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All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

QMU as an Approach to Strengthening the Predictive Capabilities of Complex Models

Complex systems are made up of multiple interdependent parts, and the behavior of the entire system cannot always be directly inferred from the behavior of the individual parts. They are nonlinear and system responses are not necessarily additive. Examples of complex systems include energy, cyber and telecommunication infrastructures, human and animal social structures, and biological structures such as cells. To meet the goals of infrastructure development, maintenance, and protection for cyber-related complex systems, novel modeling and simulation technology is needed. Sandia has shown success using M&S in the nuclear weapons (NW) program. However, complex systems represent a significant challenge and relative departure from the classical M&S exercises, and many of the scientific and mathematical M&S processes must be re-envisioned. Specifically, in the NW program, requirements and acceptable margins for performance, resilience, and security are well-defined and given quantitatively from the start. The Quantification of Margins and Uncertainties (QMU) process helps to assess whether or not these safety, reliability and performance requirements have been met after a system has been developed. In this sense, QMU is used as a sort of check that requirements have been met once the development process is completed. In contrast, performance requirements and margins may not have been defined a priori for many complex systems, (i.e. the Internet, electrical distribution grids, etc.), particularly not in quantitative terms. This project addresses this fundamental difference by investigating the use of QMU at the start of the design process for complex systems. Three major tasks were completed. First, the characteristics of the cyber infrastructure problem were collected and considered in the context of QMU-based tools. Second, UQ methodologies for the quantification of model discrepancies were considered in the context of statistical models of cyber activity. Third, Bayesian methods for optimal testing in the QMU framework were developed. This completion of this project represent an increased understanding of how to apply and use the QMU process as a means for improving model predictions of the behavior of complex systems.

Gray, Genetha Anne↗
DOE OSTI2018

Integrated Pre-Feasibility Assessment for a Northern Michigan Basin CarbonSAFE CO 2 Storage Complex

One of the key gaps in the critical path toward carbon capture and storage (CCS) deployment is the development of commercial-scale (50+ million metric tons carbon dioxide [CO2]) geologic storage sites for CO 2 from industrial sources. There has been relatively little effort by the private sector to identify and certify (i.e., regulatory permit) geologic storage sites that are capable of storing commercial-scale volumes of CO 2 , primarily because of the lack of immediate economic incentives. As a result, commercial-scale CO 2 sources that want to develop CCS projects face the risk of not finding a suitable saline storage site for their captured CO 2 . Carbon Storage Assurance Facility Enterprise (CarbonSAFE) is a U.S. Department of Energy (DOE)-sponsored effort to develop an integrated CCS storage complex constructed and permitted for operation in the 2025 timeframe over a series of sequential phases of development: Integrated CCS Pre-Feasibility, Storage Complex Feasibility, Site Characterization, and Permitting and Construction. Subject to availability of funds, a series of funding opportunity announcements (FOAs) are planned to accomplish this mission. This document describes a project that addresses DOE FOA-1584 Phase I: Integrated Carbon Capture and Storage (CCS) Pre-Feasibility. The objective of this project was to take the first step in developing an integrated commercial geologic CO 2 storage complex in the Northern Michigan Basin, herein referred to as the CarbonSAFE – Northern Michigan Basin (CS-NMB) storage complex. This includes demonstrating that the storage sites within the complex have the potential to store more than 50 million metric tons (MMT) of industrially-sourced CO 2 emissions safely, permanently and economically. To achieve the overall objective of the Phase I pre-feasibility study, FOA-1584 required three activities: • Perform a high-level technical sub-basinal evaluation to identify a potential storage complex with storage site(s), including a description of the geology and risks associated with the potential storage site; identify and evaluate potential CO 2 sources. • Develop a plan for the storage complex and storage site(s) including a strategy that would enable an integrated capture and storage project to be economically feasible and publicly acceptable. • Form a CCS coordination team capable of addressing regulatory, legislative, technical, public policy, commercial, financial, etc. challenges specific to commercial-scale deployment of the CO 2 storage project.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

