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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

THE MYSTERIOUS SICKLE OBJECT IN THE CARINA NEBULA: A STELLAR WIND INDUCED BOW SHOCK GRAZING A CLUMP?

Optical and near-infrared images of the Carina Nebula show a peculiar arc-shaped feature, which we call the ''Sickle'', next to the B-type star Trumpler 14 MJ 218. We use multi-wavelength observations to explore and constrain the nature and origin of the nebulosity. Using submillimeter data from APEX/LABOCA as well as Herschel far-infrared maps, we discovered a dense, compact clump with a mass of {approx}40 M{sub Sun} located close to the apex of the Sickle. We investigate how the B star MJ 218, the Sickle, and the clump are related. Our numerical simulations show that, in principle, a B-type star located near the edge of a clump can produce a crescent-shaped wind shock front, similar to the observed morphology. However, the observed proper motion of MJ 218 suggests that the star moves with high velocity ({approx}100 km s{sup -1}) through the ambient interstellar gas. We argue that the star is just about to graze along the surface of the clump, and the Sickle is a bow shock induced by the stellar wind, as the object moves supersonically through the density gradient in the envelope of the clump.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SU-F-T-205: Effectiveness of Robust Treatment Planning to Account for Inter- Fractional Variation in Intensity Modulated Proton Therapy for Head Neck Cancer

Purpose: To evaluate the potential benefits of robust optimization in intensity modulated proton therapy(IMPT) treatment planning to account for inter-fractional variation for Head Neck Cancer(HNC). Methods: One patient with bilateral HNC previous treated at our institution was used in this study. Ten daily CBCTs were selected. The CT numbers of the CBCTs were corrected by mapping the CT numbers from simulation CT via Deformable Image Registration. The planning target volumes(PTVs) were defined by a 3mm expansion from clinical target volumes(CTVs). The prescription was 70Gy, 54Gy to CTV1, CTV2, and PTV1, PTV2 for robust optimized(RO) and conventionally optimized(CO) plans respectively. Both techniques were generated by RayStation with the same beam angles: two anterior oblique and two posterior oblique angles. The similar dose constraints were used to achieve 99% of CTV1 received 100% prescription dose while kept the hotspots less than 110% of the prescription. In order to evaluate the dosimetric result through the course of treatment, the contours were deformed from simulation CT to daily CBCTs, modified, and approved by a radiation oncologist. The initial plan on the simulation CT was re-replayed on the daily CBCTs followed the bony alignment. The target coverage was evaluated using the daily doses and the cumulative dose. Results: Eight of 10 daily deliveries with using RO plan achieved at least 95% prescription dose to CTV1 and CTV2, while still kept maximum hotspot less than 112% of prescription compared with only one of 10 for the CO plan to achieve the same standards. For the cumulative doses, the target coverage for both RO and CO plans was quite similar, which was due to the compensation of cold and hot spots. Conclusion: Robust optimization can be effectively applied to compensate for target dose deficit caused by inter-fractional target geometric variation in IMPT treatment planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

PROBABLE IDENTIFICATION OF THE ON-DISK COUNTERPART OF SPICULES IN HINODE Ca II H OBSERVATIONS

I present a study of high-resolution time series of Ca II H images and Fe I 630.15 nm spectra taken with the Solar Optical Telescope on the Hinode spacecraft. There is excellent correspondence between the Ca II H and the Fe I line core intensity, except tenuous emission around the network field concentrations in the former that is absent in the latter. Analysis of on-disk observations and a comparison with limb observations suggests that this 'network haze' corresponds to spicules, and likely to type-II spicules in particular. They are known to appear in emission in on-disk broadband Ca II H diagnostics and the network haze is strongest in those areas where features similar to type-II spicules are produced in simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

