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At least 811 records · Page 45

The use of optimization techniques to design controlled diffusion compressor blading

A method for automating compressor blade design using numerical optimization, and applied to the design of a controlled diffusion stator blade row is presented. A general purpose optimization procedure is employed, based on conjugate directions for locally unconstrained problems and on feasible directions for locally constrained problems. Coupled to the optimizer is an analysis package consisting of three analysis programs which calculate blade geometry, inviscid flow, and blade surface boundary layers. The optimizing concepts and selection of design objective and constraints are described. The procedure for automating the design of a two dimensional blade section is discussed, and design results are presented.

Sanger, N. L.↗

Discrete observability and numerical quadrature

The authors consider the problem of approximate observability of a one-dimensional diffusion equation on a finite spatial domain with spatial point measurements. The problem of the optimal selection of the measurement points is considered under three conditions: (1) no preassigned measurement nodes; (2) one preassigned node and; (3) two preassigned nodes. The main observation is that the optimal choice is related to three classical procedures in numerical analysis: (1) Gaussian quadrature; (2) Radau quadrature and; (3) Lobatto quadrature. It is shown that the existence of the Radau and Lobatto quadrature is closely related to classical root locus theory.

Martin, Clyde F.↗

An Experimental and Computational Investigation of a Translating Throat Single Expansion-Ramp Nozzle

A translating throat single expansion-ramp nozzle (SERN) concept was designed to improve the off-design performance of a SERN with a large, fixed expansion ratio. The concept of translating the nozzle throat provides the SERN with a variable expansion ratio. An experimental and computational study was conducted to predict and verify the internal performance of this concept. Three nozzles with expansion ratios designed for low, intermediate, and high Mach number operating conditions were tested in the Jet-Exit Test Facility at the NASA Langley Research Center. Each nozzle was tested with a concave and a convex geometric expansion ramp surface design. Internal nozzle performance, paint-oil flow and focusing Schlieren flow visualization were obtained for nozzle pressure ratios (NPR's) up to 13. The Navier-Stokes code, PAB3D, with a k-epsilon turbulence model was utilized to verify experimental results at selected NPR's and to predict the performance at conditions unattainable in the test facility. Two-dimensional simulations were computed with near static free-stream conditions and at nozzle pressure ratios of 5, 9, and 13 for the concave ramp, low Mach number configuration and at the design NPR of 102 for the concave ramp, high Mach number configuration. Remarkable similarities between predicted and experimental flow characteristics, as well as performance quantities, were obtained.

Deere, Karen A.↗

Precision Casting via Advanced Simulation and Manufacturing

A two-year program was conducted to develop and commercially implement selected casting manufacturing technologies to enable significant reductions in the costs of castings, increase the complexity and dimensional accuracy of castings, and reduce the development times for delivery of high quality castings. The industry-led R&D project was cost shared with NASA's Aerospace Industry Technology Program (AITP). The Rocketdyne Division of Boeing North American, Inc. served as the team lead with participation from Lockheed Martin, Ford Motor Company, Howmet Corporation, PCC Airfoils, General Electric, UES, Inc., University of Alabama, Auburn University, Robinson, Inc., Aracor, and NASA-LeRC. The technical effort was organized into four distinct tasks. The accomplishments reported herein. Task 1.0 developed advanced simulation technology for core molding. Ford headed up this task. On this program, a specialized core machine was designed and built. Task 2.0 focused on intelligent process control for precision core molding. Howmet led this effort. The primary focus of these experimental efforts was to characterize the process parameters that have a strong impact on dimensional control issues of injection molded cores during their fabrication. Task 3.0 developed and applied rapid prototyping to produce near net shape castings. Rocketdyne was responsible for this task. CAD files were generated using reverse engineering, rapid prototype patterns were fabricated using SLS and SLA, and castings produced and evaluated. Task 4.0 was aimed at developing technology transfer. Rocketdyne coordinated this task. Casting related technology, explored and evaluated in the first three tasks of this program, was implemented into manufacturing processes.