AEOLUS: Advances in Experimental Design, Optimal Control, and Learning for Uncertain Complex Systems

Sustained advances in the mathematics of modeling and simulation have resulted in the capability today for routine simulation of a number of large scale complex DOE-relevant systems. As remarkable as this capability for solving the so-called forward problem is, it is typically only the first step-an inner loop within an outer loop that explores the simulation model's parameter space and decision space to characterize uncertainty in the model's predictions, learn unknown model parameters from data, design the most informative experiments, determine optimal control strategies, and create optimal designs. Broadly, what unifies all of these outer loop problems is that they are, in one form or another, optimization problems over parameter/control/design space that are constrained by complex uncertain models. To fully realize the power of scientific simulation as a basis for scientific discovery, technological innovation, and rational decision-making, it is imperative to move beyond simulation to tackle the outer loop of optimization for learning from data, experimental design, and control with complex uncertain models. When the models under consideration are large-scale and complex, and when the optimization variable and uncertain parameter spaces are high (or infinite) dimensional, this constitutes a grand challenge of the highest order, and is intractable with conventional methods. To overcome these challenges, the AEOLUS Center was established to develop a unified mathematical, computational, and statistical framework for (1) Learning predictive models from complex data via Bayesian inference and optimization, and (2) Optimizing experiments, processes, and designs using the resulting uncertain models. These problems are intractable with conventional methods, for several reasons: (1) The simulation problems that govern the inner loops of the optimization problems are expensive to execute (due to severe nonlinearity, heterogeneity, multiphysics/multiscale coupling); (2) The optimization variable and uncertain parameter spaces are high dimensional, often stemming from discretizations of infinite dimensional fields such as initial conditions, sources, or material properties. We argue that the key to overcoming these challenges is to develop new mathematical, computational, and statistical methods that exploit the structure of the Bayesian inference and optimization problems mediated by their underlying complex uncertain models. This structure includes the regularity, sparsity, geometry, low intrinsic dimensionality, and multifidelity nature of the maps from uncertain parameter/optimization variable spaces to the specific objectives targeted: Bayesian inference, optimal experimental design, and optimal control design. Black box methods developed as generic tools are incapable of exploiting this structure. To be successful, we must create, integrate, and cross-fertilize ideas across multiple areas of applied math--including approximation theory, Bayesian inference, data science, experimental design, information theory, machine learning, model reduction, optimal control theory, parallel algorithms, PDE-constrained optimization, randomized algorithms, stochastic optimization, and uncertainty quantification--all while exploiting the structure of the problems at hand. With this goal in mind, we have marshaled a team of leading authorities in these areas. While the methods we develop will be broadly applicable across a wide spectrum of DOE problems in which experiments inform models and the systems those models describe must be optimized under uncertainty, we have chosen a specific area, advanced manufacturing and materials, to drive our work. AMM is characterized by complex models across multiple scales, and is a rich source of challenging problems in inference, experimental design, and optimal control, requiring multifaceted and integrated advances in applied mathematics. As such, AMM serves as an excellent vehicle to motivate and demonstrate the advances in applied mathematics developed by our center.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Impact of Actinide Complexation on Ligand Radiolysis

Although the actinides boast many unique physical and chemical properties, their inherent susceptibility to radioactive decay are what make them truly interesting elements to study. The absorption of ionizing radiation from actinide decay leads to the formation of a variety of transient and steady-state radicals, ions, and molecular radiolysis products that can lead to significant changes in the surrounding environment, and ultimately dictate steady-state actinide redox distributions and the longevity of molecules designed for actinide complexation. Radiolysis of the latter leads to complexant destruction and the concomitant formation of degradation products that can complicate actinide studies and processes. However, the radiation chemistry of most actinide complexants have been studied in the absence of the actinides they were designed to complex, which can lead to inaccurate conclusions on longevity and degradation product distributions, as metal ion complexation has been historically shown to influence a ligand’s radiolytic behavior. Consequently, bridging this knowledge gap is important for actinide science. Here, I will discuss the impact of actinide complexation on the steady-state and time-resolved radiation-induced reactivity of a variety of complexants, including, tributyl phosphate (TBP) and N,N,N',N'-tetraoctyl diglycolamide (TODGA) .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Fabrication and Testing of Complex Silicon Carbide Composite Structures