IFSAR Simulation Using the Shooting and Bouncing Ray Technique

Interferometric Synthetic Aperture Radar (IFSAR) is a technique that allows an automated way to carry out terrain mapping. IFSAR is carried out by first generating a SAR image pair from two antennas that are spatially separated. The phase difference between the SAR image pair is proportional to the topography. After registering the SAR images, the difference in phase in each pixel is extracted to generate an interferogram. Since the phase can only be measured within 2pi radians, phase unwrapping is carried out to extract the absolute phase for each pixel that will be proportional to the local height. While IFSAR algorithm is typically applied to measurement data, it is useful to develop an IFSAR simulator to develop a better understanding of the IFSAR technique. The IFSAR simulator can be used in choosing system parameters, experimenting with processing procedures and mission planning. In this paper we will present an IFSAR simulation methodology to simulate the interferogram based on the shooting and bouncing ray (SBR) technique. SBR is a standard ray-tracing technique used to simulate scattering from large, complex targets. SBR is carried out by shooting rays at the target or scene. At the exit point of each ray, a ray-tube integration is done to find its contribution to the total field. A fast algorithm has been developed for the SBR for simulating SAR images of complex targets. In the IFSAR simulation, we build upon the fast SAR simulation technique. Given the antenna pair configuration, radar system parameters and the geometrical description of the scene, we first simulate two SAR images from each antenna. After post processing the two SAR images, we generate an interferogram. Phase unwrapping is then performed on the interferogram to arrive at the desired terrain map. We will present results from the SBR-based IFSAR simulator. The results will include terrain map reconstruction of urban environments. The reconstruction will be compared to the ground truth to examine the fidelity of the simulation. We will also investigate the effect of multi-bounce scattering in urban environments on phase unwrapping and reconstruction.

Houshmand, Bijan↗
NASA NTRS2009

Investigation of Unsteady Flow Behavior in Transonic Compressor Rotors with LES and PIV Measurements

In the present study, unsteady flow behavior in a modern transonic axial compressor rotor is studied in detail with large eddy simulation (LES) and particle image velocimetry (PIV). The main purpose of the study is to advance the current understanding of the flow field near the blade tip in an axial transonic compressor rotor near the stall and peak-efficiency conditions. Flow interaction between the tip leakage vortex and the passage shock is inherently unsteady in a transonic compressor. Casing-mounted unsteady pressure transducers have been widely applied to investigate steady and unsteady flow behavior near the casing. Although many aspects of flow have been revealed, flow structures below the casing cannot be studied with casing-mounted pressure transducers. In the present study, unsteady velocity fields are measured with a PIV system and the measured unsteady flow fields are compared with LES simulations. The currently applied PIV measurements indicate that the flow near the tip region is not steady even at the design condition. This self-induced unsteadiness increases significantly as the compressor rotor operates near the stall condition. Measured data from PIV show that the tip clearance vortex oscillates substantially near stall. The calculated unsteady characteristics of the flow from LES agree well with the PIV measurements. Calculated unsteady flow fields show that the formation of the tip clearance vortex is intermittent and the concept of vortex breakdown from steady flow analysis does not seem to apply in the current flow field. Fluid with low momentum near the pressure side of the blade close to the leading edge periodically spills over into the adjacent blade passage. The present study indicates that stall inception is heavily dependent on unsteady behavior of the flow field near the leading edge of the blade tip section for the present transonic compressor rotor.

Hah, Chunill↗
DOE OSTI2013

Estimating nonrigid motion from inconsistent intensity with robust shape features

