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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Predicting Rectal and Bladder Overdose During the Course of Prostate Radiotherapy Using Dose-Volume Data From Initial Treatment Fractions

Purpose: To evaluate whether information from the initial fractions can determine which patients are likely to consistently exceed their planning dose-volume constraints during the course of radiotherapy for prostate cancer. Methods and Materials: Ten patients with high-risk prostate cancer were treated with helical tomotherapy to a dose of 60 Gy in 20 fractions. The prostate, rectum, and bladder were recontoured on their daily megavoltage computed tomography scans and the dose was recalculated. The bladder and rectal volumes (in mL) receiving {>=}100% and {>=}70% of the prescribed dose in each fraction and in the original plans were recorded. A fraction for which the difference between planned and delivered was more than 2 mL was considered a volume failure. Similarly if the difference in the planned and delivered maximum dose (D{sub max}) was {>=}1% for the rectum and bladder, the fraction was considered a dose failure. Each patient's first 3 to 5 fractions were analyzed to determine if they correctly identified those patients who would consistently fail (i.e., {>=}20% of fractions) during the course of their radiotherapy. Results: Six parameters were studied; the rectal volume (RV) and bladder volumes (BV) (in mL) received {>=}100% and {>=}70% of the prescribed dose and maximum dose to 2 mL of the rectum and bladder. This was given by RV{sub 100}, RV{sub 70}, BV{sub 100}, BV{sub 70}, RD{sub max}, and BD{sub max}, respectively. When more than 1 of the first 3 fractions exceed the planning constraint as defined, it accurately predicts consistent failures through the course of the treatment. This method is able to correctly identify the consistent failures about 80% (RV{sub 70}, BV{sub 100}, and RV{sub 100}), 90% (BV{sub 70}), and 100% (RD{sub max} and BD{sub max}) of the times. Conclusions: This study demonstrates the feasibility of a method accurately identifying patients who are likely to consistently exceed the planning constraints during the course of their treatment, using information from the first 3 to 5 fractions.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

The Effect of Dose-Volume Parameters and Interfraction Interval on Cosmetic Outcome and Toxicity After 3-Dimensional Conformal Accelerated Partial Breast Irradiation

Purpose: To evaluate dose-volume parameters and the interfraction interval (IFI) as they relate to cosmetic outcome and normal tissue effects of 3-dimensional conformal radiation therapy (3D-CRT) for accelerated partial breast irradiation (APBI). Methods and Materials: Eighty patients were treated by the use of 3D-CRT to deliver APBI at our institutions from 2003-2010 in strict accordance with the specified dose-volume constraints outlined in the National Surgical Adjuvant Breast and Bowel Project B39/Radiation Therapy Oncology Group 0413 (NSABP-B39/RTOG 0413) protocol. The prescribed dose was 38.5 Gy in 10 fractions delivered twice daily. Patients underwent follow-up with assessment for recurrence, late toxicity, and overall cosmetic outcome. Tests for association between toxicity endpoints and dosimetric parameters were performed with the chi-square test. Univariate logistic regression was used to evaluate the association of interfraction interval (IFI) with these outcomes. Results: At a median follow-up time of 32 months, grade 2-4 and grade 3-4 subcutaneous fibrosis occurred in 31% and 7.5% of patients, respectively. Subcutaneous fibrosis improved in 5 patients (6%) with extended follow-up. Fat necrosis developed in 11% of women, and cosmetic outcome was fair/poor in 19%. The relative volume of breast tissue receiving 5%, 20%, 50%, 80%, and 100% (V5-V100) of the prescribed dose was associated with risk of subcutaneous fibrosis, and the volume receiving 50%, 80%, and 100% (V50-V100) was associated with fair/poor cosmesis. The mean IFI was 6.9 hours, and the minimum IFI was 6.2 hours. The mean and minimum IFI values were not significantly associated with late toxicity. Conclusions: The incidence of moderate to severe late toxicity, particularly subcutaneous fibrosis and fat necrosis and resulting fair/poor cosmesis, remains high with continued follow-up. These toxicity endpoints are associated with several dose-volume parameters. Minimum and mean IFI values were not associated with late toxicity.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