The ability to fabricate larger complex silicon carbide composites is an enabling technology for advanced reactors. Processing techniques to make complex SiC/SiC structures must be versatile enough to facilitate fabrication of both very large components (>1 m), as well as very small feature sizes (<1 mm), minimize the amount of machining required to complete the final part, and must also provide composite material with similar performance to bulk properties previously established for planar SiC/SiC composite material. This paper presents results on fabrication of complex silicon carbide structures and targeted testing aimed specifically at understanding how complex features impact composite performance. Silicon carbide (SiC) and silicon carbide matrix, silicon carbide fiber-reinforced composites (SiC/SiC) are a strong candidate for cladding and core structure used in advanced reactor concepts such as General Atomics' (GA) Energy Multiplier Module (EM{sup 2}) as well as accident tolerant fuel (ATF) in LWRs. SiC retains its strength up to very high temperatures, is stable under irradiation, and shows favorable neutronics and oxidation resistance compared to alloy alternatives. However, unlike metals, SiC cannot be easily machined, formed or welded to make the more complex core components needed to fully realize the benefits of advanced high temperature reactors. TEP processing provides an appealing route to achieving SiC/SiC composite structures with enhanced feature complexity. This is a critical development in the maturation of SiC/SiC for in-core structural materials in advanced reactors. This processing route provides an avenue to make large, dense, complex structures. Experiments have shown retention of strength and pseudo-ductility with hole spacing as small as 4 mm with potential for still smaller feature spacing. The results indicate that feature spacing is not limited by processing effects, but instead by the fiber architecture. The lower limit of feature spacing will likely have implications on potential core loading limits in advanced nuclear reactors utilizing SiC/SiC. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2011

Two lead(II) 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate complexes exhibiting different topologies and fluorescent properties

The reactions of PbCl{sub 2} with 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (H{sub 3}iso) gave two complexes [Pb(H{sub 2}iso){sub 2}(H{sub 2}O)]{sub n} (1) and [Pb(Hiso)(H{sub 2}O)]{sub n} (2), which were characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray diffraction analysis. The two complexes display different topologies. 1 shows a three-dimensional framework with the Schlaefli symbol (4.8{sup 5})(4.8{sup 2}) no matter if the weak Pb-O bonds are included or not. However, 2 presents a 3,3-connected two-dimensional sheet with the Schlaefli symbol (4.8{sup 2})(4.8{sup 2}) based on the calculation of only the normal Pb-O bonds and a 5,5-connected 3D network with the Schlaefli symbol (4{sup 15}.6{sup 4})(4{sup 4}.6{sup 8}.8{sup 2}) when the weak Pb-O bonds are also included. The fluorescent studies reveal an emission attributed to intraligand emission for 1 and an emission assigned to LMCT for 2. -- Graphical abstract: The reactions of PbCl{sub 2} with 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (H{sub 3}iso) gave two complexes [Pb(H{sub 2}iso){sub 2}(H{sub 2}O)]{sub n} (1) and [Pb(Hiso)(H{sub 2}O)]{sub n} (2), which display different topologies and fluorescent properties. Display Omitted Highlights: {yields} Two Pb(II) complexes were prepared from the reactions of PbCl{sub 2} with the same ligand. {yields} The two title complexes display different topologies. {yields} Both normal and weak Pb-O bonds are discussed in the manuscript.{yields} The title two complexes show different fluorescent properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Luminescent lanthanide complexes with 4-acetamidobenzoate: Synthesis, supramolecular assembly via hydrogen bonds, crystal structures and photoluminescence

