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

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Evaluation of an empirical monitor output estimation in carbon ion radiotherapy

Purpose: A conventional broad beam method is applied to carbon ion radiotherapy at Gunma University Heavy Ion Medical Center. According to this method, accelerated carbon ions are scattered by various beam line devices to form 3D dose distribution. The physical dose per monitor unit (d/MU) at the isocenter, therefore, depends on beam line parameters and should be calibrated by a measurement in clinical practice. This study aims to develop a calculation algorithm for d/MU using beam line parameters. Methods: Two major factors, the range shifter dependence and the field aperture effect, are measured via PinPoint chamber in a water phantom, which is an identical setup as that used for monitor calibration in clinical practice. An empirical monitor calibration method based on measurement results is developed using a simple algorithm utilizing a linear function and a double Gaussian pencil beam distribution to express the range shifter dependence and the field aperture effect. Results: The range shifter dependence and the field aperture effect are evaluated to have errors of 0.2% and 0.5%, respectively. The proposed method has successfully estimated d/MU with a difference of less than 1% with respect to the measurement results. Taking the measurement deviation of about 0.3% into account, this result is sufficiently accurate for clinical applications. Conclusions: An empirical procedure to estimate d/MU with a simple algorithm is established in this research. This procedure allows them to use the beam time for more treatments, quality assurances, and other research endeavors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

LiDAR For Heliostat Optical Assessment (Final Report)

This project has sought to develop new uses for surveying-quality Light Detecting and Ranging (LiDAR) 3D scanning sensors in the automatic/autonomous assessment of optical errors in largescale concentrating solar power heliostat fields. Past experiments have demonstrated the ability of a 3D-LiDAR to acquire highly accurate point cloud measurements across several Sandia NSTTF heliostats. The goal of this project is to expand upon this work to see if and how it can be used in large commercial heliostat fields.

14 SOLAR ENERGY↗
DOE OSTI2018

Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering

Energy storage has become more and more a limiting factor of today's sustainable energy applications, including electric vehicles and green electric grid based on volatile solar and wind sources. The pressing demand of developing high-performance electrochemical energy storage solutions, i.e., batteries, relies on both fundamental understanding and practical developments from both the academy and industry. The formidable challenge of developing successful battery technology stems from the different requirements for different energy-storage applications. Energy density, power, stability, safety, and cost parameters all have to be balanced in batteries to meet the requirements of different applications. Therefore, multiple battery technologies based on different materials and mechanisms need to be developed and optimized. Incisive tools that could directly probe the chemical reactions in various battery materials are becoming critical to advance the field beyond its conventional trial-and-error approach. Here, we present detailed protocols for soft X-ray absorption spectroscopy (sXAS), soft X-ray emission spectroscopy (sXES), and resonant inelastic X-ray scattering (RIXS) experiments, which are inherently elemental-sensitive probes of the transition-metal 3d and anion 2p states in battery compounds. We provide the details on the experimental techniques and demonstrations revealing the key chemical states in battery materials through these soft X-ray spectroscopy techniques.

25 ENERGY STORAGE↗
DOE OSTI2023

BICEP/Keck. XVII. Line-of-sight Distortion Analysis: Estimates of Gravitational Lensing, Anisotropic Cosmic Birefringence, Patchy Reionization, and Systematic Errors

We present estimates of line-of-sight distortion fields derived from the 95 and 150 GHz data taken by BICEP2, BICEP3, and the Keck Array up to the 2018 observing season, leading to cosmological constraints and a study of instrumental and astrophysical systematics. Cosmological constraints are derived from three of the distortion fields concerning gravitational lensing from large-scale structure, polarization rotation from magnetic fields or an axion-like field, and the screening effect of patchy reionization. We measure an amplitude of the lensing power spectrum ${A}_{L}^{\phi \phi }=0.95\pm 0.20$. We constrain polarization rotation, expressed as the coupling constant of a Chern–Simons electromagnetic term g aγ ≤ 2.6 × 10 -2 /H I , where H I is the inflationary Hubble parameter, and an amplitude of primordial magnetic fields smoothed over 1 Mpc B 1Mpc ≤ 6.6 nG at 95 GHz. We constrain the rms of optical depth fluctuations in a simple "crinkly surface" model of patchy reionization, finding A τ < 0.19 (2σ) for the coherence scale of L c = 100. We show that all of the distortion fields of the 95 and 150 GHz polarization maps are consistent with simulations including lensed ΛCDM, dust, and noise, with no evidence for instrumental systematics. In some cases, the EB and TB quadratic estimators presented here are more sensitive than our previous map-based null tests at identifying and rejecting spurious B-modes that might arise from instrumental effects. Finally, we verify that the standard deprojection filtering in the BICEP/Keck data processing is effective at removing temperature to polarization leakage.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A High-resolution Regional Wave Resource Characterization For The U.S. West Coast