Source record↗

22” ADP Fan Rig Liners Design Report

A liner design study was conducted as part of a cooperative effort between five (5) government/industry teams that together seek to demonstrate the technology for designing and manufacturing acoustic liners that are twenty five percent (25%) more efficient than 1992 technology liners. The study emphasized teaming collaboration. The improved liners were designed by Pratt & Whitney and Boeing Airplane Company and built by Rohr Inc, and will be tested in the NASA/P& W 22-inch ADP fan rig at NASA Lewis Research Center's 9' x 15' wind tunnel. Design guidelines and decisions were made collectively during monthly design review telecons and at the formal final design review. The tools that were used to design the new improved liners were not new, but the process that was developed as part of this study that led into the evaluation and selection of the final and best liner designs is new. Until now, the liner design process as practiced by different industry teams varied greatly. Some procedures were based on empirical liner attenuation databases which could not adequately account for engine-to-engine hardwall fan noise spectral differences, while others were entirely theoretical. And regardless of which method one chose, the major difficulty was still the lack of understanding and knowledge of the actual hardwall fan source noise modal structure and farfield SPL spectra. The NASA-led effort to attempt actual measurements of the fan source noise modal structure by means of the rotating microphone array is expected to contribute significantly to the understanding of the nature of the fan tone noise modes, but the application to broadband noise is still a long way off. The new design process included consideration of the measured fan tone modes, but for the majority of the spectra a separate, systematic process was used. It is a common practice in the engine/nacelle industry that acoustic liners for new products are designed before actual measured hardwall engine far-field noise spectra are available. Target noise spectra are normally derived from existing engine noise databases with some adjustments to absolute SPLs and frequencies. This practice has been acceptable as long as the new engine was a derivative of the base engine. However, in the case of the ADP, the transition from a current engine base is too - great, and the adjustments could not adequately account for the quantum changes in SPL spectral differences. Examples were the 1992 single degree of freedom (SDOF) inlet and aft liners (designed by P&W) that would be used as the baseline liners against which the new improved liners' efficien¬cies would -be measured. As will be shown, these baseline liners have been found to be deeper than the desire optimum depths. The new liner design process begins with the selection of the target hard wall fan noise spectra. These spectra were obtained by scaling up (5.91 scale factor) the measured hardwall fan spectral data from the 22” ADP fan rig. Next, the modal energy contents for each 1/3-octave band center frequency of these hardwall fan noise spectra are estimated. (Within each 1/3-octave band center frequency, the model energy distribution approximation is for both tone and broadband noise). For the inlet noise, P&W uses a derivative of the NASA Lewis (Ed Rice's) method of classifying; and grouping propagating modes by their cutoff ratios. The next step is to assign energy level to each group of modes having the same cutoff ratio. In Ed Rice's model, the modes were grouped according to ten (10) cutoff ratio intervals with center values located at 1.026, 1.085, 1.155, 1.24, 1.35, 1.49, 1.69, 2.0, and 4.47 (with equal number of modes in each interval). The modes were assumed to have equal energy. P&W’s model expands the cutoff ratio-mode grouping into two hundred (200) smaller cutoff ratio intervals with center values located f1".'m 1.003 to 11.5 in 199 increasing incremental intervals. Next, P&W's model uses a "2-parameter" normal distribution as a template to assign energy levels to these 200 pre-determined cutoff ratio values (for each 1/3-octave band center frequency). In the past, P&W had conducted an extensive study to determine what "2-parameter" values are appropriate for fullscale inlet liners, and had developed a set of twenty-four (24) "2-pararneter" values (i.e. one for each 1/3-octave frequency band) that when used in Ed Rice's Inlet Attenuation Prediction Method produced