Four new luminescent complexes, namely, [Eu(aba){sub 2}(NO{sub 3})(C{sub 2}H{sub 5}OH){sub 2}] (1), [Eu(aba){sub 3}(H{sub 2}O){sub 2}].0.5 (4, 4'-bpy).2H{sub 2}O (2), [Eu{sub 2}(aba){sub 4}(2, 2'-bpy){sub 2}(NO{sub 3}){sub 2}].4H{sub 2}O (3) and [Tb{sub 2}(aba){sub 4}(phen){sub 2}(NO{sub 3}){sub 2}].2C{sub 2}H{sub 5}OH (4) were obtained by treating Ln(NO{sub 3}){sub 3}.6H{sub 2}O and 4-acetamidobenzoic acid (Haba) with different coligands (4, 4'-bpy=4, 4'-bipyridine, 2, 2'-bpy=2, 2'-bipyridine, and phen=1, 10-phenanthroline). They exhibit 1D chains (1-2) and dimeric structures (3-4), respectively. This structural variation is mainly attributed to the change of coligands and various coordination modes of aba molecules. Moreover, the coordination units are further connected via hydrogen bonds to form 2D even 3D supramolecular networks. These complexes show characteristic emissions in the visible region at room temperature. In addition, thermal behaviors of four complexes have been investigated under air atmosphere. The relationship between the structures and physical properties has been discussed. - Graphical abstract: Structure variation of four complexes is attributed to the change of coligands and various coordination modes of aba molecules. Moreover, they show characteristic emissions in the visible region. Highlights: > Auxiliary ligands have played the crucial roles on the structures of the resulting complexes. > Isolated structure units are further assembled via H-bonds to form supramolecular networks. > These solid-state complexes exhibit strong, characteristic emissions in the visible region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Synthesis, structure, solid-state thermolysis, and thermodynamic properties of new heterometallic complex Li{sub 2}Co{sub 2}(Piv){sub 6}(NEt{sub 3}){sub 2}

The reaction of lithium pivalate, polymeric cobalt pivalate [Co(Piv){sub 2}]{sub n}, and triethylamine in THF at 60 {sup o}S afforded the new heterometallic antiferromagnetic complex Li{sub 2}Co{sub 2}(Piv){sub 6}(NEt{sub 3}){sub 2} (2). The molecular and crystal structure of complex 2 was established and its magnetic behavior was studied. The vaporization and solid-state thermolysis of 2 were investigated. The thermodynamic characteristics of complex 2 were determined. The results of the present study show that complex 2 can be used as a potential molecular precursor for the synthesis of thin films of lithium cobaltate LiCoO{sub 2}. - Graphical abstract: The solid-state thermolysis, study of the vaporization process, and temperature dependence of S{sub p} for the new heterometallic complex Co{sub 2}Li{sub 2}(Piv){sub 6}(NEt{sub 3}){sub 2} were performed. Decomposition of Co{sub 2}Li{sub 2}(Piv){sub 6}(NEt{sub 3}){sub 2} results in the formation of LiCoO{sub 2}.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Metal coordination architectures of N-propionyl-1-hydroxy-2-naphthoylhydrazide: From metalladiazamacrocycles to trinuclear complexes