The Influence of Prostate Volume on Outcome After High-Dose-Rate Brachytherapy Alone for Localized Prostate Cancer

Objective: To determine whether late genitourinary toxicity, biochemical control of prostate cancer, and dosimetric parameters in patients with large prostate glands is different from those variables in men with smaller glands after treatment with high-dose-rate brachytherapy alone (HDR-BT). Methods: From November 2003 to July 2009, 164 patients with locally advanced prostate carcinoma were sequentially enrolled and treated with 34 or 36 Gy in 4 fractions and 31.5 Gy in 3 fractions of {sup 192}Ir HDR-BT alone. The median follow-up time was 71 months. Gland size was not considered in the selection criteria for this study. Estimates of freedom from biochemical relapse (FFbR) and late morbidity, stratified by median clinical target volume (CTV), were obtained, and differences were compared. Results: The median CTV volume was 60 cc (range, 15-208 cc). Dose–volume parameters D90 and V100 (ie, minimum dose to 90% of the prostate volume and volume receiving 100% of the prescribed isodose) achieved in patients with glands ≥60 cc were not significantly different from those with glands <60 cc (P≥.2). Nonetheless, biochemical control in patients with larger CTV was significantly higher (91% vs 78% at 6 years; P=.004). In univariate and multivariate analysis, CTV was a significant predictor for risk of biochemical relapse. This was not at the expense of an increase in either moderate (P=.6) or severe (P=.3) late genitourinary toxicity. The use of hormonal therapy was 17% lower in the large gland group (P=.01). Conclusions: Prostate gland size does not affect dosimetric parameters in HDR-BT assessed by D90 and V100. In patients with larger glands, a significantly higher biochemical control of disease was observed, with no difference in late toxicity. This improvement cannot be attributed to differences in dosimetry. Gland size should not be considered in the selection of patients for HDR-BT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Determination of Internal Target Volume for Radiation Treatment Planning of Esophageal Cancer by Using 4-Dimensional Computed Tomography (4DCT)

Purpose: To determine an efficient strategy for the generation of the internal target volume (ITV) for radiation treatment planning for esophageal cancer using 4-dimensional computed tomography (4DCT). Methods and Materials: 4DCT sets acquired for 20 patients with esophageal carcinoma were analyzed. Each of the 4DCT sets was binned into 10 respiratory phases. For each patient, the gross tumor volume (GTV) was delineated on the 4DCT set at each phase. Various strategies to derive ITV were explored, including the volume from the maximum intensity projection (MIP; ITV{sub M}IP), unions of the GTVs from selected multiple phases ITV2 (0% and 50% phases), ITV3 (ITV2 plus 80%), and ITV4 (ITV3 plus 60%), as well as the volumes expanded from ITV2 and ITV3 with a uniform margin. These ITVs were compared to ITV10 (the union of the GTVs for all 10 phases) and the differences were measured with the overlap ratio (OR) and relative volume ratio (RVR) relative to ITV10 (ITVx/ITV10). Results: For all patients studied, the average GTV from a single phase was 84.9% of ITV10. The average ORs were 91.2%, 91.3%, 94.5%, and 96.4% for ITV{sub M}IP, ITV2, ITV3, and ITV4, respectively. Low ORs were associated with irregular breathing patterns. ITV3s plus 1 mm uniform margins (ITV3+1) led to an average OR of 98.1% and an average RVR of 106.4%. Conclusions: The ITV generated directly from MIP underestimates the range of the respiration motion for esophageal cancer. The ITV generated from 3 phases (ITV3) may be used for regular breathers, whereas the ITV generated from 4 phases (ITV4) or ITV3 plus a 1-mm uniform margin may be applied for irregular breathers.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Retrospective Reconstructions of Active Bone Marrow Dose-Volume Histograms