Objectives/Scope: Wave resource characterization is a critical step for wave energy converter deployment in the coastal ocean and relies on long-term, high-resolution wave datasets. This study presents a detailed modeling study of the wave resource along the U.S. West Coast (Washington, Oregon, and California), a coastal region that was identified with high wave energy potential in earlier studies. Methods, Procedures, Process: The wave hindcast covers a 32-year period from 1979 to 2010 and is based on a multi-resolution, unstructured-grid SWAN model framework. Model configuration closely follows and meets the requirements recommended by the International Electrotechnical Commission Technical Specification (IEC TS) for wave energy resource assessment and characterization (Class 2 - feasibility study). The model domain covers the entire U.S. Exclusive Economic Zone (EEZ) in the West Coast and has a spatial resolution varying from ~300 m in the nearshore region (20 km from the shoreline) to ~2500 m within the EEZ and ~5000 m at the open boundary, which extends beyond the EEZ. The model was forced by hourly 2-D wave spectra produced by a two-way nested WaveWatch III model, which covers the global ocean domain and the broader U.S. West Coast region domain with spatial resolutions of 0.5 degree and 10 arc-minutes, respectively. Both wave models are forced by hourly, 0.5-degree wind forcing obtained from NCEP’s Climate Forecast System Reanalysis (CFSR) product. Results, Observations, Conclusions: The standard model output for the SWAN model includes 3-hourly output for the six IEC wave resource parameters (e.g., omnidirectional wave power) at each grid point and hourly 2-D spectra at more than 50 NDBC buoys. Extensive model validation was achieved by comparing the six model-predicted IEC parameters with those derived from field observations at representative NDBC buoys. The error statistics indicated the model’s satisfactory performance. Further analyses were conducted to systematically evaluate the temporal and spatial distributions of wave energy potential and wave climate along the U.S. West Coast. Results suggest that Washington and Oregon coasts have similar nearshore wave resource, which is significantly higher than resources in Southern California. Strong seasonal variations are also observed, e.g., high wave energy tends to occur in the winter months. In summary, this study produced the first high-resolution, comprehensive dataset on wave energy distribution along the U.S. West Coast. Novel/Additive Information: The results are being used by the National Renewable Energy Laboratory to update the MHK Atlas, which was originally derived from NOAA’s 4-arc-minute WaveWatch III model output. In addition, the monthly averaged wave energy climatology dataset can be readily shared to support a variety of research and application efforts within the EEZ of the U.S. West Coast.

Wang, Taiping↗
DOE OSTI2012

Interpretation of experimental data on safety parameters from standpoint of mathematical nuclear reactor theory

The paper deals with the problem of correct processing of experimental information for unambiguous determination of current reactivity value. The methodology for reactivity determination that is based on spectral decomposition of the solution obtained for non-stationary equation of neutron transport is presented. The proposed spectral projection algorithm takes into consideration the effects related with space-time re-distribution of neutron field and thus excludes the main systematic error and increases accuracy of current reactivity values. The paper presents the results of model calculations, demonstrating the effectiveness of the proposed method. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2012

The Implementation of a Super Mirror Polarizer at the SNS Fundamental Neutron Physics Beamline

A new bender supermirror polarizer is used to polarize the cold neutron beam at the Fundamental Neutron Physics Beamline at the Spallation Neutron Source. We present the design of a compensation magnet that was built around the polarizer to minimize the polarizer fringe fields that could compromise the magnetic field requirements of the NPDGamma experiment for the field uniformity in the spin rotator and the field direction in the liquid hydrogen target located downstream from the polarizer. The entire magnetic field environment of the experiment has been analyzed using a finite-element model. Measurements of the magnetic field gradients and field direction have been carried out and the results are less than the upper limits required in the experiment. According to the results the compensated fields meet the stringent magnetic field requirements of the experiment defined by the systematic errors that have to be well below the statistical uncertainty of 10 8 in our main observable, the gamma asymmetry in neutron capture on hydrogen. We describe the design of the magnetic field, the construction of the compensation magnet, and we compare results of the field measurements with the results from the model.

