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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Gamma electron vertex imaging and application to beam range verification in proton therapy

Purpose: This paper describes a new gamma-ray imaging method, ''gamma electron vertex imaging (GEVI)'', which can be used for precise beam range verification in proton therapy. Methods: In GEVI imaging, the high-energy gammas from a source or nuclear interactions are first converted, by Compton scattering, to electrons, which subsequently are traced by hodoscopes to determine the location of the gamma source or the vertices of the nuclear interactions. The performance of GEVI imaging for use in-beam range verification was evaluated by Monte Carlo simulations employing geant4 equipped with the QGSP{sub B}IC{sub H}P physics package. Results: Our simulation results show that GEVI imaging can determine the proton beam range very accurately, within 2-3 mm of error, even without any sophisticated analysis. The results were obtained under simplified conditions of monoenergetic pencil beams stopped in a homogeneous phantom and on the basis of the obtained results it is expected to achieve submillimeter accuracy in proton beam range measurement. Conclusions: If future experimental work confirms the simulated results presented in this paper, the use of GEVI imaging is expected to have a great potential in increasing the accuracy of proton beam range verification in a patient, resulting in significant improvement of treatment effectiveness by enabling tight conformation of radiation dose to the tumor volume and patient safety.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Verification of proton range, position, and intensity in IMPT with a 3D liquid scintillator detector system

Purpose: Intensity-modulated proton therapy (IMPT) using spot scanned proton beams relies on the delivery of a large number of beamlets to shape the dose distribution in a highly conformal manner. The authors have developed a 3D system based on liquid scintillator to measure the spatial location, intensity, and depth of penetration (energy) of the proton beamlets in near real-time. Methods: The detector system consists of a 20 x 20 x 20 cc liquid scintillator (LS) material in a light tight enclosure connected to a CCD camera. This camera has a field of view of 25.7 by 19.3 cm and a pixel size of 0.4 mm. While the LS is irradiated, the camera continuously acquires images of the light distribution produced inside the LS. Irradiations were made with proton pencil beams produced with a spot-scanning nozzle. Pencil beams with nominal ranges in water between 9.5 and 17.6 cm were scanned to irradiate an area of 10 x 10 cm square on the surface of the LS phantom. Image frames were acquired at 50 ms per frame. Results: The signal to noise ratio of a typical Bragg peak was about 170. Proton range measured from the light distribution produced in the LS was accurate to within 0.3 mm on average. The largest deviation seen between the nominal and measured range was 0.6 mm. Lateral position of the measured pencil beam was accurate to within 0.4 mm on average. The largest deviation seen between the nominal and measured lateral position was 0.8 mm; however, the accuracy of this measurement could be improved by correcting light scattering artifacts. Intensity of single proton spots were measured with precision ranging from 3 % for the smallest spot intensity (0.005 MU) to 0.5 % for the largest spot (0.04 MU). Conclusions: Our LS detector system has been shown to be capable of fast, submillimeter spatial localization of proton spots delivered in a 3D volume. This system could be used for beam range, intensity and position verification in IMPT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Microionization chamber air-kerma calibration coefficients as a function of photon energy for x-ray spectra in the range of 20-250 kVp relative to {sup 60}Co