Purpose: To present a method for calculating dose-volume histograms (DVH's) to the active bone marrow (ABM) of patients who had undergone radiation therapy (RT) and subsequently developed leukemia. Methods and Materials: The study focuses on 15 patients treated between 1961 and 1996. Whole-body RT planning computed tomographic (CT) data were not available. We therefore generated representative whole-body CTs similar to patient anatomy. In addition, we developed a method enabling us to obtain information on the density distribution of ABM all over the skeleton. Dose could then be calculated in a series of points distributed all over the skeleton in such a way that their local density reflected age-specific data for ABM distribution. Dose to particular regions and dose-volume histograms of the entire ABM were estimated for all patients. Results: Depending on patient age, the total number of dose calculation points generated ranged from 1,190,970 to 4,108,524. The average dose to ABM ranged from 0.3 to 16.4 Gy. Dose-volume histograms analysis showed that the median doses (D{sub 50%}) ranged from 0.06 to 12.8 Gy. We also evaluated the inhomogeneity of individual patient ABM dose distribution according to clinical situation. It was evident that the coefficient of variation of the dose for the whole ABM ranged from 1.0 to 5.7, which means that the standard deviation could be more than 5 times higher than the mean. Conclusions: For patients with available long-term follow-up data, our method provides reconstruction of dose-volume data comparable to detailed dose calculations, which have become standard in modern CT-based 3-dimensional RT planning. Our strategy of using dose-volume histograms offers new perspectives to retrospective epidemiological studies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

More Accurate Definition of Clinical Target Volume Based on the Measurement of Microscopic Extensions of the Primary Tumor Toward the Uterus Body in International Federation of Gynecology and Obstetrics Ib-IIa Squamous Cell Carcinoma of the Cervix

Purpose: To more accurately define clinical target volume for cervical cancer radiation treatment planning by evaluating tumor microscopic extension toward the uterus body (METU) in International Federation of Gynecology and Obstetrics stage Ib-IIa squamous cell carcinoma of the cervix (SCCC). Patients and Methods: In this multicenter study, surgical resection specimens from 318 cases of stage Ib-IIa SCCC that underwent radical hysterectomy were included. Patients who had undergone preoperative chemotherapy, radiation, or both were excluded from this study. Microscopic extension of primary tumor toward the uterus body was measured. The association between other pathologic factors and METU was analyzed. Results: Microscopic extension toward the uterus body was not common, with only 12.3% of patients (39 of 318) demonstrating METU. The mean (±SD) distance of METU was 0.32 ± 1.079 mm (range, 0-10 mm). Lymphovascular space invasion was associated with METU distance and occurrence rate. A margin of 5 mm added to gross tumor would adequately cover 99.4% and 99% of the METU in the whole group and in patients with lymphovascular space invasion, respectively. Conclusion: According to our analysis of 318 SCCC specimens for METU, using a 5-mm gross tumor volume to clinical target volume margin in the direction of the uterus should be adequate for International Federation of Gynecology and Obstetrics stage Ib-IIa SCCC. Considering the discrepancy between imaging and pathologic methods in determining gross tumor volume extent, we recommend a safer 10-mm margin in the uterine direction as the standard for clinical practice when using MRI for contouring tumor volume.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Defining the “Hostile Pelvis” for Intensity Modulated Radiation Therapy: The Impact of Anatomic Variations in Pelvic Dimensions on Dose Delivered to Target Volumes and Organs at Risk in Patients With High-Risk Prostate Cancer Treated With Whole Pelvic Radiation Therapy

Purpose: The aim of this study was to evaluate the impact of variations in pelvic dimensions on the dose delivered to the target volumes and the organs at risk (OARs) in patients with high-risk prostate cancer (PCa) to be treated with whole pelvic radiation therapy (WPRT) in an attempt to define the hostile pelvis in terms of intensity modulated radiation therapy (IMRT). Methods and Materials: In 45 men with high-risk PCa to be treated with WPRT, the target volumes and the OARs were delineated, the dose constraints for the OARs were defined, and treatment plans were generated according to the Radiation Therapy Oncology Group 0924 protocol. Six dimensions to reflect the depth, width, and height of the bony pelvis were measured, and 2 indexes were calculated from the planning computed tomographic scans. The minimum dose (D{sub min}), maximum dose (D{sub max}), and mean dose (D{sub mean}) for the target volumes and OARs and the partial volumes of each of these structures receiving a specified dose (V{sub D}) were calculated from the dose-volume histograms (DVHs). The data from the DVHs were correlated with the pelvic dimensions and indexes. Results: According to an overall hostility score (OHS) calculation, 25 patients were grouped as having a hospitable pelvis and 20 as having a hostile pelvis. Regarding the OHS grouping, the DVHs for the bladder, bowel bag, left femoral head, and right femoral head differed in favor of the hospitable pelvis group, and the DVHs for the rectum differed for a range of lower doses in favor of the hospitable pelvis group. Conclusions: Pelvimetry might be used as a guide to define the challenging anatomy or the hostile pelvis in terms of treatment planning for IMRT in patients with high-risk PCa to be treated with WPRT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