predicted liner attenuations that closely matched measured liner attenuations from several P&W's engines. In the absence of actual measured tone and broadband modal data from the 22" ADP rig, the process will use P&W's proprietary set of "2-parameter" values for this liner design study. For the aft noise, Boeing uses a modal energy approximation that the "transport energy" of each propagating mode is equal. This approximation is almost the same as the equal energy per mode approximation, except for modes that are near cutoff. Boeing's model forces these modes to have lower energy levels. Both P&W and Boeing agreed that the "transport energy" approximation should work well for the ADP aft fan noise which appears to be dominated by broadband noise. The design process then proceeds to calculate the optimum liner impedances for each frequency in both the inlet and the aft. These optimum impedances represent the target impedances that the designed liners should have. Liners with impedances matching the optimum impedances at all frequencies are "ideal" liners. These ideal liners are theoretically the best liners. Unfortunately, it has been showed that it is impossible to design and build such ideal liners. The next best liners are ones that have impedances matching the optimum impedances over some frequency range (not all frequencies as for the ideal). This is accomplished by the use of "frequency weightings". Several of P&W's and Boeing's existing computer decks were used for optimizing and matching the designed liner impedances to the target optimum values (with the various frequency weightings specified). The optimization produces liner candidates with predicted liner impedances and descriptions of their physical liner characteristics. These candidate liner impedances are then used to predict their spectral attenuation characteristics which are then used together with the target hardwall fan noise spectra to determine the resulting treated noise spectra and PNLT values. Further optimization around the selected candidate designs yield final designs that are best in PNLT attenuations. Use of the optimization decks allowed a large number of liner candidates to be screened in a relatively short period of time. This design process is systematic and is efficient. The new inlet SDOF liner design obtained from the improved process was predicted to be 34% more effective (per unit area) than the 1992 baseline inlet liner. This inlet liner design is a 112 rayl wovenwiremesh facesheet over a 0.312-inch deep honeycomb core. The new aft SDOF liner design was predicted to be 52% more efficient than the aft baseline liner. The new aft SDOF liner is "segmented" with a shallower liner on the core cowl (inner duct wall) and a deeper liner on the fan cowl (outer duct wall). The shallower liner is a 70.6 rayl woven-wiremesh facesheet over a 0.141-inch deep honeycomb core. The deeper liner is a 68 rayl woven-wiremesh facesheet over a 0.309-inch deep honeycomb core. All liner dimensions are for the 22-inch model-scale ADP fan rig liners. The selected advanced liners are "segmented" double-layer (DDOF) liners for the inlet and aft locations. Also, for the inlet, a bulk liner with ceramic foam for wider broadband noise absorption was also selected. Triple-layer liner designs were not considered since the model scaled liners ( 1/5. 91) were dimensionally too small to be built correctly, and irrin earlier concept study, Boeing found a triple-layer to have only very small benefits over a double-layer. The inlet DDOF liner was predicted to be 83% more effective than the baseline. The inlet DDOF design is a 78 rayl facesheet over a 0.080 top cavity depth, a 68 rayl septum and a 0.227-inch bottom cavity depth. The inlet bulk liner is a 60 rayl facesheet over a 0.33-inch deep honeycomb filled with high temperature (HTP) ceramic foam with a density of 4.8 lb/cu.ft and a flow resistivity of 167 rayl/cm. The inlet bulk liner was predicted to be 83% more effective than the baseline liner. The aft DDOF liners are segmented with a shallower liner on the core cowl and a deeper liner on the fan cowl. The shallow DDOF liner is a 49.8 rayl facesheet over a 0.093-inch top cavity depth, a septum of 88.2 rayls over a 0.181-inch bottom cavity depth. The deep DDOF liner is a 12.9 rayl facesheet over a 0.140-inch top cavity depth, a septum of 53.1 ray ls over a 0.258-inch botom cavity depth. The segmented aft DDOF liners were predicted to be 86% more efficient than the baseline liner.