Purpose: To develop a nonrigid motion estimation method that is robust to heterogeneous intensity inconsistencies amongst the image pairs or image sequence. Methods: Intensity and contrast variations, as in dynamic contrast enhanced magnetic resonance imaging, present a considerable challenge to registration methods based on general discrepancy metrics. In this study, the authors propose and validate a novel method that is robust to such variations by utilizing shape features. The geometry of interest (GOI) is represented with a flexible zero level set, segmented via well-behaved regularized optimization. The optimization energy drives the zero level set to high image gradient regions, and regularizes it with area and curvature priors. The resulting shape exhibits high consistency even in the presence of intensity or contrast variations. Subsequently, a multiscale nonrigid registration is performed to seek a regular deformation field that minimizes shape discrepancy in the vicinity of GOIs. Results: To establish the working principle, realistic 2D and 3D images were subject to simulated nonrigid motion and synthetic intensity variations, so as to enable quantitative evaluation of registration performance. The proposed method was benchmarked against three alternative registration approaches, specifically, optical flow, B-spline based mutual information, and multimodality demons. When intensity consistency was satisfied, all methods had comparable registration accuracy for the GOIs. When intensities among registration pairs were inconsistent, however, the proposed method yielded pronounced improvement in registration accuracy, with an approximate fivefold reduction in mean absolute error (MAE = 2.25 mm, SD = 0.98 mm), compared to optical flow (MAE = 9.23 mm, SD = 5.36 mm), B-spline based mutual information (MAE = 9.57 mm, SD = 8.74 mm) and mutimodality demons (MAE = 10.07 mm, SD = 4.03 mm). Applying the proposed method on a real MR image sequence also provided qualitatively appealing results, demonstrating good feasibility and applicability of the proposed method. Conclusions: The authors have developed a novel method to estimate the nonrigid motion of GOIs in the presence of spatial intensity and contrast variations, taking advantage of robust shape features. Quantitative analysis and qualitative evaluation demonstrated good promise of the proposed method. Further clinical assessment and validation is being performed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Spatial Signal Detection Using Continuous Shrinkage Priors

Motivated by the problem of detecting changes in two-dimensional X-ray diffraction data, we propose a Bayesian spatial model for sparse signal detection in image data. Our model places considerable mass near zero and has heavy tails to reflect the prior belief that the image signal is zero for most pixels and large for an important subset. We show that the spatial prior places mass on nearby locations simultaneously being zero, and also allows for nearby locations to simultaneously be large signals. The form of the prior also facilitates efficient computing for large images. We conduct a simulation study to evaluate the properties of the proposed prior and show that it outperforms other spatial models. As a result, we apply our method in the analysis of X-ray diffraction data from a two-dimensional area detector to detect changes in the pattern when the material is exposed to an electric field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

X-Ray Computer Methods for Studying the Structural Integrity of Seeds and Their Importance in Modern Seed Science

X-ray computer methods of research (projection microfocus radiography and microtomography), which are used to study the problem of hidden defects of seeds and investigate its impact on sowing quality, have been considered. The description and main characteristics of technical means that were used to obtain digital two-dimensional and three-dimensional (tomographic) X-ray images of seeds have been given and the possible ways of their quantitative computer processing and analysis have been discussed. Conclusions about the abilities of the methods of projection microfocus radiography and microtomography to study the features of the internal structures of a seed that are related to the violation of its integrity have been formulated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

A system for EPID-based real-time treatment delivery verification during dynamic IMRT treatment

Purpose: To design and develop a real-time electronic portal imaging device (EPID)-based delivery verification system for dynamic intensity modulated radiation therapy (IMRT) which enables detection of gross treatment delivery errors before delivery of substantial radiation to the patient.Methods: The system utilizes a comprehensive physics-based model to generate a series of predicted transit EPID image frames as a reference dataset and compares these to measured EPID frames acquired during treatment. The two datasets are using MLC aperture comparison and cumulative signal checking techniques. The system operation in real-time was simulated offline using previously acquired images for 19 IMRT patient deliveries with both frame-by-frame comparison and cumulative frame comparison. Simulated error case studies were used to demonstrate the system sensitivity and performance.Results: The accuracy of the synchronization method was shown to agree within two control points which corresponds to approximately ∼1% of the total MU to be delivered for dynamic IMRT. The system achieved mean real-time gamma results for frame-by-frame analysis of 86.6% and 89.0% for 3%, 3 mm and 4%, 4 mm criteria, respectively, and 97.9% and 98.6% for cumulative gamma analysis. The system can detect a 10% MU error using 3%, 3 mm criteria within approximately 10 s. The EPID-based real-time delivery verification system successfully detected simulated gross errors introduced into patient plan deliveries in near real-time (within 0.1 s).Conclusions: A real-time radiation delivery verification system for dynamic IMRT has been demonstrated that is designed to prevent major mistreatments in modern radiation therapy.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-G-IeP3-09: Investigating the Interplay of Antiscatter Grids with Modern Detectors and Image Processing in Digital Radiography