An unstructured-mesh finite-volume MPDATA for compressible atmospheric dynamics

An advancement of the unstructured-mesh finite-volume MPDATA (Multidimensional Positive Definite Advection Transport Algorithm) is presented that formulates the error-compensative pseudo-velocity of the scheme to rely only on face-normal advective fluxes to the dual cells, in contrast to the full vector employed in previous implementations. This is essentially achieved by expressing the temporal truncation error underlying the pseudo-velocity in a form consistent with the flux-divergence of the governing conservation law. The development is especially important for integrating fluid dynamics equations on non-rectilinear meshes whenever face-normal advective mass fluxes are employed for transport compatible with mass continuity—the latter being essential for flux-form schemes. In particular, the proposed formulation enables large-time-step semi-implicit finite-volume integration of the compressible Euler equations using MPDATA on arbitrary hybrid computational meshes. Furthermore, it facilitates multiple error-compensative iterations of the finite-volume MPDATA and improved overall accuracy. The advancement combines straightforwardly with earlier developments, such as the nonoscillatory option, the infinite-gauge variant, and moving curvilinear meshes. A comprehensive description of the scheme is provided for a hybrid horizontally-unstructured vertically-structured computational mesh for efficient global atmospheric flow modelling. The proposed finite-volume MPDATA is verified using selected 3D global atmospheric benchmark simulations, representative of hydrostatic and non-hydrostatic flow regimes. Besides the added capabilities, the scheme retains fully the efficacy of established finite-volume MPDATA formulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Assessment of Lung Tumour Motion and Volume Size Dependencies Using Various Evaluation Measures

The purpose of the study was to assess internal target volume changes through the breathing cycle and associated tumour motion for lung patients and to establish possible correlations between different parameters. Respiration-induced volume changes with breathing cycle and the associated tumour motion were analyzed for 11 patients. Selected phases were the maximum and average intensity projections and the 10 phases of equal duration and separation obtained through the respiratory cycle. Tumour centre of mass (COM) motion planes were generated using least square fitting, and their angles and orientations were then compared between the cases studied. Trajectories that are composed by the points of COM location in different phases were identified, and their interrelation was assessed through different similarity measures. The results were used to determine if there is any correlation between parameters chosen and if the margins conventionally used for the planning target volume creation successfully encompassed lung tumour motion and volume change. The results show that the extent of tumour motion was related to its volume and location. The tumour displacement was predominantly left and inferior. Planar fitting to COM motion data through respiratory phases demonstrated some correlation in best fit motion plane positions between different data sets. In the plane fit comparison, for each patient, the lower root mean square error values showed that a good planar fit can be achieved for the COM motion path. The evaluation of the inhale and exhale trajectories may allow, for certain tumour locations and size, contouring on only inhalation or exhalation phases, knowing that tumour motion will be adequately covered on the other phases. Taking all the data into account and knowing the tumour size and location, a good estimate can be made of the motion plane position in the three-dimensional space and the required dosimetric margins.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

A patient-specific quality assurance study on absolute dose verification using ionization chambers of different volumes in RapidArc treatments