Purpose: To investigate the applicability of a wide range of microionization chambers for reference dosimetry measurements in low- and medium-energy x-ray beams. Methods: Measurements were performed with six cylindrical microchamber models, as well as one scanning chamber and two Farmer-type chambers for comparison purposes. Air-kerma calibration coefficients were determined at the University of Wisconsin Accredited Dosimetry Calibration Laboratory for each chamber for a range of low- and medium-energy x-ray beams (20-250 kVp), with effective energies ranging from 11.5 keV to 145 keV, and a {sup 60}Co beam. A low-Z proof-of-concept microchamber was developed and calibrated with and without a high-Z silver epoxy on the collecting electrode. Results: All chambers composed of low-Z materials (Z{<=} 13), including the Farmer-type chambers, the scanning chamber, and the PTW TN31014 and the proof-of-concept microchambers, exhibited air-kerma calibration coefficients with little dependence on the quality of the beam. These chambers typically exhibited variations in calibration coefficients of less than 3% with the beam quality, for medium energy beams. However, variations in air-kerma calibration coefficients of greater than 50% were measured over the range of medium-energy x-ray beams for each of the microchambers containing high-Z collecting electrodes (Z > 13). For these high-Z chambers, which include the Exradin A14SL and A16 chambers, the PTW TN31006 chamber, the IBA CC01 chamber, and the proof-of-concept chamber containing silver, the average variation in air-kerma calibration coefficients between any two calibration beams was nearly 25% over the entire range of beam qualities investigated. Conclusions: Due to the strong energy dependence observed with microchambers containing high-Z components, these chambers may not be suitable dosimeters for kilovoltage x-ray applications, as they do not meet the TG-61 requirements. It is recommended that only microchambers containing low-Z materials (Z{<=} 13) be considered for air-kerma calibrations for reference dosimetry in low- and medium-energy x-ray beams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Influence of nuclear interactions in polyethylene range compensators for carbon-ion radiotherapy

Purpose: A recent study revealed that polyethylene (PE) would cause extra carbon-ion attenuation per range shift by 0.45%/cm due to compositional differences in nuclear interactions. The present study aims to assess the influence of PE range compensators on tumor dose in carbon-ion radiotherapy. Methods: Carbon-ion radiation was modeled to be composed of primary carbon ions and secondary particles, for each of which the dose and the relative biological effectiveness (RBE) were estimated at a tumor depth in the middle of spread-out Bragg peak. Assuming exponential behavior for attenuation and yield of these components with depth, the PE effect on dose was calculated for clinical carbon-ion beams and was partly tested by experiment. The two-component model was integrated into a treatment-planning system and the PE effect was estimated in two clinical cases. Results: The attenuation per range shift by PE was 0.1%–0.3%/cm in dose and 0.2%–0.4%/cm in RBE-weighted dose, depending on energy and range-modulation width. This translates into reduction of RBE-weighted dose by up to 3% in extreme cases. In the treatment-planning study, however, the effect on RBE-weighted dose to tumor was typically within 1% reduction. Conclusions: The extra attenuation of primary carbon ions in PE was partly compensated by increased secondary particles for tumor dose. In practical situations, the PE range compensators would normally cause only marginal errors as compared to intrinsic uncertainties in treatment planning, patient setup, beam delivery, and clinical response.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

SU-E-J-125: Classification of CBCT Noises in Terms of Their Contribution to Proton Range Uncertainty

Purpose: This study assesses the potential use of CBCT images in adaptive protontherapy by estimating the contribution of the main sources of noise and calibration errors to the proton range uncertainty. Methods: Measurements intended to highlight each particular source have been achieved by adapting either the testbench configuration, e.g. use of filtration, fan-beam collimation, beam stop arrays, phantoms and detector reset light, or the sequence of correction algorithms including water precorrection. Additional Monte-Carlo simulations have been performed to complement these measurements, especially for the beam hardening and the scatter cases. Simulations of proton beams penetration through the resulting images have then been carried out to quantify the range change due to these effects. The particular case of a brain irradiation is considered mainly because of the multiple effects that the skull bones have on the internal soft tissues. Results: On top of the range error sources is the undercorrection of scatter. Its influence has been analyzed from a comparison of fan-beam and full axial FOV acquisitions. In this case, large range errors of about 12 mm can be reached if the assumption is made that the scatter has only a constant contribution over the projection images. Even the detector lag, which a priori induces a much smaller effect, has been shown to contribute for up to 2 mm to the overall error if its correction only aims at reducing the skin artefact. This last result can partially be understood by the larger interface between tissues and bones inside the skull. Conclusion: This study has set the basis of a more systematical analysis of the effect CBCT noise on range uncertainties based on a combination of measurements, simulations and theoretical results. With our method, even more subtle effects such as the cone-beam artifact or the detector lag can be assessed. SBR and JOR are financed by iMagX, a public-private partnership between the region Wallone of Belgium and IBA under convention #1217662.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

SU-E-CAMPUS-J-06: The Impact of CT-Scan Energy On Range Uncertainty in Proton Therapy Planning