Purpose: To use phantom and simulation experiments to relate technique factors, patient size and antiscatter grid use to image quality in portable digital radiography (DR), in light of advancements in detector design and image processing. Methods: Image contrast-to-noise ratio (CNR) on a portable DR system (MobileDaRt Evolution, Shimadzu) was measured by imaging four aluminum inserts of varying thickness, superimposed on a Lucite slab phantom using a pediatric abdominal protocol. Three thicknesses of Lucite were used: 6.1cm, 12cm, and 18.2cm, with both 55 and 65 kVp beams. The mAs was set so that detector entrance exposure (DEE) was matched between kVp values. Each technique and phantom was used with and without an antiscatter grid (focused linear grid embedded in aluminum with an 8:1 ratio). The CNR-improvement-factor was then used to determine the thickness- and technique-dependent appropriateness of grid use. Finally, the same experiment was performed via Monte Carlo simulation, integrating incident energy fluence at each detector pixel, so that effects of detector design and image processing could be isolated from physical factors upstream of the detector. Results: The physical phantom experiment demonstrated a clear improvement for the lower tube voltage (55kVp), along with substantial CNR benefits with grid use for 12–18cm phantoms. Neither trend was evident with Monte Carlo, suggesting that suboptimal quantum-detection-efficiency and automated grid-removal could explain trends in kVp and grid use, respectively. Conclusion: Physical experiments demonstrate marked improvement in CNR when using a grid for phantoms of 12 and 18cm Lucite thickness (above ∼10cm soft-tissue equivalent). This benefit is likely due to image processing, as this result was not seen with Monte Carlo. The impact of image processing on image resolution should also be investigated, and the CNR benefit of low kVp and grid use should be weighed against the increased exposure time necessary to achieve adequate DEE.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

TU-EF-204-07: Add Tube Current Modulation to a Low Dose Simulation Tool for CT Systems

Purpose: We extended the capabilities of a low dose simulation tool to model Tube-Current Modulation (TCM). TCM is widely used in clinical practice to reduce radiation dose in CT scans. We expect the tool to be valuable for various clinical applications (e.g., optimize protocols, compare reconstruction techniques and evaluate TCM methods). Methods: The tube current is input as a function of z location, instead of a fixed value. Starting from the line integrals of a scan, a new Poisson noise realization at a lower dose is generated for each view. To validate the new functionality, we compared simulated scans with real scans in image space. Results: First we assessed noise in the difference between the low-dose simulations and the original high-dose scan. When the simulated tube current is a step function of z location, the noise at each segment matches the noise of 3 separate constant-tube-current-simulations. Secondly, with a phantom that forces TCM, we compared a low-dose simulation with an equivalent real low-dose scan. The mean CT number of the simulated scan and the real low-dose scan were 137.7±0.6 and 137.8±0.5 respectively. Furthermore, with 240 ROIs, the noise of the simulated scan and the real low-dose scan were 24.03±0.45 and 23.99±0.43 respectively, and they were not statistically different (2-sample t-test, p-value=0.28). The facts that the noise reflected the trend of the TCM curve, and that the absolute noise measurements were not statistically different validated the TCM function. Conclusion: We successfully added tube-current modulation functionality in an existing low dose simulation tool. We demonstrated that the noise reflected an input tube-current modulation curve. In addition, we verified that the noise and mean CT number of our simulation agreed with a real low dose scan. The authors are all employees of Philips. Yijun Ding is also supported by NIBIB P41EB002035 and NIBIB R01EB000803.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Large-eddy Simulations of Spray Variability Effects on Flow Variability in a Direct-injection Spark-ignition Engine Under Non-combusting Operating Conditions