Balascuta, S.↗
DOE OSTI2012

Evaluating dosimetric accuracy of flattening filter free compensator-based IMRT: Measurements with diode arrays

Purpose: Compensator-based IMRT coupled with the high dose rate flattening filter free (FFF) beams offers an intriguing possibility of delivering an intensity modulated radiation field in just a few seconds. As a first step, the authors evaluate the dosimetric accuracy of the treatment planning system (TPS) FFF beam model with compensators. Methods: A 6 MV FFF beam from a TrueBeam accelerator (Varian Medical Systems, Palo Alto CA) was modeled in PINNACLE TPS (v. 9.0, Philips Radiation Oncology, Fitchburg WI). Flat brass slabs from 0.3 to 7 cm thick and an 18 deg. brass wedge were used to adjust the beam model. A 2D (MAPCHECK) and 3D (ARCCHECK) diode arrays (Sun Nuclear Corp, Melbourne FL), were investigated for use with the compensator FFF beams. Corrections for diode sensitivity caused by the spectral changes in the beam were introduced. Four compensator plans based on the AAPM TG-119 report were developed. A composite ion chamber measurement, beam by beam MAPCHECK measurements, and a composite ARCCHECK measurement were performed. The array results were analyzed with the same thresholds as in TG-119 report--3%/3 mm with global dose normalization--as well as with the more stringent combinations of the gamma analysis criteria. Results: The FFF beam shows a greater variation of the effective attenuation coefficient with brass thickness due to the prevalence of the low energy photons compared to the conventional 6X beam. As a result, a compromise had to be made while trying to achieve dose agreement for a combination of field sizes, brass thicknesses, and measurement depths ({>=}5 cm in water). An agreement of measured and calculated dose to within 1% was observed for brass thicknesses up to 2 cm. For the 3 cm slab, an error of up to 2.8% was noted for the field sizes above 10 x 10 cm{sup 2}, and up to 3.8% for the 5 x 5 cm{sup 2} field. Both diode arrays exhibit a substantial sensitivity drop as the compensator thickness increases, reaching 10% for a 7 cm brass slab. A simple correction based on the brass thickness along the ray was introduced to counteract this effect. Pooled for five profiles, the average ratio of uncorrected and corrected MAPCHECK to ion chamber readings are 0.966 and 1.008, respectively. With the proper correction, all MAPCHECK measurement to calculation comparisons exhibit 100%{gamma}(3%/3 mm) passing rates with global dose-error normalization. For the TG-119-type plans, the average {gamma}(2%/2 mm) passing rate with local normalization is 94% (range 87.8%-98.3%). The lower ARCCHECK{gamma}-analysis passing rates (corrected for diode sensitivity) are predictable based on the observed PDD discrepancies. However, with the 3%/3 mm thresholds and global normalization, the average {gamma}-analysis passing rate is 96.4% (range 89.9%-100%). Conclusions: MAPCHECK analysis demonstrates high passing rates with the stringent {gamma}(2%/2 mm) and local normalization criteria combination. The geometry of the ARCCHECK array creates a stress test for the FFF TPS model because of the shallow depth of the entrance diodes and large air cavity. Hence, the ARCCHECK{gamma}-analysis passing rates are lower than with the MAPCHECK, while still on par with TG-119.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

On the computational solution of vector-density based continuum dislocation dynamics models: A comparison of two plastic distortion and stress update algorithms

Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan's law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test was first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions. By considering dislocation interactions caused by junctions, a hardening rate similar to discrete dislocation dynamics simulation results was obtained. Finally, the simulations show that dislocations exhibit some self-organized structures as the strain is increased.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Space dependent, full orbit effects on runaway electron dynamics in tokamak plasmas

The dynamics of RE (runaway electrons) in fusion plasmas span a wide range of temporal scales, from the fast gyro-motion, ∼10−11 s, to the observational time scales, ∼10−2→1 s. To cope with this scale separation, RE are usually studied within the bounce-average or the guiding center approximations. Although these approximations have yielded valuable insights, a study with predictive capabilities of RE in fusion plasmas calls for the incorporation of full orbit effects in configuration space in the presence of three-dimensional magnetic fields. We present numerical results on this problem using the Kinetic Orbit Runaway electrons Code that follows relativistic electrons in general electric and magnetic fields under the full Lorentz force, collisions, and radiation losses. At relativistic energies, the main energy loss is due to radiation damping, which we incorporate using the Landau-Lifshitz formulation of the Abraham-Lorentz-Dirac force. The main focus is on full orbit effects on synchrotron radiation. It is shown that even in the absence of magnetic field stochasticty, neglecting orbit dynamics can introduce significant errors in the computation of the total radiated power and the synchrotron spectra. The statistics of collisionless (i.e., full orbit induced) pitch angle dispersion, and its key role played on synchrotron radiation, are studied in detail. Numerical results are also presented on the pitch angle dependence of the spatial confinement of RE and on full orbit effects on the competition of electric field acceleration and radiation damping. Finally, full orbit calculations are used to explore the limitations of gyro-averaging in the relativistic regime. To explore the practical impact of the results, DIII-D and ITER-like parameters are used in the simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Scalable quantum simulations of scattering in scalar field theory on 120 qubits

Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory has been shown to be bounded-error quantum polynomial time (BQP) complete, making it a representative problem for which quantum computation is efficient. As a step toward large-scale quantum simulations of collision processes, scattering of wave packets in one-dimensional scalar field theory is simulated using 120 qubits of IBM’s Heron superconducting quantum computer ibm_fez. Variational circuits compressing vacuum preparation, wave packet initialization, and time evolution are determined using classical resources. By leveraging physical properties of states in the theory, such as symmetries and locality, the variational quantum algorithm constructs scalable circuits that can be used to simulate arbitrarily large system sizes. A new strategy is introduced to mitigate errors in quantum simulations, which enables the extraction of meaningful results from circuits with up to 4924 two-qubit gates and two-qubit gate depths of 103. The effect of interactions is clearly seen, and is found to be in agreement with classical matrix product state simulations. Finally, the developments that will be necessary to simulate high-energy inelastic collisions on a quantum computer are discussed.

quantum circuits↗
DOE OSTI2018

Two-color volumetric laser-induced fluorescence for 3D OH and temperature fields in turbulent reacting flows

two-color, volumetric laser-induced fluorescence (TC-VLIF) was demonstrated for three-dimensional, tomographic imaging of the structural properties of the OH radical and temperature field in a turbulent hydrogen-air flame. Two narrow-band laser sources were tuned to the Q i (5) and Q i (14) transitions of the (1,0) band in the A 2 E<—X 2 II system and illuminated a volumetric region of the flame. Images from eight unique perspectives collected simultaneously from each of the two transitions were used to reconstruct overlapping 011 fields with different Boltzmann fractions and map the 3D temperature distribution with nanosecond precision. Key strategies for minimizing sources of error, such as detector sensitivity and spatial overlap of the two fields, are discussed.

42 ENGINEERING↗
DOE OSTI2023

Towards operational atmospheric correction of airborne hyperspectral imaging spectroscopy: Algorithm evaluation, key parameter analysis, and machine learning emulators

Atmospheric correction of airborne hyperspectral imaging spectroscopy (AHIS) to obtain high-quality surface reflectance is the prerequisite for remote sensing applications. Over the last decades, different atmospheric correction methods have been developed based on radiative transfer models (RTMs), however, the relative performances of different algorithms are unclear. Automated operational atmospheric correction methods to process large-volume AHIS data in a high-accurate and high-throughput manner are still lacking. Therefore, this study proposed an operational atmospheric correction pipeline for deriving surface reflectance from AHIS data. To ensure the accuracy and efficiency of the pipeline, we focused on three specific aspects: (1) selecting a suitable RTM for the development of atmospheric lookup tables (LUTs) by comparing the commercial MODerate resolution atmospheric TRANsmission (MODTRAN) and open-sourced Library for Radiative TRANsfer (LibRadTRAN) models, where the widely-used software, Atmospheric/Topographic Correction for Airborne Imagery (ATCOR), was used as benchmarks; (2) identifying key atmospheric correction parameters and determining suitable sources for parameter retrievals including AHIS, Moderate Resolution Imaging Spectroradiometer (MODIS), and AErosol RObotic NETwork (AERONET); and (3) testing the performance of using machine learning emulators to speed up the RTM-based atmospheric correction. Results indicate that (1) atmospheric correction based on MODTRAN LUTs can produce surface reflectance accurately with mean absolute errors < 0.05 and cosine similarities > 0.98 compared to field measurements, which is comparable to the software ATCOR and slightly outperforms the LibRadTRAN LUTs; (2) sobol global sensitivity analysis demonstrates that in the atmospheric correction, visibility and water vapor are two key parameters that can be accurately derived from AHIS in contrast to MODIS or AERONET data; and (3) Random Forest emulators can produce accurate estimations of surface reflectance with mean absolute errors < 0.03 and cosine similarities > 0.98 for higher processing efficiency and determine a suitable set of wavelengths for retrieving atmospheric visibility and water vapor. In conclusion, the proposed atmospheric correction pipeline also improved the four-stream radiative transfer theory for airborne applications by considering adjacent effects from airborne surrounding pixels and can also be applied for atmospheric correction of hyperspectral data from spaceborne missions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A discussion on various experimental methods of impact ionization coefficient measurement in GaN