Purpose: To investigate the impact of tube potential (kVp) on the CTnumber (HU) to proton stopping power ratio (PSPR) conversion table; the range uncertainty and the dosimetric change introduced by a mismatch in kVp between the CT and the HU to PSPR table used to calculate dose are analyzed. Methods: A CIRS CT-ED phantom was scanned with a Philips Brilliance 64-slice scanner under 90kVp and 120kVp tube potentials. Two HU to PSPR curves were then created. Using Eclipse (Varian) a treatment plan was created for a single beam in a water phantom (HU=0) passing through a wedge-shaped heterogeneity (HU=1488). The dose was recalculated by changing only the HU to PSPR table used in the dose calculation. The change in range (the distal 90% isodose line) relative to a distal structure was recorded as a function of heterogeneity thickness in the beam. To show the dosimetric impact of a mismatch in kVp between the CT and the HU to PSPR table, we repeated this procedure using a clinical plan comparing DVH data. Results: The HU to PSPR tables diverge for low-density bone and higher density structures. In the phantom plan, the divergence of the tables results in a change in range of ~1mm per cm of bone in the beam path for the HU used. For the clinical plan, a mismatch in kVp showed a 28% increase in mean dose to the brainstem along with a 10% increase in maximum dose to the brainstem center. Conclusion: A mismatch in kVp between the CT and the HU to PSPR table can introduce significant uncertainty in the proton beam range. For dense bone, the measured range uncertainty is about 1mm per cm of bone in the beam. CT-scan energy verification should be employed, particularly when high-density media is in the proton beam path.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

TH-C-BRD-05: Reducing Proton Beam Range Uncertainty with Patient-Specific CT HU to RSP Calibrations Based On Single-Detector Proton Radiography

Purpose: Beam range uncertainty in proton treatment comes primarily from converting the patient's X-ray CT (xCT) dataset to relative stopping power (RSP). Current practices use a single curve for this conversion, produced by a stoichiometric calibration based on tissue composition data for average, healthy, adult humans, but not for the individual in question. Proton radiographs produce water-equivalent path length (WEPL) maps, dependent on the RSP of tissues within the specific patient. This work investigates the use of such WEPL maps to optimize patient-specific calibration curves for reducing beam range uncertainty. Methods: The optimization procedure works on the principle of minimizing the difference between the known WEPL map, obtained from a proton radiograph, and a digitally-reconstructed WEPL map (DRWM) through an RSP dataset, by altering the calibration curve that is used to convert the xCT into an RSP dataset. DRWMs were produced with Plastimatch, an in-house developed software, and an optimization procedure was implemented in Matlab. Tests were made on a range of systems including simulated datasets with computed WEPL maps and phantoms (anthropomorphic and real biological tissue) with WEPL maps measured by single detector proton radiography. Results: For the simulated datasets, the optimizer showed excellent results. It was able to either completely eradicate or significantly reduce the root-mean-square-error (RMSE) in the WEPL for the homogeneous phantoms (to zero for individual materials or from 1.5% to 0.2% for the simultaneous optimization of multiple materials). For the heterogeneous phantom the RMSE was reduced from 1.9% to 0.3%. Conclusion: An optimization procedure has been designed to produce patient-specific calibration curves. Test results on a range of systems with different complexities and sizes have been promising for accurate beam range control in patients. This project was funded equally by the Engineering and Physical Sciences Research Council (UK) and Ion Beam Applications (Louvain-La-Neuve, Belgium)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

TH-C-BRD-06: A Novel MRI Based CT Artifact Correction Method for Improving Proton Range Calculation in the Presence of Severe CT Artifacts