Large-eddy Simulations (LES) have been carried out to investigate spray variability and its effect on cycle-to-cycle flow variability in a direct-injection spark-ignition (DISI) engine under non-reacting conditions. Initial simulations were performed of an injector in a constant volume spray chamber to validate the simulation spray set-up. Comparisons showed good agreement in global spray measures such as the penetration. Local mixing data and shot-to-shot variability were also compared using Rayleigh-scattering images and probability contours. The simulations were found to reasonably match the local mixing data and shot-to-shot variability using a random-seed perturbation methodology. After validation, the same spray set-up with only minor changes was used to simulate the same injector in an optically accessible DISI engine. Particle Image Velocimetry (PIV) measurements were used to quantify the flow velocity in a horizontal plane intersecting the spark plug gap. The engine was operated in a skip-fired operating mode and comparisons focused on cycles that included fuel injection, but no spark event and therefore no combustion. 105 total LES engine cycles were simulated using a parallel cycle simulation approach and 3 different perturbation methods in an attempt to isolate the effects of shot-to-shot spray variability and the initial turbulent flow field as well as their interaction effects on overall engine CCVs. The experimental mean and standard deviations were reasonably well matched by the simulations, though quantitative comparisons near the injection event during the intake stroke were difficult due to the high uncertainty in the PIV measurements at these crank angles. The 3 simulation perturbation methods resulted in very similar results, though further analysis found the current parallel cycle approach may be limiting the ability of the simulations to isolate the spray and flow effects.

Cycle-to-cycle Variability↗
DOE OSTI2014

Multi-images deconvolution improves signal-to-noise ratio on gated stimulated emission depletion microscopy

Time-gated detection, namely, only collecting the fluorescence photons after a time-delay from the excitation events, reduces complexity, cost, and illumination intensity of a stimulated emission depletion (STED) microscope. In the gated continuous-wave- (CW-) STED implementation, the spatial resolution improves with increased time-delay, but the signal-to-noise ratio (SNR) reduces. Thus, in sub-optimal conditions, such as a low photon-budget regime, the SNR reduction can cancel-out the expected gain in resolution. Here, we propose a method which does not discard photons, but instead collects all the photons in different time-gates and recombines them through a multi-image deconvolution. Our results, obtained on simulated and experimental data, show that the SNR of the restored image improves relative to the gated image, thereby improving the effective resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

SU-C-BRB-06: Utilizing 3D Scanner and Printer for Dummy Eye-Shield: Artifact-Free CT Images of Tungsten Eye-Shield for Accurate Dose Calculation

Purpose: To evaluate the effect of a tungsten eye-shield on the dose distribution of a patient. Methods: A 3D scanner was used to extract the dimension and shape of a tungsten eye-shield in the STL format. Scanned data was transferred into a 3D printer. A dummy eye shield was then produced using bio-resin (3D systems, VisiJet M3 Proplast). For a patient with mucinous carcinoma, the planning CT was obtained with the dummy eye-shield placed on the patient’s right eye. Field shaping of 6 MeV was performed using a patient-specific cerrobend block on the 15 x 15 cm{sup 2} applicator. The gantry angle was 330° to cover the planning target volume near by the lens. EGS4/BEAMnrc was commissioned from our measurement data from a Varian 21EX. For the CT-based dose calculation using EGS4/DOSXYZnrc, the CT images were converted to a phantom file through the ctcreate program. The phantom file had the same resolution as the planning CT images. By assigning the CT numbers of the dummy eye-shield region to 17000, the real dose distributions below the tungsten eye-shield were calculated in EGS4/DOSXYZnrc. In the TPS, the CT number of the dummy eye-shield region was assigned to the maximum allowable CT number (3000). Results: As compared to the maximum dose, the MC dose on the right lens or below the eye shield area was less than 2%, while the corresponding RTP calculated dose was an unrealistic value of approximately 50%. Conclusion: Utilizing a 3D scanner and a 3D printer, a dummy eye-shield for electron treatment can be easily produced. The artifact-free CT images were successfully incorporated into the CT-based Monte Carlo simulations. The developed method was useful in predicting the realistic dose distributions around the lens blocked with the tungsten shield.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Intrinsic anion diffusivity in lead halide perovskites is facilitated by a soft lattice