Two metalladiazamacrocycles, 24-membered octanuclear [Mn{sub 8}(pnhz){sub 8}(DMF){sub 5}(MeOH){sub 3}]2DMF 3.5MeOH (1) and 18-membered hexanuclear [Fe{sub 6}(pnhz){sub 6}(DMF){sub 6}] (2), and two linear trinuclear complexes, [Cu{sub 3}(pnhz){sub 2}(Py){sub 6}] 2Py (3) and [Ni{sub 3}(pnhz){sub 2}(Py){sub 4}] (4), have been synthesized based on a trianionic pentadentate bridging ligand N-propionyl-1-hydroxy-2-naphthoylhydrazide (H{sub 3}pnhz). The complexes are characterized by elemental analysis, IR, UV-vis spectroscopy and single-crystal X-ray diffraction. The nature of metal ions and steric effect of N-propionyl-1-hydroxy-2-naphthoylhydrazide ligand play key roles in the formation of complexes with different nuclearity. Complexes 1, 2 and 3 exhibit antiferromagnetic coupling interactions between the metal centers. - Graphical Abstract: One 24-membered octanuclear and one 18-membered hexanuclear metalladiazamacrocycles as well as two linear trinuclear complexes have been reported from a trianionic pentadentate bridging ligand N-propionyl-1-hydroxy-2-naphthoylhydrazide (H{sub 3}pnhz).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Large-Area Lasing in Nanoscale Complex Media: The Critical Role of Local Dielectric Environment

Controlling how electromagnetic waves interact with complex media is critical for applications in imaging and focusing. Such lightwave interactions with complex media can lead to dramatic optical effects like lasing. While much work in random lasing focus on understanding how gain and scattering co-operatively generate lasing, little work has focused on how to manipulate the lasing threshold without modifying the structural disorder. Here, a simple, mostly unexplored, strategy is demonstrated that employs atomic layer deposition (ALD) to tune the local near-field environment while preserving the underpinning disorder—controlling lasing in a nanoscale complex medium on a large scale (>cm 2 ). The nanoscale complex medium is a quasi-2D system of coupled zinc oxide nanospheres with overall thickness deep in the sub-wavelength regime (≈λ/4). Near-ultraviolet femtosecond spectroscopy probes the broadband response of the gain nanomaterial, details how ALD process fundamentally modifies the fast-picosecond and slow-nanosecond carrier dynamics, and informs on the relevant timescales critical for lasing. Full-field electromagnetic simulations provide critical insights about how near-field dielectric environment modifies the nanostructure's scattering cross-section, which ultimately results in enhanced lasing. Importantly, these results highlight a simple path to control how electromagnetic waves interact in a complex medium, a key step toward large-scale implementation of complex lasers.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Characterization of Ce SUP 3+-tributyl phosphate coordination complexes produced by fused droplet electrospray ionization with a target capillary

Coordination complexes containing Ce(III) and tri-n-butyl phosphate (TBP) in the 1+, 2+ and 3+ charge states were generated using desorption electrospray ionization (DESI) mass spectrometry, in which the analyte solutions were supplied via a target capillary orthogonally situated with respect to the electrospray. Comparison with direct electrospray (ESI) showed that the same coordination complexes were produced in each experiment, and could be described by the general formula [Ce(NO3)m=0-2(TBP)n](3-m)+. This result indicates that DESI has utility for measuring metal speciation for metal ligand solutions where the gas-phase complexes generated by ESI have been correlated with solution speciation. Such an application would be useful for analyses where it is desirable to limit the total amount of metal being handled, or that have solvent systems that are not readily amenable to ESI. Both the direct ESI and DESI mass spectra showed similar trends with respect to the TBP:Ce ratio, viz. high values tend to favor formation of a larger fraction of the 1+ species, and the 2+ and 3+ species become relatively more important as the ratio is decreased. Within individual charge state ion envelopes, lower TBP:Ce ratios produce coordination complexes with fewer ligands, a trend also seen using both approaches. These trends again point toward strong similarity between the direct ESI and DESI analyses of the metal-ligand solutions. The DESI experiments were less sensitive for measuring the coordination complexes compared to the direct ESI experiments, by a factor of 10 - 100 depending on whether minimum detectable concentration or absolute ion abundances were considered. Nevertheless, mid-picomolar quantities of coordination complexes were measured using the target capillary, indicating that sensitivity would be sufficient for measuring species in many industrial separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of Quantum States Based on Creation Complexity