Purpose: Severe CT artifacts can impair our ability to accurately calculate proton range thereby resulting in a clinically unacceptable treatment plan. In this work, we investigated a novel CT artifact correction method based on a coregistered MRI and investigated its ability to estimate CT HU and proton range in the presence of severe CT artifacts. Methods: The proposed method corrects corrupted CT data using a coregistered MRI to guide the mapping of CT values from a nearby artifact-free region. First patient MRI and CT images were registered using 3D deformable image registration software based on B-spline and mutual information. The CT slice with severe artifacts was selected as well as a nearby slice free of artifacts (e.g. 1cm away from the artifact). The two sets of paired MRI and CT images at different slice locations were further registered by applying 2D deformable image registration. Based on the artifact free paired MRI and CT images, a comprehensive geospatial analysis was performed to predict the correct CT HU of the CT image with severe artifact. For a proof of concept, a known artifact was introduced that changed the ground truth CT HU value up to 30% and up to 5cm error in proton range. The ability of the proposed method to recover the ground truth was quantified using a selected head and neck case. Results: A significant improvement in image quality was observed visually. Our proof of concept study showed that 90% of area that had 30% errors in CT HU was corrected to 3% of its ground truth value. Furthermore, the maximum proton range error up to 5cm was reduced to 4mm error. Conclusion: MRI based CT artifact correction method can improve CT image quality and proton range calculation for patients with severe CT artifacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Technical Note: On the proton range and nuclear interactions in compounds and mixtures

Purpose: Range and probability of nonelastic nuclear interactions (NNIs) for protons can be found only for a limited number of compounds and mixtures in nuclear data tables, and the proton-related analytical studies are therefore restricted to those materials for which the data are provided in these documents. In this paper, the authors present general solutions for calculating the proton range and probability of NNIs for desired compounds and mixtures. Methods: Benefiting from the Bragg–Kleeman approximation of mass stopping power, the authors derive a concise formula for calculating the proton range in materials with arbitrary number of constituent elements. Additionally, the authors propose another relation for obtaining the probability of undergoing NNIs which is suggested to be additive. Results: The examination of the formula presented shows that the authors’ method can be considered as general solutions for analytical evaluation of the range in compounds and mixtures. The formula proposed for probability of NNIs is valid for almost every compound except for those materials containing H. It is shown that this formula can be modified so that it covers these materials. Conclusions: The authors present a general analytical method for calculating the range and probability of NNIs for protons which are mathematically easy to handle and valid for desired compounds or mixtures composed of an arbitrary number of constituent elements, including materials of interest for proton radiotherapy purposes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

WE-EF-303-07: Imaging of Prompt Gamma Rays Emitted During Delivery of Clinical Proton Beams with a Compton Camera: Feasibility Studies for Range Verification

Purpose: Evaluation of a prototype Compton camera (CC) for imaging prompt gamma rays (PG) emitted during clinical proton beam irradiation for in vivo beam range verification. Methods: We irradiated a water phantom with 114 MeV and 150 MeV proton pencil beams at clinical beam currents ranging from 1 nA up to 5 nA. The CC was placed 15 cm from the beam central axis and PGs from 0.2 MeV up to 6.5 MeV were measured during irradiation. From the measured data, 2-dimensional (2D) PG images were reconstructed. One-dimensional (1D) profiles from the PG images were compared to measured depth dose curves. Results: The CC was able to measure PG emission during delivery of both a single 150 MeV pencil beam and a 5 cm x 5 cm mono-energetic layer of 114 MeV pencil beams. From the 2D images, a strong correlation was seen between the depth of the distal falloff of PG emission and the Bragg peak (BP). 1D profiles extracted from the PG images show that the distal 60% falloff of the PG emission lined up well with the distal 90% of the BP. Shifts as small as 3 mm in the beam range could be detected on both the 2D PG images and 1D profiles with an uncertainty of 1.5 mm. With the current CC prototype, a minimum dose delivery of 400 cGy was required to produce usable PG images. Conclusions: It was possible to measure and image PG emission with our prototype CC during proton beam delivery and to detect shifts in the BP range in the images. Therefore prompt gamma imaging with a CC for the purpose of in vivo range verification is feasible. However, for the studied system improvements in detector efficiency and reconstruction algorithms are necessary to make it clinically viable.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-G-204-02: Utility of a Channelized Hotelling Model Observer Over a Large Range of Angiographic Exposure Levels

