analysis is useful to characterize a state of plasma turbulence and flux in the resonant magnetic perturbation (RMP) edge localized mode (ELM) control experiment. The stochastic pedestal top temperature fluctuation in the RMP ELM suppression phase is distinguished from the chaotic fluctuation in the natural ELM-free phase. It is discussed that the stochastic temperature fluctuation can be originated from the narrow layer of the field penetration on the pedestal top. The forced magnetic island can emit the resonant drift wave of comparable sizes (relatively low-k) in the RMP ELM suppression phase, and it can result in the generation of stochastic higher wavenumber fluctuations coupled to tangled fields around the island. The analysis of the ion saturation current measurement around the major outer striking point on the divertor shows that it also becomes more stochastic as the stronger plasma response to the RMP field is expected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Quality and Loss Factor Analysis of YBCO Superconducting Transmission Lines for Axion Dark Matter Detection

Axion haloscope experiments aim to detect the conversion of axions into microwave photons in a magnetic field, which produces extremely small signals requiring low-loss cryogenic transmission lines for readout to reduce noise and attenuation. Yttrium Barium Copper Oxide (YBCO) cables are a promising candidate. Unlike commonly used low-loss superconducting cables such as Niobium (Nb) and Niobium Titanium (NbTi), which have low critical fields, YBCO is a high-temperature superconductor that can remain stable in strong magnetic fields. We evaluate their suitability by characterizing the quality and loss factors of five stripline resonators (three YBCO, and copper and silver references) from the Brookhaven Technology Group at 77 K without an external field, and cooled to 30 mK in a 14 T magnet. For measurements at 77 K we recorded scattering parameter data and employed Lorentzian and circle-fitting analysis techniques. We identified the best-performing resonator and developed a cryogenic probe for future testing in the magnet at millikelvin temperatures.

Marinos, Zoe [UCLA]↗

Benefits of using multiple Raman laser wavelengths for characterizing defects in a UO 2 matrix

Abstract Raman spectroscopy is one of the most useful techniques for studying the structure of UO 2 and changes due to specific defects caused by doping, changes in stoichiometry, irradiation, or heating under oxidizing conditions. In this paper, we illustrate several aspects of the application of Raman techniques to the study of UO 2 , including the use of wavelength‐dependent excitation (455, 532, and 785 nm) to assess the effects of doping (Nd, Th, and Zr), ion irradiation, and in situ heating and oxidation (UO 2 to U 3 O 8 ). Additionally, we show examples of how correlative microscopy is possible using electron backscatter diffraction combined with Raman maps of specific vibration bands or of laser‐induced luminescence generated by rare‐earth dopants in the matrix. For each of these applications, we suggest optimal excitation wavelengths that vary depending on the desired data. Blue (455 nm) excitation tends to promote oxidation even at low powers, but because Raman spectra change little with doping, irradiation‐induced changes are easier to observe. Green (532 nm) excitation is optimal for observing electron–phonon resonance effects in UO 2 and offers a good compromise for high‐temperature oxidation experiments, delivering high‐quality spectra for both UO 2 and U 3 O 8 . Infrared (785 nm) excitation is best for observing “defect” bands associated with doping in UO 2 , as changes with irradiation are small. Raman spectroscopy is particularly suited for studying the stability of UO 2 towards oxidation in the presence of dopants simulating fission products, where electron–phonon resonant effects, dopant ion luminescence, and mapping can be used together to investigate structural rearrangement as a function of temperature. These techniques can offer insight into microstructural changes in UO 2 fuels at higher burnups envisioned in future reactors.

42 ENGINEERING↗

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the on-the-fly slowing down method for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Among various on-the-fly slowing down methods, the equivalent Dancoff factor cell method was employed. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for the very high temperature reactor (VHTR), high temperature test reactor (HTTR), and Empire benchmark problems with various resonance self-shielding conditions, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also show that the methodology works well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Linking the Spin Transition of Ferric Iron in δ‐(Al,Fe)OOH to Water Storage in the Lower Mantle

As the most massive geochemical reservoir, the lower mantle affects the Earth's budget of volatile elements, including hydrogen or H 2 O. The properties of minerals in the lower mantle are further affected by changes in the electronic configurations of iron cations, that is, by spin transitions. The feedback between spin transitions and potential storage of H 2 O in solid hydrous phases in the lower mantle, however, remains unexplored. By combining high‐pressure nuclear resonant inelastic X‐ray scattering and high‐pressure high‐temperature X‐ray diffraction experiments, we constrained the thermal equation of state of δ‐(Al,Fe)OOH, a member of the phase H solid solution. Based on the derived thermal equation of state of δ‐(Al,Fe)OOH and the underlying thermodynamic model, we calculate the excess Gibbs free energy that arises from the spin transition of ferric iron in this compound and evaluate the effect on phase equilibria. The results of our analysis show that the spin transition of ferric iron in phase H may significantly reduce the thermodynamic activity and hence the concentration of H 2 O in a coexisting hydrous melt. As a consequence, nominally anhydrous minerals of the lower mantle may become dehydrated in the presence of phase H. Our analysis further suggests that, under certain conditions, the spin transition may expand the thermal stability of Fe 3+ ‐bearing phase H and create a geochemical link between the storage of H 2 O in phase H and ferric iron in the lower mantle.

Buchen, Johannes [Univ. of Bayreuth (Germany); Cal↗

Computational remodeling of an enzyme conformational landscape for altered substrate selectivity

Structural plasticity of enzymes dictates their function. Yet, our ability to rationally remodel enzyme conformational landscapes to tailor catalytic properties remains limited. Here, we report a computational procedure for tuning conformational landscapes that is based on multistate design of hinge-mediated domain motions. Using this method, we redesign the conformational landscape of a natural aminotransferase to preferentially stabilize a less populated but reactive conformation and thereby increase catalytic efficiency with a non-native substrate, resulting in altered substrate selectivity. Steady-state kinetics of designed variants reveals activity increases with the non-native substrate of approximately 100-fold and selectivity switches of up to 1900-fold. Structural analyses by room-temperature X-ray crystallography and multitemperature nuclear magnetic resonance spectroscopy confirm that conformational equilibria favor the target conformation. Our computational approach opens the door to targeted alterations of conformational states and equilibria, which should facilitate the design of biocatalysts with customized activity and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