Abstract The creation complexity of a quantum state is the minimum number of elementary gates required to create it from a basic initial state. The creation complexity of quantum states is closely related to the complexity of quantum circuits, which is crucial in developing efficient quantum algorithms that can outperform classical algorithms. A major question unanswered so far is what quantum states can be created with a number of elementary gates that scales polynomially with the number of qubits. In this work, it is first shown that for an entirely general quantum state it is exponentially hard (requires a number of steps that scales exponentially with the number of qubits) to determine if the creation complexity is polynomial. Then, it is shown that it is possible for a large class of quantum states with polynomial creation complexity to have common coefficient features such that, given any candidate quantum state, an efficient coefficient sampling procedure can be designed to determine if the state belongs to the class or not with arbitrarily high success probability. Consequently, partial knowledge of a quantum state's creation complexity is obtained, which can be useful for designing quantum circuits and algorithms involving such a state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Mercury Complexation with Dissolved Organic Matter Released from Thirty-Six Types of Biochar

Previous studies show mercury (Hg) can be effectively removed from solution by biochar, but limited attention was paid on the complexation between Hg and components released from biochars, e.g. dissolved organic matter (DOM). Here, aqueous data from batch-style experiments were modeled using PHREEQC, incorporating thermodynamic constants between Hg and DOM, which was assumed to be composed of thiol, carboxylic, and phenolic functional groups. Modelling results suggest that > 99% Hg complexed with thiol groups in DOM. The modelled concentrations of Hg–DOM complexes from low-T (low-temperature, 300°C) biochars were greater than from high-T (600°C) biochars. The concentrations of Hg–DOM complexes were lower in wood-based than in agricultural residue- and manure-based biochars. Hg–DOM complexes may affect Hg speciation, bioavailability, transport, and methylation processes. This research describes a method to evaluate Hg–DOM interactions, and the results indicate extra caution regarding Hg–DOM complex formation is required in the selection of biochar for Hg remediation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Dichlorosilylene–hydrogen chloride complex: direct IR spectroscopic detection in argon matrix

A 1: 1 donor–acceptor complex between SiCl{sub 2} and HCl was detected by matrix IR spectroscopy. The existence of the complex was previously predicted theoretically in the course of analysis of mechanisms of chemical vapor deposition (CVD) processes involving chlorosilanes. The quantum chemical calculations at the G4(MP{sub 2}) level confirmed the possibility of formation of only one stable complex upon the reaction of SiCl{sub 2} with HCl. In addition to the complex of the simplest composition, complexes of SiCl{sub 2} with HCl associates were observed upon matrix annealing. The only product formed upon the photolysis of the complexes of all types was trichlorosilane, a product of silylene insertion into the H–Cl bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Polymer nanoparticles of N-vinylpyrrolidone loaded with an organic aminonitroxyl platinum (IV) complex. Characterization and investigation of their in vitro cytotoxicity

The conditions for obtaining stable aqueous solutions of a lipophilic aminonitroxyl platinum complex, namely, e-amine-d-(4-amino-2,2,6,6-tetramethylpiperidine 1-oxyl)-a, f-bis(octanoato)-b, c-dichloroplatinum(IV), by means of its encapsulation into nanoparticles of copolymers of N-vinylpyrrolidone with triethylene glycol dimethacrylate with various monomer compositions and topologies were found. Aqueous solutions of the complex encapsulated into polymer particles were investigated by dynamic light scattering, the temperature dependence of nanostructure sizes was studied. Transmission electron microscopy established that the hybrid nanostructures are core—shell particles, in which the platinum complex forms small clusters (∼4 nm). The parameters of ESR spectra of aqueous dispersions indicate a high mobility of nitroxyl contained in hybrid nanostructures. Voltammetric measurements demonstrate a similarity of the redox reactions related to the free radical fragment of the aminonitroxyl Pt{sup IV} complex and of the 4-acetylamino-2,2,6,6-tetramethylpiperidine 1-oxyl radical. Polymer products containing the platinum complex were studied by IR spectroscopy, TGA, and DSC. The cytotoxicity index (IC{sub 50}) of the free and the encapsulated complex was determined for HeLa tumor cells. The cytotoxicity of the latter (IC{sub 50} 47–205 nmol L{sup −1}) depends on the monomeric composition of the nanoparticles and the incubation time.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Copper complexes: cytotoxicity and transport possibilities