The recalculation of 1 fraction from a patient treatment plan on a phantom and subsequent measurements have become the norms for measurement-based verification, which combines the quality assurance recommendations that deal with the treatment planning system and the beam delivery system. This type of evaluation has prompted attention to measurement equipment and techniques. Ionization chambers are considered the gold standard because of their precision, availability, and relative ease of use. This study evaluates and compares 5 different ionization chambers: phantom combinations for verification in routine patient-specific quality assurance of RapidArc treatments. Fifteen different RapidArc plans conforming to the clinical standards were selected for the study. Verification plans were then created for each treatment plan with different chamber-phantom combinations scanned by computed tomography. This includes Medtec intensity modulated radiation therapy (IMRT) phantom with micro-ionization chamber (0.007 cm{sup 3}) and pinpoint chamber (0.015 cm{sup 3}), PTW-Octavius phantom with semiflex chamber (0.125 cm{sup 3}) and 2D array (0.125 cm{sup 3}), and indigenously made Circular wax phantom with 0.6 cm{sup 3} chamber. The measured isocenter absolute dose was compared with the treatment planning system (TPS) plan. The micro-ionization chamber shows more deviations when compared with semiflex and 0.6 cm{sup 3} with a maximum variation of -4.76%, -1.49%, and 2.23% for micro-ionization, semiflex, and farmer chambers, respectively. The positive variations indicate that the chamber with larger volume overestimates. Farmer chamber shows higher deviation when compared with 0.125 cm{sup 3}. In general the deviation was found to be <1% with the semiflex and farmer chambers. A maximum variation of 2% was observed for the 0.007 cm{sup 3} ionization chamber, except in a few cases. Pinpoint chamber underestimates the calculated isocenter dose by a maximum of 4.8%. Absolute dose measurements using the semiflex ionization chamber with intermediate volume (0.125 cm{sup 3}) shows good agreement with the TPS calculated among the detectors used in this study. Positioning is very important when using smaller volume chambers because they are more sensitive to geometrical errors within the treatment fields. It is also suggested to average the dose over the sensitive volume for larger-volume chambers. The ionization chamber-phantom combinations used in this study can be used interchangeably for routine RapidArc patient-specific quality assurance with a satisfactory accuracy for clinical practice.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

Under conditions of large geometric miss, tumor control probability can be higher for static gantry intensity-modulated radiation therapy compared to volume-modulated arc therapy for prostate cancer

The purpose of this work was to compare static gantry intensity-modulated radiation therapy (IMRT) with volume-modulated arc therapy (VMAT) in terms of tumor control probability (TCP) under scenarios involving large geometric misses, i.e., those beyond what are accounted for when margin expansion is determined. Using a planning approach typical for these treatments, a linear-quadratic–based model for TCP was used to compare mean TCP values for a population of patients who experiences a geometric miss (i.e., systematic and random shifts of the clinical target volume within the planning target dose distribution). A Monte Carlo approach was used to account for the different biological sensitivities of a population of patients. Interestingly, for errors consisting of coplanar systematic target volume offsets and three-dimensional random offsets, static gantry IMRT appears to offer an advantage over VMAT in that larger shift errors are tolerated for the same mean TCP. For example, under the conditions simulated, erroneous systematic shifts of 15 mm directly between or directly into static gantry IMRT fields result in mean TCP values between 96% and 98%, whereas the same errors on VMAT plans result in mean TCP values between 45% and 74%. Random geometric shifts of the target volume were characterized using normal distributions in each Cartesian dimension. When the standard deviations were doubled from those values assumed in the derivation of the treatment margins, our model showed a 7% drop in mean TCP for the static gantry IMRT plans but a 20% drop in TCP for the VMAT plans. Although adding a margin for error to a clinical target volume is perhaps the best approach to account for expected geometric misses, this work suggests that static gantry IMRT may offer a treatment that is more tolerant to geometric miss errors than VMAT.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2018

Dose-volume and radiobiological dependence on the calculation grid size in prostate VMAT planning