turbofan acoustic treatment↗

Delineating Facies Spatial Distribution by Integrating Ensemble Data Assimilation and Indicator Geostatistics with Level Set Transformation.

A new approach is developed to delineate the spatial distribution of discrete facies (geological units that have unique distributions of hydraulic, physical, and/or chemical properties) conditioned not only on direct data (measurements directly related to facies properties, e.g., grain size distribution obtained from borehole samples) but also on indirect data (observations indirectly related to facies distribution, e.g., hydraulic head and tracer concentration). Our method integrates for the first time ensemble data assimilation with traditional transition probability-based geostatistics. The concept of level set is introduced to build shape parameterization that allows transformation between discrete facies indicators and continuous random variables. The spatial structure of different facies is simulated by indicator models using conditioning points selected adaptively during the iterative process of data assimilation. To evaluate the new method, a two-dimensional semi-synthetic example is designed to estimate the spatial distribution and permeability of two distinct facies from transient head data induced by pumping tests. The example demonstrates that our new method adequately captures the spatial pattern of facies distribution by imposing spatial continuity through conditioning points. The new method also reproduces the overall response in hydraulic head field with better accuracy compared to data assimilation with no constraints on spatial continuity on facies.

97 MATHEMATICS AND COMPUTING↗

TH-CD-209-02: Beam Angle Optimization Incorporating Anatomical Heterogeneities for Pencil Beam Scanning Charged-Particle Therapy

Purpose: In charged particle therapy with pencil beam scanning (PBS), localization of the dose in the Bragg peak makes dose distributions sensitive to lateral tissue heterogeneities. Sensitivity of a PBS plan to lateral tissue heterogeneity can be reduced by selecting suitable beam angles. The purpose of this study is to establish a fast and accurate method of beam angle selection for PBS. Methods: The lateral tissue heterogeneity surrounding the path of respective pencil beams at a given angle was quantified with the heterogeneity number using effective density data of patients. To shorten the computation time, one dimensional dose calculation and optimization were conducted along the central axis of pencil beams originating from the scanning magnets. Calculation was performed for all fields with possible gantry and couch angles. The angles leading the minimum mean heterogeneity number was selected as the optimal beam angle. Three head and neck (H&N) cancer patients were used to evaluate our method. Dose distributions and their robustness to range and set up errors were evaluated for all tested angles, and their relation to their heterogeneity numbers were investigated. Results: Variety of heterogeneity number was clearly shown due to air cavities and bony structures in the patients. The mean value of heterogeneity number in all possible fields varied between 1.2 and 10.6 mm. By selecting a field with a lower mean value of heterogeneity number, target dose coverage and robustness of the fields were improved. Conclusion: We developed a computational method to determine a beam angle that leads good target coverage and robustness to setup errors. The developed stand-alone computation program is simple, fast, accurate and applicable for beam angle selection in PBS therapy.

60 APPLIED LIFE SCIENCES↗

Spectral feature design in high dimensional multispectral data

The High resolution Imaging Spectrometer (HIRIS) is designed to acquire images simultaneously in 192 spectral bands in the 0.4 to 2.5 micrometers wavelength region. It will make possible the collection of essentially continuous reflectance spectra at a spectral resolution sufficient to extract significantly enhanced amounts of information from return signals as compared to existing systems. The advantages of such high dimensional data come at a cost of increased system and data complexity. For example, since the finer the spectral resolution, the higher the data rate, it becomes impractical to design the sensor to be operated continuously. It is essential to find new ways to preprocess the data which reduce the data rate while at the same time maintaining the information content of the high dimensional signal produced. Four spectral feature design techniques are developed from the Weighted Karhunen-Loeve Transforms: (1) non-overlapping band feature selection algorithm; (2) overlapping band feature selection algorithm; (3) Walsh function approach; and (4) infinite clipped optimal function approach. The infinite clipped optimal function approach is chosen since the features are easiest to find and their classification performance is the best. After the preprocessed data has been received at the ground station, canonical analysis is further used to find the best set of features under the criterion that maximal class separability is achieved. Both 100 dimensional vegetation data and 200 dimensional soil data were used to test the spectral feature design system. It was shown that the infinite clipped versions of the first 16 optimal features had excellent classification performance. The overall probability of correct classification is over 90 percent while providing for a reduced downlink data rate by a factor of 10.