Purpose: Mathematical model observers provide a figure of merit that simultaneously considers a test object and the contrast, noise, and spatial resolution properties of an imaging system. The purpose of this work was to investigate the utility of a channelized Hotelling model observer (CHO) to assess system performance over a large range of angiographic exposure conditions. Methods: A 4 mm diameter disk shaped, iodine contrast test object was placed on a 20 cm thick Lucite phantom and 1204 image frames were acquired using fixed x-ray beam quality and for several detector target dose (DTD) values in the range 6 to 240 nGy. The CHO was implemented in the spatial domain utilizing 96 Gabor functions as channels. Detectability index (DI) estimates were calculated using the “resubstitution” and “holdout” methods to train the CHO. Also, DI values calculated using discrete subsets of the data were used to estimate a minimally biased DI as might be expected from an infinitely large dataset. The relationship between DI, independently measured CNR, and changes in results expected assuming a quantum limited detector were assessed over the DTD range. Results: CNR measurements demonstrated that the angiography system is not quantum limited due to relatively increasing contamination from electronic noise that reduces CNR for low DTD. Direct comparison of DI versus CNR indicates that the CHO relatively overestimates DI for low DTD and/or underestimates DI values for high DTD. The relative magnitude of the apparent bias error in the DI values was ∼20% over the 40x DTD range investigated. Conclusion: For the angiography system investigated, the CHO can provide a minimally biased figure of merit if implemented over a restricted exposure range. However, bias leads to overestimates of DI for low exposures. This work emphasizes the need to verify CHO model performance during real-world application.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Luminescence imaging of water during proton-beam irradiation for range estimation

Purpose: Proton therapy has the ability to selectively deliver a dose to the target tumor, so the dose distribution should be accurately measured by a precise and efficient method. The authors found that luminescence was emitted from water during proton irradiation and conjectured that this phenomenon could be used for estimating the dose distribution. Methods: To achieve more accurate dose distribution, the authors set water phantoms on a table with a spot scanning proton therapy system and measured the luminescence images of these phantoms with a high-sensitivity, cooled charge coupled device camera during proton-beam irradiation. The authors imaged the phantoms of pure water, fluorescein solution, and an acrylic block. Results: The luminescence images of water phantoms taken during proton-beam irradiation showed clear Bragg peaks, and the measured proton ranges from the images were almost the same as those obtained with an ionization chamber. Furthermore, the image of the pure-water phantom showed almost the same distribution as the tap-water phantom, indicating that the luminescence image was not related to impurities in the water. The luminescence image of the fluorescein solution had ∼3 times higher intensity than water, with the same proton range as that of water. The luminescence image of the acrylic phantom had a 14.5% shorter proton range than that of water; the proton range in the acrylic phantom generally matched the calculated value. The luminescence images of the tap-water phantom during proton irradiation could be obtained in less than 2 s. Conclusions: Luminescence imaging during proton-beam irradiation is promising as an effective method for range estimation in proton therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-D-BRA-04: Computerized Framework for Marker-Less Localization of Anatomical Feature Points in Range Images Based On Differential Geometry Features for Image-Guided Radiation Therapy

Purpose: To propose a computerized framework for localization of anatomical feature points on the patient surface in infrared-ray based range images by using differential geometry (curvature) features. Methods: The general concept was to reconstruct the patient surface by using a mathematical modeling technique for the computation of differential geometry features that characterize the local shapes of the patient surfaces. A region of interest (ROI) was firstly extracted based on a template matching technique applied on amplitude (grayscale) images. The extracted ROI was preprocessed for reducing temporal and spatial noises by using Kalman and bilateral filters, respectively. Next, a smooth patient surface was reconstructed by using a non-uniform rational basis spline (NURBS) model. Finally, differential geometry features, i.e. the shape index and curvedness features were computed for localizing the anatomical feature points. The proposed framework was trained for optimizing shape index and curvedness thresholds and tested on range images of an anthropomorphic head phantom. The range images were acquired by an infrared ray-based time-of-flight (TOF) camera. The localization accuracy was evaluated by measuring the mean of minimum Euclidean distances (MMED) between reference (ground truth) points and the feature points localized by the proposed framework. The evaluation was performed for points localized on convex regions (e.g. apex of nose) and concave regions (e.g. nasofacial sulcus). Results: The proposed framework has localized anatomical feature points on convex and concave anatomical landmarks with MMEDs of 1.91±0.50 mm and 3.70±0.92 mm, respectively. A statistically significant difference was obtained between the feature points on the convex and concave regions (P<0.001). Conclusion: Our study has shown the feasibility of differential geometry features for localization of anatomical feature points on the patient surface in range images. The proposed framework might be useful for tasks involving feature-based image registration in range-image guided radiation therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-135: A Retrospective Analysis of the Impact of Range Uncertainty in Brain Patients

