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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Drone Strikes: An Overview, Articulation and Assessment of the United States' Position Under International Law

The United States unmanned aerial vehicle (UAV or drone) program has origins dating back to the early part of the twentieth century. From crude target tug vessels to sophisticated Hellfire missile delivery vehicles, United States drones have undergone a gradual metamorphosis from their early days as an obscure technology to their present status as a center piece in global counterterrorism operations. Since the attacks of September 11, 2001 and the onset of the war on terror, weaponized drones have effectuated thousands of strikes in numerous countries spanning multiple continents in the course of a claimed non-international armed conflict with “al-Qaida, the Taliban and their associated forces.” A plethora of scholarship has evaluated aspects of the legal underpinnings of the nearly two decade-long campaign and its utilization of weaponized drones. This article builds upon that analytic foundation to date in articulating and assessing the present United States legal position vis-à-vis its lethal drone strike operations under relevant principles of international law. It identifies numerous instances in which the United States position departs to varying degree from general international understanding and concludes that, in the aggregate, these deviations are sufficient to pose serious international rule of law concerns. It then goes further to briefly consider possible alternatives for mitigating these concerns, but notes their challenges given prevailing political circumstances. The article is organized in four parts. Part I provides a condensed history of the development of drone capabilities in the United States and their use under the administrations of Clinton, Bush, Obama and Trump. Part II surveys principles of international law relevant to the analysis of United States drone strike operations abroad. Part III draws on key government documents to articulate the United States legal position, including its jus ad bellum justifications and stance on international humanitarian and international human rights law principles, and offers a legal assessment. Part IV briefly considers and evaluates possible alternatives to the present position.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Ordovician-Cambrian Units: Hierarchical Evaluation of Geologic Carbon Storage Resource Estimates

The Indiana Geological and Water Survey (IGWS) led subtask 1.1 to assess the regional distribution and estimate the storage capacity of Ordovician-Cambrian stratigraphic units located within the partnership region. A comprehensive data set of wireline logs and petrophysical information was used to generate these interpretations. These data include core analysis for porosity and permeability, mercury injection capillary pressure (MICP), and existing well data including location and stratigraphic information. This report includes storage resource estimates (SREs) for three potential storage reservoirs(limestone and dolostone from the Upper Ordovician Trenton Limestone/Black River Group and equivalent units, the Middle Ordovician St. Peter Sandstone, and primary target reservoir rocks of the Lower Ordovician and Upper Cambrian Knox Supergroup and equivalent units) calculated using six methodologies: (1) a fixed value of porosity of 10 percent in all units evaluated; (2) a unique average porosity (per well) from wireline-derived porosity (neutron, sonic, and/or density porosity for each unit); (3) porosity values from core analysis; (4) a depth-dependent porosity model (Knox Supergroup only); (5) porosity based on a model based on petrophysical facies; and (6) SREs using National Energy Technology Laboratory’s CO2 Storage prospeCtive Resource Estimation Excel aNalysis (CO2-SCREEN beta V2). All methods used the same values for thickness for each unit. However, the areal extent of each assessment was limited by the data available for each method. Estimated volumes were calculated in 1-by-1 kilometer grid cells and summarized as county and total stratigraphic unit volumes. The resultant SREs mass are displayed using boxplots, which allow for comparing data statistics (mean values and variability) between methods. Differences observed in SRE results from the six methods are mainly attributable to differences in the data and conceptual models used to interpret or estimate porosity in each method. Based on this systematic variability between methods, it is inferred that methods 1, 4, and 6 are best used for regional-scale reconnaissance estimates of storage capacity while methods 2, 3, and 5 are more appropriate for local scales where more data is required. All estimates are data-density dependent and different methods require different amounts of data for reasonable assessments. ArcMap 10.5.1 software was used to portray SREs to help visualize spatial variance of estimates for each methodology, and more importantly, to highlight those areas having the greatest total storage potential estimates.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1992

An unusual spectral unit in West Candor Chasma: Evidence for hydrothermal or aqueous alteration?