Chen, Chih-Chien Thomas↗

Selective Laser-Assisted Synthesis of Tubular van der Waals Heterostructures of Single-Layered PbI{sub 2} within Carbon Nanotubes Exhibiting Carrier Photogeneration

The electronic and optical properties of two-dimensional layered materials allow the miniaturization of nanoelectronic and optoelectronic devices in a competitive manner. Even larger opportunities arise when two or more layers of different materials are combined. Here, we report on an ultrafast energy efficient strategy, using laser irradiation, which allows bulk synthesis of crystalline single-layered lead iodide in the cavities of carbon nanotubes by forming cylindrical van der Waals heterostructures. In contrast to the filling of van der Waals solids into carbon nanotubes by conventional thermal annealing, which favors the formation of inorganic nanowires, the present strategy is highly selective toward the growth of monolayers forming lead iodide nanotubes. The irradiated bulk material bearing the nanotubes reveals a decrease of the resistivity as well as a significant increase in the current flow upon illumination. Both effects are attributed to the presence of single-walled lead iodide nanotubes in the cavities of carbon nanotubes, which dominate the properties of the whole matrix. The present study brings in a simple, ultrafast and energy efficient strategy for the tailored synthesis of rolled-up single-layers of lead iodide (i.e., single-walled PbI{sub 2} nanotubes), which we believe could be expanded to other two-dimensional (2D) van der Waals solids. In fact, initial tests with ZnI{sub 2} already reveal the formation of single-walled ZnI{sub 2} nanotubes, thus proving the versatility of the approach.

60 APPLIED LIFE SCIENCES↗

Acousto-optic method of spatial frequency filtration based on diffraction of two eigenmodes of a crystal

A method is proposed for two-dimensional spatial frequency filtration based on acousto-optic (AO) diffraction of two eigenmodes of a crystal on a single acoustic wave. It is shown that AO filters, based on the use of such diffraction, ensure the enhancement of the two-dimensional image edge during its optical Fourier processing. The main theoretical conclusions are experimentally confirmed using an AO paratellurite filter. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Delineating Facies Spatial Distribution by Integrating Ensemble Data Assimilation and Indicator Geostatistics with Level-Set Transformation

The facies-based approach has been widely adopted to delineate an aquifer into distinct geological units with unique distributions of hydraulic, physical, and/or chemical properties. The recent development in ensemble-based data assimilation methods allows both the direct and indirect data to be used to improve facies delineation. A major difficulty in those applications is to honor the spatial continuity and avoid overfitting after data assimilation. We introduce a new facies delineation framework to integrate ensemble data assimilation with traditional transition probability-based geostatistics. A level-set concept is used to parametrize discrete facies indicators and for updating facies shape. During the iterative data assimilation process, we impose spatial continuity by conditioning facies field generation on points selected adaptively based on their sensitivity to observation data. This reconditioning step is a key step to maintain spatial continuity and overcome over-fitting problems in inversion. We selected two examples to evaluate the performance of the new framework in estimating facies-based permeability field. The first example is a two-dimensional synthetic system with transient head data induced by pumping tests used for delineating two facies. The second example is a three-dimensional case with three facies, conceptualized from a field tracer experiment within the Columbia River corridor in Washington State, USA. Both examples demonstrate that the new method can adequately capture the spatial pattern of hydrofacies with reconditioning, which leads to the improved prediction of system behaviors.