Purpose: We retrospectively evaluate the dosimetric impact of a 3.5% range uncertainty on CTV coverage and normal organ toxicity for a cohort of brain patients. Methods: Twenty treatment plans involving 20 brain cancer patients treated with Mevions S250 were reviewed. Forty uncertain plans were made by changing the ranges in original plans by ±3.5% while keeping all devices unchanged. Fidelity to the original plans was evaluated with gamma index. Changes in generalized equivalent uniform dose (gEUD) were reported for the following structures: CTV coverage, brainstem, optic chiasm, and optic nerves. Comparisons were made by plotting the relevant endpoints from the uncertain plans as a function of the same endpoints from the original clinical plan. Results: Gamma-index analysis resulted in a 50% pass rate of the uncertain plans using a 90% passing rate and 3%/3mm criterion. A 9.5% decrease in the slope of gEUD plot for the CTV was observed for the 3.5% downward range shift. However, the change in slope did not result in a gEUD change greater than 1.1% for the CTV. The slopes of the gEUD plots for normal structures increased by 3.1% 3.9% 2.4% and 0.2% for the chiasm, brainstem, left optic nerve and right optic nerve respectively. The maximum deviation from the gEUD of the clinical plan for normal structures was: 64% in the chiasm, 31% for the brainstem, and 19% for both optic nerves. Conclusion: A retrospective review shows moderate radiobiological impact of range uncertainty in passively scattered proton therapy with sporadic catastrophe. The linear regression analysis on the statistical data indicates a systematic deviation of gEUD from treatment planning in the light of range uncertainty.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

MO-FG-CAMPUS-JeP1-03: Luminescence Imaging of Water During Proton Beam Irradiation for Range Estimation

Purpose: Since proton therapy has the ability to selectively deliver a dose to a target tumor, the dose distribution should be accurately measured. A precise and efficient method to evaluate the dose distribution is desired. We found that luminescence was emitted from water during proton irradiation and thought this phenomenon could be used for estimating the dose distribution. Methods: For this purpose, we placed water phantoms set on a table with a spot-scanning proton-therapy system, and luminescence images of these phantoms were measured with a high-sensitivity cooled charge coupled device (CCD) camera during proton-beam irradiation. We also conducted the imaging of phantoms of pure-water, fluorescein solution and acrylic block. We made three dimensional images from the projection data. Results: The luminescence images of water phantoms during the proton-beam irradiations showed clear Bragg peaks, and the measured proton ranges from the images were almost the same as those obtained with an ionization chamber. The image of the pure-water phantom also showed almost the same distribution as the tap-water phantom, indicating that the luminescence image was not related to impurities in the water. The luminescence image of fluorescein solution had ∼3 times higher intensity than water, with the same proton range as that of water. The luminescence image of the acrylic phantom had 14.5% shorter proton range than that of water; the proton range in the acrylic phantom was relatively matched with the calculated value. The luminescence images of the tap-water phantom during proton irradiation could be obtained in less than 2 sec. Three dimensional images were successfully obtained which have more quantitative information. Conclusion: Luminescence imaging during proton-beam irradiation has the potential to be a new method for range estimations in proton therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Long-range dispersion-corrected density functional for noncovalent interactions