This study evaluated the effects of dose-volume and radiobiological dependence on the calculation grid size in prostate volumetric-modulated arc therapy (VMAT) planning. Ten patients with prostate cancer were selected for this retrospective treatment planning study. Prostate VMAT plans were created for the patients using the 6 MV photon beam produced by a Varian TrueBEAM linac with the calculation grid size equal to 1, 2, 2.5, 3, 4, and 5 mm. Dose-volume histograms (DVHs) of targets and organs at risk were generated for different grid sizes. We calculated the radiobiological parameters of the tumor control probability (TCP) of clinical target volume (CTV) and planning target volume (PTV), and the normal tissue complication probability (NTCP) of organs at risk (rectal wall, rectum, bladder wall, bladder, left femur, and right femur). The homogeneity, conformity, and gradient indexes of CTV and PTV were calculated for different grid sizes. The TCP of PTV was found decreasing with a rate of 0.06%/mm when the calculation grid size increased from 1 to 5 mm. On the other hand, both NTCPs of rectal wall and rectum were found decreasing with rates of 0.03%/mm and 0.05%/mm, respectively, with an increase of grid size. The homogeneity index of PTV increased with a rate of 0.57/mm of the calculation grid size, whereas the conformity index of PTV decreased with a rate of 0.0075/mm. The gradient index of PTV was found increasing with a rate equal to 0.05/mm. In prostate VMAT planning, variations of dose-volume and radiobiological parameters with calculation grid size on PTV, rectal wall, and rectum were more significant than those of CTV and other organs at risk such as bladder wall, bladder, and femurs. Results in this study are important in the treatment planning quality assurance when the calculation grid size is varied to compromise a shorter dose computing time.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions

The development of predictive models of minor element incorporation in crystalline carbonate end products requires an understanding of the fundamental controls on metastable intermediate phase composition. In this study, we used small-angle X-ray scattering (SAXS), X-ray pair distribution function (PDF), thermogravimetric analysis (TGA), inductively coupled plasma mass spectrometry (ICP-MS), and transmission electron microscopy (TEM) to determine the composition-dependent density of an amorphous calcium–strontium carbonate (ACSC) solid solution. The amorphous calcium carbonate (ACC) and strontium carbonate (ASC) measured densities were ρ ACC = 2.19 ± 0.04 g/cm 3 and ρ ASC = 2.97 ± 0.05 g/cm 3 . Throughout our work, the experiments showed a dependence of the water content of the amorphous solid solution on the Sr mole fraction. An equation that relates the molar volume to the average cation radius, the carbonate ion radius, and the water volume was parameterized for hydrated crystalline carbonates and predicted well the molar volume of the ACSC solid solution. This finding indicates that, as for hydrated crystalline carbonates, the molar volumes of amorphous carbonates are additive and that water is a structural component of ACSC. Ab initio molecular dynamics (AIMD) simulations of the ACSC solid solutions showed strong linear correlations between calculated molar volumes and Sr and H 2 O contents, thus supporting the experimental results. In conclusion, our findings highlight the need to consider the full CaCO 3 –MeCO 3 –H 2 O ternary when quantifying metal cation incorporation in ACC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

2D-to-3D image translation of complex nanoporous volumes using generative networks

Image-based characterization offers a powerful approach to studying geological porous media at the nanoscale and images are critical to understanding reactive transport mechanisms in reservoirs relevant to energy and sustainability technologies such as carbon sequestration, subsurface hydrogen storage, and natural gas recovery. Nanoimaging presents a trade off, however, between higher-contrast sample-destructive and lower-contrast sample-preserving imaging modalities. Furthermore, high-contrast imaging modalities often acquire only 2D images, while 3D volumes are needed to characterize fully a source rock sample. In this work, we present deep learning image translation models to predict high-contrast focused ion beam-scanning electron microscopy (FIB-SEM) image volumes from transmission X-ray microscopy (TXM) images when only 2D paired training data is available. We introduce a regularization method for improving 3D volume generation from 2D-to-2D deep learning image models and apply this approach to translate 3D TXM volumes to FIB-SEM fidelity. We then segment a predicted FIB-SEM volume into a flow simulation domain and calculate the sample apparent permeability using a lattice Boltzmann method (LBM) technique. Results show that our image translation approach produces simulation domains suitable for flow visualization and allows for accurate characterization of petrophysical properties from non-destructive imaging data.