A spectrally distinctive unit on the floor of W. Candor Chasma (6 S, 76 W) in the central Valles Marineris may be a likely candidate for hydrothermal or aqueous alteration. This unusual material is noticeably redder than nearby plains and canyon floor-covering deposits of similar brightness in several Viking Orbiter color composite images calibrated using PICS Level I procedures. The surrounding plains and canyon floor units have colors that are typical for much of the weathered soil on Mars. Relative to adjacent materials, the West Candor unit has lower green-filter reflectance and higher red-filter reflectance. While subtle, these spectral characteristics were observed for this unit in a number of multi-spectral images acquired at different seasons and phase angles. When the color image data are transformed to hue, saturation, and value coordinates, the West Candor material stands out prominently among the rocks and soils of Coprates Quadrangle as a spatially coherent unit with a unique hue. Physically, this means that the unit is compositionally distinct (unlike most of the bright materials in the region), since its spectral reflectance cannot be obtained through simple multiplicative scaling of the reflectance of the surrounding bright materials or by altering the spectral reflectance of the surrounding materials with an additive constant that is independent of wavelength. Recent studies of the directional reflectance properties of the surface in this region indicate that the photometric phase function of the unit is similar to that of surrounding bright materials (isotropic to slightly back scattering).

Geissler, P. E.↗
NASA NTRS2001

Role of motor unit structure in defining function

Motor units, defined as a motoneuron and all of its associated muscle fibers, are the basic functional units of skeletal muscle. Their activity represents the final output of the central nervous system, and their role in motor control has been widely studied. However, there has been relatively little work focused on the mechanical significance of recruiting variable numbers of motor units during different motor tasks. This review focuses on factors ranging from molecular to macroanatomical components that influence the mechanical output of a motor unit in the context of the whole muscle. These factors range from the mechanical properties of different muscle fiber types to the unique morphology of the muscle fibers constituting a motor unit of a given type and to the arrangement of those motor unit fibers in three dimensions within the muscle. We suggest that as a result of the integration of multiple levels of structural and physiological levels of organization, unique mechanical properties of motor units are likely to emerge. Copyright 2001 John Wiley & Sons, Inc.

Non-NASA Center↗
NASA NTRS2007

Clay Bearing Units in the Region around Mawrth Vallis: Stratigraphy, Extent, and Possible Alteration Fronts

The largest exposure of phyllosilicates on Mars occurs on the highland plains around Mawrth Vallis. This exposure extends for about 300 km southward from the edge of the dichotomy boundary, covering an area greater than 200 x 300 kilometers over an elevation range of approximately 2000 meters. At least two different types of hydrated phyllosilicates (Fe/Mg-rich and Al-rich phyllosilicates) have been identified in OMEGA data based on absorption bands near 2.3 and 2.2 micrometers, respectively. These clay-bearing units are associated with layered, indurated light-toned units with complex spatial and stratigraphic relationships, and are unconfomably overlain by a darker, indurated, more heavily cratered unit. Ongoing analysis of OMEGA (approximately 1 kilometer/pixel) and CRISM multi-spectral (MSP, 200 meters/pixel) data reveal hydrated minerals with absorptions at approximately 2.2 or 2.3 micrometers in locations up to 300 kilometers away from the borders of the previously identified extent of clay-bearing units. We seek to: 1) further constrain the mineralogy of the hydrated species identified in [5], and 2) understand spatial and stratigraphic relationships between the different hydrated minerals and the cratered plains units in which they are found. In this work we perform mineralogical and stratigraphic comparisons between units to test whether these extended units may be related, in order to establish a broad zone of alteration.

Dobrea, E. Z. Noe↗
NASA NTRS2013

Ridge Orientations of the Ridge-Forming Unit, Sinus Meridiani, Mars-A Fluvial Explanation

Imagery and MOLA data were used in an analysis of the ridge-forming rock unit (RFU) exposed in Sinus Meridiani (SM). This unit shows parallels at different scales with fluvial sedimentary bodies. We propose the terrestrial megafan as the prime analog for the RFU, and likely for other members of the layered units. Megafans are partial cones of fluvial sediment, with radii up to hundreds of km. Although recent reviews of hypotheses for the RFU units exclude fluvial hypotheses [1], inverted ridges in the deserts of Oman have been suggested as putative analogs for some ridges [2], apparently without appreciating The wider context in which these ridges have formed is a series of megafans [3], a relatively unappreciated geomorphic feature. It has been argued that these units conform to the megafan model at the regional, subregional and local scales [4]. At the regional scale suites of terrestrial megafans are known to cover large areas at the foot of uplands on all continents - a close parallel with the setting of the Meridiani sediments at the foot of the southern uplands of Mars, with its incised fluvial systems leading down the regional NW slope [2, 3] towards the sedimentary units. At the subregional scale the layering and internal discontinuities of the Meridiani rocks are consistent, inter alia, with stacked fluvial units [4]. Although poorly recognized as such, the prime geomorphic environment in which stream channel networks cover large areas, without intervening hillslopes, is the megafan [see e.g. 4]. Single megafans can reach 200,000 km2 [5]. Megafans thus supply an analog for areas where channel-like ridges (as a palimpsest of a prior landscape) cover the intercrater plains of Meridiani [6]. At the local, or river-reach scale, the numerous sinuous features of the RFU are suggestive of fluvial channels. Cross-cutting relationships, a common feature of channels on terrestrial megafans, are ubiquitous. Desert megafans show cemented paleo-channels as inverted topography [4] with all these characteristics.