Noncovalent interactions are important in determining structures and properties of molecular complexes and biological molecules, and for understanding adsorption processes in chemistry and biological science, and are still challenging to conventional density functional theories. In this work, the recently developed Tao-Mo (TM) meta-GGA (generalized gradient approximation) functional is combined with the D3 scheme of long-range van der Waals (vdW) interaction correction and the parameters of damping function are optimized with the S66[Formula: see text]×[Formula: see text]8 set. The resulting TM-D3 method is applied to the medium-sized molecular set S22 and large size molecular complexes set L7 to calculate intramolecular interaction energies. The TM-D3 method produces the best accuracy for the S22 set with a MAE of 0.2 kcal/mol, improving upon the PBE-D3 (MAE[Formula: see text]=[Formula: see text]0.5 kcal/mol), PBE0-D3 (MAE[Formula: see text]=[Formula: see text]0.5 kcal/mol), TPSS-D3 (MAE[Formula: see text]=[Formula: see text]0.4 kcal/mol), M06L (MAE[Formula: see text]=[Formula: see text]0.8 kcal/mol), and SCAN-D3 (MAE[Formula: see text]=[Formula: see text]0.4 kcal/mol) methods. For the large size set L7, the TM-D3 (MAE[Formula: see text]=[Formula: see text]2.1 kcal/mol) also performs better than the PBE-D3 (MAE[Formula: see text]=[Formula: see text]2.6 kcal/mol), SCAN-D3 (2.5 kcal/mol) and M06L (3.0 kcal/mol), but not accurate than the PBE0-D3 (MAE[Formula: see text]=[Formula: see text]0.8 kcal/mol) and TPSS-D3 (MAE[Formula: see text]=[Formula: see text]1.1 kcal/mol). However, overall, the TM-D3 method performs very well with an error of 2.7% of mean binding of the S22 set and an error of 12.6% of the mean binding of the L7 set for the two typical and important medium and large size molecular complex sets. The success of the dispersion-corrected TM functional benefits from the ability of the plain TM functional to capture the short-range vdW interaction or extend the short-range interaction to the middle range, and the right coupling between the TM and the long-range vdW correction D3 scheme, leading to the improved description of noncovalent interactions.

Physics↗
DOE OSTI2023

Offset lock with a 440-GHz range using electro-optic modulation

Offset locking is crucial to many physics experiments. Wide range offset locks are desirable, as they increase the span of usable frequencies in an experiment. Here, we experimentally realize a wide-range offset lock using a beat-note setup combined with electro-optic phase modulation. By using frequency down-conversion of the beat note and locking to sidebands generated by electro-optic modulation, we achieve an offset range of ± 220.1 GHz with offset frequency fluctuations under 0.1 Hz and a phase error variance of 0.017 rad 2 over a 100 kHz bandwidth, greatly widening the range compared to past setups using this method. The relative simplicity of our setup provides a compelling method for locking at offsets in the hundreds of GHz range.

Zhou, Ocean (ORCID:0000000279192636)↗
DOE OSTI2018

Comparing extracting and recirculating residential kitchen range hoods for the use in high energy efficient housing

Residential cooking can be a significant indoor source of odour, pollutants and particulate matter. Conventionally, range hoods expel the air into the ambient. A number of studies have investigated their contaminant capture performance. However, for highly energy efficient houses the installation of extracting range hoods can pose certain challenges, e.g. high ventilation losses, additional thermal bridges and potential air leakage sites. Therefore, the use of recirculation range hoods has become standard for highly energy efficient housing with mechanical ventilation with heat recovery in Central Europe. Open questions remain regarding their capture and filtration efficiency as a function of filter age, especially for particles and odours. But also, the actual energy savings potential when using recirculating instead of extracting devices in a highly energy efficient housing had not been documented yet. This paper addresses these questions with a literature review and an energetic comparison. The review identified a good number of studies which have investigated the capture performance of extracting range hoods with a focus on pollutants resulting from gas combustion and/or the cooking generated particles. These studies show that capture efficiency, in particular for front burner use, can vary drastically for different designs and that particle capture does not necessarily match capture efficiency for gaseous contaminants. No scientific study investigating the performance of recirculating range hoods was found. Tests for consumer magazines as well as surveys indicate notably lower performance compared to extracting hoods. In summary one can say that performance tests are urgently needed to quantify the capture and filter efficiency for particles and (odorous) organic compounds as a function of filter age.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