58 GEOSCIENCES↗
DOE OSTI2021

Excess free volume and structural properties of inert gas condensation synthesized nanoparticles based CuZr nanoglasses

Abstract Nanoglass (NG) as a new structure-tunable material has been investigated using both experiments and computational modeling. Experimentally, inert gas condensation (IGC) is commonly employed to prepare metallic glass (MG) nanoparticles that are consolidated using cold compression to generate an NG. In computational modeling, various methods have been used to generate NGs. However, due to the high computational cost involved, heretofore modeling investigations have not followed the experimental synthesis route. In this work, we use molecular dynamics simulations to generate an NG model by consolidating IGC-prepared Cu 64 Zr 36 nanoparticles following a workflow similar to that of experiments. The resulting structure is compared with those of NGs produced following two alternative procedures previously used: direct generation employing Voronoi tessellation and consolidation of spherical nanoparticles carved from an MG sample. We focus on the characterization of the excess free volume and the Voronoi polyhedral statistics in order to identify and quantify contrasting features of the glass-glass interfaces in the three NG samples prepared using distinct methods. Results indicate that glass-glass interfaces in IGC-based NGs are thicker and display higher structural contrast with their parent MG structure. Nanoparticle-based methods display excess free volume exceeding 4%, in agreement with experiments. IGC-prepared nanoparticles, which display Cu segregation to their surfaces, generate the highest glass-glass interface excess free volume levels and the largest relative interface volume with excess free volume higher than 3%. Voronoi polyhedral analysis indicates a sharp drop in the full icosahedral motif fraction in the glass-glass interfaces in nanoparticle-based NG as compared to their parent MG.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effective thermal conductivity of metal and non-metal particulate composites with interfacial thermal resistance at high volume fraction of nano to macro-sized spheres

In this study, we propose a theoretical model to compute the effective thermal conductivity of metal and dielectric spherical particle reinforced composites with interfacial thermal resistance. We consider a wide range of filler volume fraction with sizes ranging from nano- to macro-scale. The model, based on the differential effective medium theory, accounts for particle interactions through two sets of volume fraction corrections. The first correction accounts for a finite volume of composite and the second correction introduces a self-crowding factor that allows us to develop an accurate model for particle interaction even for high volume fraction of fillers. The model is examined to other published models, experiments, and numerical simulations for different types of composites. We observe an excellent agreement between the model and published datasets over a wide range of particle volume fractions and material properties of the composite constituents.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Tetrafluoroethane (R134a) hydrate formation within variable volume reactor accompanied by evaporation and condensation

Vast size hydrate formation reactors with fast conversion rate are required for the economic implementation of seawater desalination utilizing gas hydrate technology. The commercial target production rate is order of thousand tons of potable water per day per train. Various heat and mass transfer enhancement schemes including agitation, spraying, and bubbling have been examined to maximize the production capacities in scaled up design of hydrate formation reactors. The present experimental study focused on acquiring basic knowledge needed to design variable volume reactors to produce tetrafluoroethane hydrate slurry. Test vessel was composed of main cavity with fixed volume of 140 ml and auxiliary cavity with variable volume of 0 ∼ 64 ml. Temperatures at multiple locations within vessel and pressure were monitored while visual access was made through front window. Alternating evaporation and condensation induced by cyclic volume change provided agitation due to density differences among water and vapor, liquid and hydrate R134a as well as extended interface area, which improved hydrate formation kinetics coupled with latent heat release and absorption. Influences of coolant temperature, piston stroke/speed, and volume change period on hydrate formation kinetics were investigated. Suggestions of reactor design improvement for future experimental study are also made.

42 ENGINEERING↗
DOE OSTI2015

Activation volume in heterogeneous deformation of Mg{sub 65}Cu{sub 12.5}Ni{sub 12.5}(Ce{sub 75}La{sub 25}){sub 10} metallic glass

Depth variation at constant load in instrumented nano-indentation was used to measure activation volume controlling shear band formation in the Mg{sub 65}Cu{sub 12.5}Ni{sub 12.5}(Ce{sub 75}La{sub 25}){sub 10} metallic glass. A series of measurements revealed a large scattering of the data spanning from 100 Å{sup 3} to 800 Å{sup 3}. The distribution of values, which is not following a normal one, may be attributed to the atomic structure of metallic glasses with the absence of long range order, leading to different volume fraction of shear bands for independent experiments. Activation volume is analyzed considering the variation of shear band volume fraction leading to a unique value of a true activation volume. An interpretation for the distribution of values is proposed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