Wilkinson, M. Justin↗
NASA NTRS2015

High Input Voltage, Silicon Carbide Power Processing Unit Performance Demonstration

A silicon carbide brassboard power processing unit has been developed by the NASA Glenn Research Center in Cleveland, Ohio. The power processing unit operates from two sources: a nominal 300 Volt high voltage input bus and a nominal 28 Volt low voltage input bus. The design of the power processing unit includes four low voltage, low power auxiliary supplies, and two parallel 7.5 kilowatt (kW) discharge power supplies that are capable of providing up to 15 kilowatts of total power at 300 to 500 Volts (V) to the thruster. Additionally, the unit contains a housekeeping supply, high voltage input filter, low voltage input filter, and master control board, such that the complete brassboard unit is capable of operating a 12.5 kilowatt Hall effect thruster. The performance of the unit was characterized under both ambient and thermal vacuum test conditions, and the results demonstrate exceptional performance with full power efficiencies exceeding 97%. The unit was also tested with a 12.5kW Hall effect thruster to verify compatibility and output filter specifications. With space-qualified silicon carbide or similar high voltage, high efficiency power devices, this would provide a design solution to address the need for high power electric propulsion systems.

Power↗
NASA NTRS2023

Measurement Report :Emission Factors of NH3 and NHx for Wildfires and Agricultural Fires in the United States

During the 2019 Fire Influence on Regional to Global Environments and Air Quality (FIREX-AQ) study, the NASA DC-8 carried out in situ chemical measurements in smoke plumes emitted from wildfires and agricultural fires in the contiguous United States. The DC-8 payload included a modified proton-transfer-reaction time-of-flight mass spectrometer (PTR-ToF-MS) for the fast measurement of gaseous ammonia (NH 3 ) and a high-resolution time-of-flight aerosol mass spectrometer (AMS) for the fast measurement of submicron particulate ammonium (NH 4 + ). We herein report data collected in smoke plumes emitted from 6 wildfires in the Western United States, 2 prescribed grassland fires in the Central United States, 1 prescribed forest fire in the Southern United States, and 66 small agricultural fires in the Southeastern United States. Smoke plumes contained double to triple digit ppb levels of NH 3 . In the wildfire plumes, a significant fraction of NH 3 had already been converted to NH 4 + at the time of sampling (≥2 h after emission). Substantial amounts of NH 4 + were also detected in freshly emitted smoke from corn and rice field fires. We herein present a comprehensive set of emission factors of NH 3 and NH x , with NH x = NH 3 + NH 4 + . Average NH 3 and NH x emission factors for wildfires in the Western United States were 1.86±0.75 g kg −1 and 2.47±0.80 g kg −1 of fuel burned, respectively. Average NH 3 and NH x emission factors for agricultural fires in the Southeastern United States were 0.89±0.58 and 1.74±0.92 g kg −1 , respectively. Our data show no clear inverse correlation between modified combustion efficiency (MCE) and NH 3 emissions. The observed NH 3 emissions were significantly higher than measured in previous laboratory experiments in the FIREX FireLab 2016 study.