Song, Xuehang↗

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗

Dosimetric aspects of breast radiotherapy with three-dimensional and intensity-modulated radiotherapy helical tomotherapy planning modules

In this work, we investigated the dosimetric differences between the intensity-modulated radiotherapy (IMRT) plans and the three-dimensional (3D) helical plans based on the TomoTherapy system. A total of 15 patients with supine setup were randomly selected from the data base. For patients with lumpectomy planning target volume (PTV), regional lymph nodes were also included as part of the target. For dose sparing, the significant differences between the helical IMRT and helical 3D were only found in the heart and contralateral breast. For the dose to the heart, helical IMRT reduced the maximum point dose by 6.98 Gy compared to the helical 3D plan (p = 0.01). For contralateral breast, the helical IMRT plans significantly reduced the maximum point dose by 5.6 Gy compared to the helical 3D plan. However, compared to the helical 3D plan, the helical IMRT plan increased the volume for lower dose (13.08% increase in V{sub 5} {sub Gy}, p = 0.01). In general, there are no significant differences in dose sparing between helical IMRT and helical 3D plans.

61 RADIATION PROTECTION AND DOSIMETRY↗

Data-driven building energy modeling with feature selection and active learning for data predictive control

Three gaps impede the development of cost-effective and accurate data-driven building energy modeling/models (DBEM) for energy forecasting and predictive control strategies. Gap 1: data bias is common in building operation data, but this topic is hardly studied in DBEM; Gap 2: high data dimensionality is common in DBEM, but a systematic and scalable methodology is lacking to solve the problem; Gap 3: the interactions between data bias and high dimensionality have not been systematically studied for DBEM and predictive control in buildings. In this work, to address the three gaps mentioned above, we develop a framework that integrates active learning and feature selection for DBEM used for whole building data predictive control (or DPC, which is a branch of model predictive control). The framework provides a systematic methodology and automatic workflow that starts with raw data from building automation systems to the establishment of data-driven energy models for DPC controllers. The developed strategies and framework are evaluated in a virtual testbed based on EnergyPlus and BCVTB. Improved performance and reduced computational complexity are observed from the DBEM built with the developed framework, as well as the DPC controller based on that DBEM, indicating the effectiveness of the developed framework.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Cellular Spacing Selection During the Directional Solidification of Binary Alloys. A Numerical Approach

The evolution of cellular solid/liquid interfaces from an initially unstable planar front was studied by means of a two-dimensional computer simulation. The developed numerical model makes use of an interface tracking procedure and has the capability to describe the dynamics of the interface morphology based on local changes of the thermodynamic conditions. The fundamental physics of this formulation was validated against experimental microgravity results and the predictions of the analytical linear stability theory. The performed simulations revealed that in certain conditions, based on a competitive growth mechanism, an interface could become unstable to random perturbations of infinitesimal amplitude even at wavelengths smaller than the neutral wavelength, lambda(sub c), predicted by the linear stability theory. Furthermore, two main stages of spacing selection have been identified. In the first stage, at low perturbations amplitude, the selection mechanism is driven by the maximum growth rate of instabilities while in the second stage the selection is influenced by nonlinear phenomena caused by the interactions between the neighboring cells. Comparison of these predictions with other existing theories of pattern formation and experimental results will be discussed.

Catalina, Adrian V.↗

Increasing the Separation Capacity of Intact Histone Proteoforms Chromatography Coupling Online Weak Cation Exchange-HILIC to Reversed Phase LC UVPD-HRMS

Top-down proteomics is an emerging analytical strategy to characterize combinatorial protein post-translational modifications (PTMs). However, sample complexity and small mass differences between chemically closely related proteoforms often limit the resolution attainable by separations employing a single liquid chromatographic (LC) principle. In particular, for ultra-modified proteins like histones, extensive and time-consuming fractionation is needed to achieve deep proteoform coverage. Herein, we present the first online nano-flow comprehensive two-dimensional liquid chromatography (nLC×LC) platform top-down mass spectrometry analysis of histone proteoforms. The described two-dimensional LC system combines weak cation exchange chromatography under hydrophilic interaction LC conditions (i.e. charge- and hydrophilicity-based separation) with reversed phase liquid chromatography (i.e. hydrophobicity-based separation). The two independent chemical selectivities were run at nanoflows (300 nL/min) and coupled online with high-resolution mass spectrometry employing ultraviolet photodissociation (UVPD-HRMS). The nLC×LC workflow increased the number of intact protein masses observable relative to one-dimensional approaches and allowed characterization of hundreds of proteforms starting from limited sample quantities (~1.5 µg).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An interpenetrated pillared-layer MOF: Synthesis, structure, sorption and magnetic properties