Significance Understanding and controlling the ion migration in a solid-state semiconductor is essential for device performance in modern photonics, electronics, and optoelectronics. Direct microstructural observation and atomic-scale mechanism of the intrinsic lattice diffusion are still highly challenging. Here, we report the direct visualization of halide anion interdiffusion in CsPbCl 3 –CsPbBr 3 single crystalline nanowire heterojunctions via nanoscale imaging, allowing for the direct measuring of intrinsic lattice diffusivities. The intrinsic halide diffusivities were found to be several orders of magnitudes lower than those reported in polycrystalline thin films. Together with multiscale modeling, we further demonstrate how anionic diffusion in lead halides is determined by low barriers to vacancy hopping and facilitated by the soft perovskite lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SU-E-I-36: A KWIC and Dirty Look at Dose Savings and Perfusion Metrics in Simulated CT Neuro Perfusion Exams

Purpose: CT neuro perfusion scans are one of the highest dose exams. Methods to reduce dose include decreasing the number of projections acquired per gantry rotation, however conventional reconstruction of such scans leads to sampling artifacts. In this study we investigated a projection view-sharing reconstruction algorithm used in dynamic MRI – “K-space Weighted Image Contrast” (KWIC) – applied to simulated perfusion exams and evaluated dose savings and impacts on perfusion metrics. Methods: A FORBILD head phantom containing simulated time-varying objects was developed and a set of parallel-beam CT projection data was created. The simulated scans were 60 seconds long, 1152 projections per turn, with a rotation time of one second. No noise was simulated. 5mm, 10mm, and 50mm objects were modeled in the brain. A baseline, “full dose” simulation used all projections and reduced dose cases were simulated by downsampling the number of projections per turn from 1152 to 576 (50% dose), 288 (25% dose), and 144 (12.5% dose). KWIC was further evaluated at 72 projections per rotation (6.25%). One image per second was reconstructed using filtered backprojection (FBP) and KWIC. KWIC reconstructions utilized view cores of 36, 72, 144, and 288 views and 16, 8, 4, and 2 subapertures respectively. From the reconstructed images, time-to-peak (TTP), cerebral blood flow (CBF) and the FWHM of the perfusion curve were calculated and compared against reference values from the full-dose FBP data. Results: TTP, CBF, and the FWHM were unaffected by dose reduction (to 12.5%) and reconstruction method, however image quality was improved when using KWIC. Conclusion: This pilot study suggests that KWIC preserves image quality and perfusion metrics when under-sampling projections and that the unique contrast weighting of KWIC could provided substantial dose-savings for perfusion CT scans. Evaluation of KWIC in clinical CT data will be performed in the near future. R01 EB014922, NCI Grant U01 CA181156 (Quantitative Imaging Network), and Tobacco Related Disease Research Project grant 22RT-0131.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-I-80: Quantification of Respiratory and Cardiac Motion Effect in SPECT Acquisitions Using Anthropomorphic Models: A Monte Carlo Simulation Study