Laura Tomsche↗
DOE OSTI2022

Split HPWHs as an Efficient Solution for Multifamily Buildings with In-Unit Water Heaters

A quarter of all housing units in the United States are found in multifamily buildings, but few efficiency innovations have been made to improve electric water heating systems in this building type. Domestic hot water in multifamily buildings can either be provided by a large central water heater or smaller in-unit water heaters. Integrated heat pump water heaters that are installed in single-family homes are often a poor fit for individual multifamily units because the water heaters are often located in small internal closets. This confined space can limit the airflow to the heat pump, and the cold exhaust air can cause discomfort and reduced efficiency. Split CO2 HPWHs separate the tank from the heat pump, which allows for installation location flexibility. Further, CO2 heat pumps can operate under colder ambient conditions, making them a better fit for multifamily units across a wide range of climate regions. As part of a larger project to characterize split HPWH performance, we evaluated the feasibility of installing an additional, parallel tank that could provide hot water to a second housing unit using a single CO2 heat pump. This approach would reduce the first costs of these more expensive units. Based on the high draw volume that we imposed on both tanks, the same heat pump may be able to support more tanks, depending on hot water usage. This paper will describe the split CO2 HPWH technology, how the two-tank system was controlled, and results from our laboratory evaluation.

CO2 HPWH↗
DOE OSTI2017

Which parameters might help to predict an impact on reactivity for mixed fissile units in a storage array?

Several studies have already been performed on mixed fissile units in storage arrays and concluded that the neutron spectrum of the fissile material, the shape of fissile units, the interstitial moderation and structural materials may have an impact on reactivity. For this paper, calculations are performed on a simplified infinite planar array with one level of fissile material units axially reflected by concrete. Fissile material is modelled by a cylinder shape centered in the array mesh selected (120 cm height and 60 cm pitch). Either air or interstitial moderation by water is modelled between the fissile units. Three parameters are studied: the fissile materials (with various moderation conditions), the cylinder dimension and the nature of the structural material. The main following conclusions can be drawn from these calculations. First, for several mixed-array cases, air-spaced mixed arrays present a high increase on reactivity whereas interstitial moderation between fissile units leads to no or little impact. Secondly, fissile unit shapes do not explain directly the mixing impact on reactivity. Thirdly, structural materials have an important impact on reactivity in mixed array (either an increase or a decrease) due to their absorbing and/or moderating properties either when air or interstitial moderation are modelled between fissile units. Fourthly, no simple parameter was found to predict the impact on reactivity of mixed array in all studied configurations. However, a comparison of different neutron spectrum parameters can help to predict the absence or potential presence of a 'mixing effect'. Indeed, if all parameters are similar, no 'mixing effect' is observed. But, if these parameters present differences, there might be a 'mixing effect'. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Stochastic Unit Commitment: Model Reduction via Learning

As weather-dependent renewable generation increases its share in the generation mix of most electric energy systems, a stochastic unit commitment becomes the natural day-ahead scheduling tool. However, such a tool is generally computationally intractable if a detailed uncertainty description is considered. Taking this into account, we proposed a learning method to make the stochastic unit commitment problem tractable. Here, recent advances in statistical learning and machine learning to address optimization problems can be advantageously applied to the rather intractable stochastic unit commitment problem. Considering these advances, we explore simple learning techniques to drastically reduce the size of a stochastic unit commitment problem without significantly altering its optimal solution. The considered stochastic unit commitment problem is formulated as a two-stage stochastic programming problem. The first stage represents commitment decisions, while the second one represents the operation conditions under different scenarios. Taking into account historical solved instances (or proxies for them), we reduce the size (measured by numbers of constraints and variables) of the stochastic unit commitment problem by (i) fixing unchanged binary variables and by (ii) eliminating inactive inequality constraints. Our numerical results show that the reduced problem generally requires significantly less time to solve while obtaining high-quality solutions, which are very close to or indistinguishable from the one obtained by solving the original problem. We use an Illinois 200-bus system to illustrate and characterize the performance of the proposed problem-reduction method.

42 ENGINEERING↗
DOE OSTI2023

Dispatch analysis of flexible power operation with multi-unit small modular reactors

The relevance of nuclear power plant flexible power operation (FPO) is rising due to increased penetration of variable renewables. Small Modular Reactors (SMRs) such as NuScale are envisaged to have multiple units on one site. This provides opportunities for coordinating FPO between units, but also introduces challenges as common services (e.g., refueling equipment) must be shared between units and fuel loadings may be standardized. It is therefore important to quantify whether FPO with SMRs is economically beneficial. Here, this paper quantifies the economics of FPO on different timescales to analyze refueling outages of such multi-unit SMRs. A 24-h price-taker profit maximization of SMR operation is first solved considering revenues from wholesale power and ancillary service (AS) markets. The results are then used to find the most profitable operation strategy over several years for multiple units at the site accounting for the physics and materials limits on NPP operation, including refueling outages. Results show a small but appreciable participation of nuclear into AS, contributing 4% of revenues. Due to the longer fuel cycle, over a decade of operation the units’ refueling outages drifted by 3 months, ultimately leading to refueling during summer.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2015