A new three-dimensional porous framework [Co{sub 2}(bpdc){sub 2}(H{sub 2}bpz)]∙2(DMF)·5(H{sub 2}O) (1) (H{sub 2}bpdc=4,4′-biphenyldicarboxylic acid, H{sub 2}bpz=3,3′,5,5′-tetramethyl-4,4′-bipyrazole) has been solvothermally synthesized by employing mixed H{sub 2}bpdc and H{sub 2}bpz ligands. 1 is a pillared-layer framework based on a binuclear paddle-wheel Co{sub 2}(O{sub 2}C-R){sub 4} cluster, and exhibits a 2-fold interpenetrated 6-connected pcu topology. H{sub 2}bpz bridges Co{sub 2}(O{sub 2}C-R){sub 4} clusters with an angular coordination configuration to form interesting left- and right-handed helical chains. 1 possesses a two-dimensional porous system decorated by uncoordinated pyrazole –NH groups of H{sub 2}bpz, leading to high adsorption selectivities for CO{sub 2} over N{sub 2} and H{sub 2}. In addition, the strong antiferromagnetic interactions between the Co{sup 2+} ions in cluster were observed. - Graphical abstract: A new pillared-layer porous framework has been constructed by paddle-wheel Co{sub 2}(O{sub 2}C-R){sub 4} cluster and H{sub 2}bpdc–H{sub 2}bpz mixed ligands, displaying adsorption selectivity and antiferromagnetic properties. Display Omitted - Highlights: • We present a new pillared-layer framework based on paddle-wheel Co{sub 2}(O{sub 2}C-R){sub 4} cluster. • The framework possesses a 2-fold interpenetrated pcu topology. • The framework displays adsorption selectivity and antiferromagnetic properties.

36 MATERIALS SCIENCE↗

Postoperative radiotherapy following mastectomy for patients with left-sided breast cancer: A comparative dosimetric study

The purposes of this article were to compare the biophysical dosimetry for postmastectomy left-sided breast cancer using 4 different radiotherapy (RT) techniques. In total, 30 patients with left-sided breast cancer were randomly selected for this treatment planning study. They were planned using 4 RT techniques, including the following: (1) 3-dimensional conventional tangential fields (TFs), (2) tangential intensity-modulated therapy (T-IMRT), (3) 4 fields IMRT (4F-IMRT), and (4) single arc volumetric-modulated arc therapy (S-VMAT). The planning target volume (PTV) dose was prescribed 50 Gy, the comparison of target dose distribution, conformity index, homogeneity index, dose to organs at risk (OARs), tumor control probability (TCP), normal tissue complication probability (NTCP), and number of monitor units (MUs) between 4 plans were investigated for their biophysical dosimetric difference. The target conformity and homogeneity of S-VMAT were better than the other 3 kinds of plans, but increased the volume of OARs receiving low dose (V{sub 5}). TCP of PTV and NTCP of the left lung showed no statistically significant difference in 4 plans. 4F-IMRT plan was superior in terms of target coverage and protection of OARs and demonstrated significant advantages in decreasing the NTCP of heart by 0.07, 0.03, and 0.05 compared with TFs, T-IMRT, and S-VMAT plan. Compared with other 3 plans, TFs reduced the average number of MUs. Of the 4 techniques studied, this analysis supports 4F-IMRT as the most appropriate balance of target coverage and normal tissue sparing.

62 RADIOLOGY AND NUCLEAR MEDICINE↗