Impact ionization coefficients play a critical role in semiconductors. In addition to silicon, silicon carbide and gallium nitride are important semiconductors that are being seen more as mainstream semiconductor technologies. As a reflection of the maturity of these semiconductors, predictive modeling has become essential to device and circuit designers, and impact ionization coefficients play a key role here. Recently, several studies have measured impact ionization coefficients. We dedicated the first part of our study to comparing three experimental methods to estimate impact ionization coefficients in GaN, which are all based on photomultiplication but feature characteristic differences. The first method inserts an InGaN hole-injection layer, the accuracy of which is challenged by the dominance of ionization in InGaN, leading to possible overestimation of the coefficients. The second method utilizes the Franz–Keldysh effect for hole injection but not for electrons, where the mixed injection of induced carriers would require a margin of error. The third method uses complementary p–n and n–p structures that have been at the basis of this estimation in Si and SiC and leans on the assumption of a constant electric field, and any deviation would require a margin of error. In the second part of our study, we evaluated the models using recent experimental data from diodes demonstrating avalanche breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

SU-E-T-442: Sensitivity of Quality Assurance Tools to Delivery Errors On a Magnetic Resonance-Imaging Guided Radiation Therapy (MR-IGRT) System

Purpose: To test the sensitivity of the quality assurance (QA) tools actively used on a clinical MR-IGRT system for potential delivery errors. Methods: Patient-specific QA procedures have been implemented for a commercially available Cobalt-60 MR-IGRT system. The QA tools utilized were a MR-compatible cylindrical diode-array detector (ArcCHECK) with a custom insert which positions an ionization chamber (Exradin A18) in the middle of the device, as well as an in-house treatment delivery verification program. These tools were tested to investigate their sensitivity to delivery errors. For the ArcCHECK and ion chamber, a baseline was established with a static field irradiation to a known dose. Variations of the baseline were investigated which included rotated gantry, altered field size, directional shifts, and different delivery time. In addition, similar variations were tested with the automated delivery verification program that compared the treatment parameters in the machine delivery logs to the ones in the plan. To test the software, a 3-field conformal plan was generated as the baseline. Results: ArcCHECK noted at least a 13% decrease in passing rate from baseline in the following scenarios: gantry rotation of 1 degree from plan, 5mm change in field size, 2mm lateral shift, and delivery time decrease. Ion chamber measurements remained consistent for these variations except for the 5 second decrease in delivery time scenario which resulted in an 8% difference from baseline. The delivery verification software was able to detect and report the simulated errors such as when the gantry was rotated by 0.6 degrees, the beam weighting was changed by a percent, a single multileaf collimator was moved by 1cm, and the dose was changed from 2 to 1.8Gy. Conclusion: The results show that the current tools used for patient specific QA are capable of detecting small errors in RT delivery with presence of magnetic field.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Hadron structure from lattice QCD

Recent progress in lattice QCD calculations of nucleon structure will be presented. Calculations of nucleon matrix elements and form factors have long been difficult to reconcile with experiment, but with advances in both methodology and computing resources, this situation is improving. Some calculations have produced agreement with experiment for key observables such as the axial charge and electromagnetic form factors, and the improved understanding of systematic errors will help to increase confidence in predictions of unmeasured quantities. The long-omitted disconnected contributions are now seeing considerable attention and some recent calculations of them will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Calibration and Localization of Optically Pumped Magnetometers Using Electromagnetic Coils

In this paper, we propose a method to estimate the position, orientation, and gain of a magnetic field sensor using a set of (large) electromagnetic coils. We apply the method for calibrating an array of optically pumped magnetometers (OPMs) for magnetoencephalography (MEG). We first measure the magnetic fields of the coils at multiple known positions using a well-calibrated triaxial magnetometer, and model these discreetly sampled fields using vector spherical harmonics (VSH) functions. We then localize and calibrate an OPM by minimizing the sum of squared errors between the model signals and the OPM responses to the coil fields. We show that by using homogeneous and first-order gradient fields, the OPM sensor parameters (gain, position, and orientation) can be obtained from a set of linear equations with pseudo-inverses of two matrices. The currents that should be applied to the coils for approximating these low-order field components can be determined based on the VSH models. Computationally simple initial estimates of the OPM sensor parameters follow. As a first test of the method, we placed a fluxgate magnetometer at multiple positions and estimated the RMS position, orientation, and gain errors of the method to be 1.0 mm, 0.2°, and 0.8%, respectively. Lastly, we calibrated a 48-channel OPM array. The accuracy of the OPM calibration was tested by using the OPM array to localize magnetic dipoles in a phantom, which resulted in an average dipole position error of 3.3 mm. The results demonstrate the feasibility of using electromagnetic coils to calibrate and localize OPMs for MEG.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