Purpose: The purpose of the present study was to quantify, evaluate the impact of cardiac and respiratory motion on clinical nuclear imaging protocols. Common SPECT and scintigraphic scans are studied using Monte Carlo (MC) simulations, comparing the resulted images with and without motion. Methods: Realistic simulations were executed using the GATE toolkit and the XCAT anthropomorphic phantom as a reference model for human anatomy. Three different radiopharmaceuticals based on 99mTc were studied, namely 99mTc-MDP, 99mTc—N—DBODC and 99mTc—DTPA-aerosol for bone, myocardium and lung scanning respectively. The resolution of the phantom was set to 3.5 mm{sup 3}. The impact of the motion on spatial resolution was quantified using a sphere with 3.5 mm diameter and 10 separate time frames, in the ECAM modeled SPECT scanner. Finally, respiratory motion impact on resolution and imaging of lung lesions was investigated. The MLEM algorithm was used for data reconstruction, while the literature derived biodistributions of the pharmaceuticals were used as activity maps in the simulations. Results: FWHM was extracted for a static and a moving sphere which was ∼23 cm away from the entrance of the SPECT head. The difference in the FWHM was 20% between the two simulations. Profiles in thorax were compared in the case of bone scintigraphy, showing displacement and blurring of the bones when respiratory motion was inserted in the simulation. Large discrepancies were noticed in the case of myocardium imaging when cardiac motion was incorporated during the SPECT acquisition. Finally the borders of the lungs are blurred when respiratory motion is included resulting to a dislocation of ∼2.5 cm. Conclusion: As we move to individualized imaging and therapy procedures, quantitative and qualitative imaging is of high importance in nuclear diagnosis. MC simulations combined with anthropomorphic digital phantoms can provide an accurate tool for applications like motion correction techniques’ optimization. This research has been co-funded by the European Union (European Social Fund) and Greek national resources under the framework of the ‘Archimedes III: Funding of Research Groups in TEI of Athens’ project of the ‘Education & Lifelong Learning’ Operational Programme.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Experimental and theoretical insights into the effects of pH on catalysis of bond-cleavage by the lignin peroxidase isozyme H8 from Phanerochaete chrysosporium

Abstract Background Lignin peroxidases catalyze a variety of reactions, resulting in cleavage of both β-O-4′ ether bonds and C–C bonds in lignin, both of which are essential for depolymerizing lignin into fragments amendable to biological or chemical upgrading to valuable products. Studies of the specificity of lignin peroxidases to catalyze these various reactions and the role reaction conditions such as pH play have been limited by the lack of assays that allow quantification of specific bond-breaking events. The subsequent theoretical understanding of the underlying mechanisms by which pH modulates the activity of lignin peroxidases remains nascent. Here, we report on combined experimental and theoretical studies of the effect of pH on the enzyme-catalyzed cleavage of β-O-4′ ether bonds and of C–C bonds by a lignin peroxidase isozyme H8 from Phanerochaete chrysosporium and an acid stabilized variant of the same enzyme. Results Using a nanostructure initiator mass spectrometry assay that provides quantification of bond breaking in a phenolic model lignin dimer we found that catalysis of degradation of the dimer to products by an acid-stabilized variant of lignin peroxidase isozyme H8 increased from 38.4% at pH 5 to 92.5% at pH 2.6. At pH 2.6, the observed product distribution resulted from 65.5% β-O-4′ ether bond cleavage, 27.0% C α -C 1 carbon bond cleavage, and 3.6% C α -oxidation as by-product. Using ab initio molecular dynamic simulations and climbing-image Nudge Elastic Band based transition state searches, we suggest the effect of lower pH is via protonation of aliphatic hydroxyl groups under which extremely acidic conditions resulted in lower energetic barriers for bond-cleavages, particularly β-O-4′ bonds. Conclusion These coupled experimental results and theoretical explanations suggest pH is a key driving force for selective and efficient lignin peroxidase isozyme H8 catalyzed depolymerization of the phenolic lignin dimer and further suggest that engineering of lignin peroxidase isozyme H8 and other enzymes involved in lignin depolymerization should include targeting stability at low pH.

09 BIOMASS FUELS↗