A copper complex with N-(5,6-dihydro-4H-1,3-thiazin-2-yl)benzamide was synthesized for the first time and characterized by {sup 1}H NMR spectroscopy, LETDY mass spectrometry, and elemental analysis. A comparative study of the obtained complex and copper 2-aminopyrimidine complex was performed by flow cytometry on normal lymphocytes and Jurkat cells. Complexes with radionuclides {sup 64,67}Cu (with and wihout a carrier) were prepared, and distribution of the labeled complexes in the organs of mice was considered. Packing in carboxymethylcellulose-based microgels was proposed as a transport form for the complexes. The results show a promise of the obtained materials as potential radiopharmaceutical agents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Cryo-EM Structures Reveal Mechanism and Inhibition of DNA Targeting by a CRISPR-Cas Surveillance Complex

Prokaryotic cells possess CRISPR-mediated adaptive immune systems that protect them from foreign genetic elements, such as invading viruses. Here, a central element of this immune system is an RNA-guided surveillance complex capable of targeting non-self DNA or RNA for degradation in a sequence- and site-specific manner analogous to RNA interference. Although the complexes display considerable diversity in their composition and architecture, many basic mechanisms underlying target recognition and cleavage are highly conserved. Using cryoelectron microscopy (cryo-EM), we show that the binding of target double-stranded DNA (dsDNA) to a type I-F CRISPR system yersinia (Csy) surveillance complex leads to large quaternary and tertiary structural changes in the complex that are likely necessary in the pathway leading to target dsDNA degradation by a trans-acting helicase-nuclease. Comparison of the structure of the surveillance complex before and after dsDNA binding, or in complex with three virally encoded anti-CRISPR suppressors that inhibit dsDNA binding, reveals mechanistic details underlying target recognition and inhibition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Synergistic foam stabilization and transport improvement in simulated fractures with polyelectrolyte complex nanoparticles: Microscale observation using laser etched glass micromodels

Inaccessibility to direct pore scale observation in hydrocarbon recovery of tight shale formations poses a great challenge to water-energy nexus initiatives and necessitates the use of high throughput technologies to emulate environmentally friendly processes. Herein, we employ a precise glass micromodel fabrication and visualization method to isolate the supercritical CO 2 bubbles surrounded by CO 2 -water lamella prepared in saline produced water stabilized with molecular complexation of zwitterionic surfactants (ZS) and polyelectrolyte complex nanoparticles (PECNP). The Selective Laser Enhanced Etching (SLE) technique was selected for micromodel simulation of high-pressure flow. Two representative designs, (1) fracture/micro-crack network 28 and (2) fracture/matrix were etched on fused silica glass with a laser printing machine and scCO 2 foam was injected to study the foamability, propagation, stability, and fluid loss properties. The highly monodispersed and uniformly distributed array of scCO 2 bubbles were detected in flow of scCO 2 foam in highly saline brine containing ionic complexes of positively charged PECNPs and ZS, whereas foam flow with the lamella containing ZS in fractures offered a noticeably large and polydisperse array of scCO 2 bubbles. scCO 2 bubble motion and deformation were traced, and local description of foam flow was visually examined. The confined array of scCO 2 bubbles stabilized by ZS in microcracks was affected by bubble growth and coalescence, whereas the super-populated array of monodispersed scC O2 bubbles with lamella containing complexes of PECNP and ZS were able to fill the channels with stable configurations within the timeframe of comparative stability measurements. The ability of complex fluid to prevent the formation damage was evaluated through fluid loss visualization in micromodels. Probing scCO 2 foam transport in homogenous porous media revealed smaller volume leak-off for scCO 2 foam containing PECNP-ZS ionic complexes.

04 OIL SHALES AND TAR SANDS↗