Measure Guideline. Five Steps to Implement the Public Housing Authority Energy-Efficient Unit Turnover Checklist

Five Steps to Implementing the PHA Energy Efficient Unit Turnover Package (ARIES, 2014) is a guide to prepare for the installation of energy efficient measures during a typical public housing authority unit turnover. While a PHA is cleaning, painting and readying a unit for a new resident, there is an opportunity to incorporate energy efficiency measures to further improve the unit's performance. The measures on the list are simple enough to be implemented by in-house maintenance personnel, inexpensive enough to be folded into operating expenses without needing capital budget, and fast enough to implement without substantially changing the number of days between occupancies, a critical factor for organizations where the demand for dwelling units far outweighs the supply. The following guide lays out a five step plan to implement the EE Unit Turnover Package in your PHA, from an initial Self-Assessment through to Package Implementation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Technoeconomic Analysis of Discrete and Unitized Reversible Fuel Cells for Energy Storage Applications

Reversible Fuel Cell (RFC) systems offer promising characteristics for stationary long duration energy storage applications. Two main configurations of RFC systems exist: discrete RFC systems and unitized RFC systems. While discrete RFC systems combine independent fuel cell and electrolyzer systems for energy storage, unitized RFC systems utilize a single electrochemical stack and might share balance of plant (BOP) components for both charging and discharging processes. While this configuration reduces upfront capital costs, challenges of unitized RFC designs include potential performance trade-offs due to dual-mode stack design and operational complexities across varying loads and operating conditions. Furthermore, these tradeoffs might be different for low-temperature PEM RFCs than for high-temperature reversible solid oxide cell systems. The goal of this project is to assess unitized RFC system potential in the context of long duration grid energy storage and HFTO's technical targets for different discrete fuel cell and electrolyzer technologies. This presentation presents preliminary review of state-of-the-art unitized RFC cells and assesses how they perform relative to HFTO's technical targets. It also presents literature-derived system configurations worth investigating. This review indicates that lab-scale unitized RFCs are making good progress towards meeting HFTO's technical targets.

HYDROGEN↗
DOE OSTI2022

Anisotropic yield models for lattice unit cell structures exploiting orthotropic symmetry

We report numerical homogenization enables efficient computational analysis and design of multiscale structures made of micro-architected materials including lattice unit cells. However, predicting yield is nontrivial because it requires accurate and efficient predictions of the maximum stress inside the homogenized unit cells. To address this challenge, we develop a macroscale anisotropic yield function for micro-architected materials. The yield function depends on the three-dimensional macroscale stress state and the parameters describing a family of micro-architectures, such as the radii of the struts in a lattice unit cell. To ensure accuracy, we determine the maximum stress using three-dimensional continuum finite-element analysis. To ensure efficiency, we construct surrogate models from the aforementioned high-fidelity results for yield prediction. To reduce simulation costs and surrogate modeling complexity, we leverage orthotropic symmetry commonly found in lattice unit cells. In this paper, we provide a thorough presentation of group representations and the systematic procedure to exploit orthotropic domain symmetry in homogenization and surrogate modeling. We illustrate the use of linear homogenization results to predict yield in specific unit cells without further simulations. We furthermore show that surrogate modeling presents a viable option for anisotropic yield prediction in a continuously parametrized family of micro-architectures. More specifically, despite the dimensionality and degree of nonlinearity in the maximum micro von Mises stress within the unit cell, the surrogate models can predict it with less than 5% error at least 90% of the time. Moreover, the largest under-prediction error, which is more critical than the over-prediction error, is typically less than 10%.

42 ENGINEERING↗
DOE OSTI2024

A novel electro-hydraulic unit design based on a shaftless integration of an internal gear machine and a permanent magnet electric machine

In recent years, increasingly stringent emission regulations have spurred an electrification trend in off-highway vehicle technology. To address challenges such as the high cost of power electronics components, limited battery capacity, and the substantial modifications required for the vehicles, there is a pressing need to develop high-speed, cost-effective, compact, and efficient electro-hydraulic units capable of powering vehicle functions. In response to these demands, this paper introduces an innovative morphology for an electro-hydraulic unit and outlines the integration method for a crescent-type internal gear machine with a permanent magnet synchronous electric machine. The proposed morphology aims to minimize component count through a shaftless solution while incorporating a cooling system that utilizes the same working fluid as the hydraulic machine. The design approach utilizes a genetic algorithm optimization process to maximize overall energy efficiency and compactness. Insights gained from the optimization results shed light on the relationship between key design parameters and unit performance, enhancing the understanding of this electro-hydraulic unit. A prototype of the unit was manufactured and tested, demonstrating a volumetric efficiency ranging from 81 % to 97 % at a maximum rotational velocity of the pinion of 6000 rpm. Finally, these results validate both the morphology and the design approach, indicating the feasibility of designing compact electro-hydraulic units that leverage hydraulic machines with higher maximum rotational velocities than commercially available counterparts as a mean to enhance efficiency and compactness.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2012

Synthesis, structure, and spectroscopic characterization of three uranyl phosphates with unique structural units

Single crystals of Zn{sub 4}(OH){sub 2}[(UO{sub 2})(PO{sub 4}){sub 2}(OH){sub 2}(H{sub 2}O)] (UZnP), Cs[(UO{sub 2})(HPO{sub 4})NO{sub 3}] (UCsP), and In{sub 3}[(UO{sub 2}){sub 2}(PO{sub 4}){sub 4}OH(H{sub 2}O){sub 6}].2H{sub 2}O (UInP) were obtained from hydrothermal reactions and have been structurally and chemically characterized. UZnP crystallizes in space group Pbcn, a=8.8817(7), b=6.6109(5), c=19.569(1) A; UCsP crystallizes in P-1, a=7.015(2), b=7.441(1), c=9.393(2) A, {alpha}=72.974(2), {beta}=74.261(2), {gamma}=79.498(2); and UInP crystallizes in P-1, a=7.9856(5), b=9.159(1), c=9.2398(6) A {alpha}=101.289(1), {beta}=114.642(1), {gamma}=99.203(2). The U{sup 6+} cations are present as (UO{sub 2}){sup 2+} uranyl ions coordinated by five O atoms to give pentagonal bipyramids. The structural unit in UZnP is a finite cluster containing a uranyl pentagonal bipyramid that shares corners with two phosphate tetrahedra. The structural unit in UCsP is composed of uranyl pentagonal bipyramids with one chelating nitrate group that are linked into chains by three bridging hydrogen phosphate tetrahedra. In UInP, the structural unit contains pairs of edge-sharing uranyl pentagonal bipyramids with two chelating phosphate tetrahedra that are linked into chains through two bridging phosphate tetrahedra. Indium octahedra link these uranyl phosphate chains into a 3-dimensional framework. All three compounds exhibit unique structural units that deviate from the typical layered structures observed in uranyl phosphate solid-state chemistry. - Graphical abstract: Three new uranyl phosphates with unique structural units are reported. Black-Small-Square Highlights: Black-Right-Pointing-Pointer Three new uranyl phosphates have been synthesized hydrothermally. Black-Right-Pointing-Pointer Single crystal analyses reveal unique structural units. Black-Right-Pointing-Pointer The dimensionality of these compounds deviate from typical U{sup 6+} layered structures.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Functionalization of SBA-15 mesoporous silica by Cu-phosphonate units: Probing of synthesis route

Mesoporous silica SBA-15 containing propyl-copper phosphonate units was investigated. The structure of mesoporous samples was tested by N{sub 2} isothermal sorption (BET and BHJ analysis), TEM microscopy and X-Ray scattering. Quantitative analysis EDX has given information about proportions between component atoms in the sample. Quantitative elemental analysis has been carried out to support EDX. To examine bounding between copper atoms and phosphonic units the Raman spectroscopy was carried out. As a support of Raman scattering, the theoretical calculations were made based on density functional theory, with the B3LYP method. By comparison of the calculated vibrational spectra of the molecule with experimental results, distribution of the active units inside silica matrix has been determined. - Graphical abstract: The present study is devoted to mesoporous silica SBA-15 containing propyl-copper phosphonate units. The species were investigated to confirm of synthesis procedure correctness by the micro-Raman technique combined with DFT numerical simulations. Complementary research was carried out to test the structure of mesoporous samples. - Highlights: • SBA-15 silica functionalized with propyl-copper phosphonate units was synthesized. • Synthesis efficiency probed by Raman study supported with DFT simulations. • Homogenous distribution of active units was proved. • Synthesis route enables precise control of distance between copper ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