Techno-Economic Analysis of a Carbon Molecular Sieve-Based Xylene Isomer Purification Process
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Tracking Molecular Transport Across Oil/Aqueous Interfaces: Insight into “Antagonistic” Binding in Solvent Extraction
Liquid/liquid (L/L) interfaces play a key, yet poorly understood, role in a range of complex chemical phenomena where time-evolving interfacial structures and transient supramolecular assemblies act as gatekeepers to function. Here, for this study, we employ surface-specific vibrational sum frequency generation combined with neutron and X-ray scattering methods to track the transport of dioctyl phosphoric acid (DOP) and di-(2-ethylhexyl) phosphoric acid (DEHPA) ligands used in solvent extraction at buried oil/aqueous interfaces away from equilibrium. Our results show evidence for a dynamic interfacial restructuring at low ligand concentrations in contrast to expectation. These time-varying interfaces arise from the transport of sparingly soluble interfacial ligands into the neighboring aqueous phase. These results support a proposed “antagonistic” role of ligand complexation in the aqueous phase that could serve as a holdback mechanism in kinetic liquid extractions. These findings provide new insights into interfacially controlled chemical transport at L/L interfaces and how these interfaces vary chemically, structurally, and temporally in a concentration-dependent manner and present potential avenues to design selective kinetic separations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Implementation of Genetic Algorithms to Optimize Metal–Organic Frameworks for CO 2 Capture
Metal-organic frameworks (MOFs) are promising materials for CO 2 capture with the potential to use less energy than current industrial CO 2 capture methods. MOFs are highly versatile sorbents, and there is an almost unlimited number of MOFs that could be synthesized. In this work, we used a genetic algorithm (GA) and grand canonical Monte Carlo (GCMC) simulations to efficiently search for high-performing MOFs for CO 2 capture. We analyzed the effects of important GA parameters, including the mutation probability, the number of MOFs per generation and the number of GA generations, on the GA performance. Here, we performed GCMC simulations on-the-fly during the GA procedure to determine the performance of proposed MOFs and optimized their structures using multiple objective functions across different topologies. The GA was able to determine top-performing MOFs balancing CO 2 selectivity versus working capacity and reduced the cost of molecular simulations by a factor of 25 versus brute-force screening of an entire database of structures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Tunable Ion Transport with Freestanding Vermiculite Membranes
Membranes integrating two-dimensional (2D) materials have emerged as a category with unusual ion transport and potentially useful separation applications in both aqueous and nonaqueous systems. The interlayer galleries in these membranes drive separation and selectivity, with specific transport properties determined by the chemical and structural modifications within the inherently different interlayers. Here, in this work, we report an approach to tuning interlayer spacing with a single source material–exfoliated and restacked vermiculite with alkanediamine cross-linkers–to both control the gallery height and enhance the membrane stability. The as-prepared cross-linked 2D vermiculite membranes exhibit ion diffusivities tuned by the length of the selected diamine molecule. The 2D nanochannels in these stabilized vermiculite membranes enable a systematic study of confined ionic transport.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Quantitative Determination of Metal Ion Adsorption on Cellulose Nanocrystals Surfaces
Nanocellulose is a bio-based material that holds significant potential in the field of water purification. Of particular interest is their potential use as a key sorbent material for the removal of metal ions from solution. However, the structure of metal ions adsorbed onto cellulose surfaces is not well understood. The focus of this work is to determine quantitatively the three-dimensional distribution of metal ions of different valencies surrounding negatively charged carboxylate functionalized cellulose nanocrystals (CNCs) using anomalous small-angle X-ray scattering (ASAXS). These distributions can affect the water and ionic permeability in these materials. The data show that increasing the carboxylate density on the surface of the CNCs from 740 to 1100 mmol/kg changed the nature of the structure of the adsorbed ions from a monolayer into a multilayer structure. The monolayer was modeled as a Stern layer around the CNC nanoparticles, whereas the multilayer structure was modeled as a diffuse layer on top of the Stern layer around the nanoparticles. Within the Stern layer, the maximum ion density increases from 1680 to 4350 mmol of Rb + /(kg of CNC) with the increase in the carboxylate density on the surface of the nanoparticles. Additionally, the data show that CNCs can leverage multiple mechanisms, such as electrostatic attraction and the chaotropic effect, to adsorb ions of different valencies. By understanding the spatial organization of the adsorbed metal ions, the design of cellulose-based sorbents can be further optimized to improve the uptake capacity and selectivity in separation applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Enhancing the distribution grid resilience using cyber-physical oriented islanding strategy
The increasing penetration of distributed generations enables an innovative operation paradigm that allows islanded operation to enhance the resilience of the distribution grid. In this study, a cyber-physical oriented islanding strategy is proposed by coordinating centralised and distributed control to achieve seamless islanding transition and operational flexibility in emergency conditions. A cyber-physical control structure is developed to mitigate various disturbances (e.g. emergencies or fluctuations) according to different operation conditions. Specifically, the distributed fault isolation and seamless islanding transition are coordinated to mitigate the outage caused by unplanned islanding, while a secondary control is proposed to support primary control by reducing the power fluctuations during islanded operation. With a rapid response speed, the local cyber-physical devices are coordinated to accomplish islanding separation by selecting a feasible islanded area even under an unplanned islanding situation. A field test was conducted on a practical distribution network in China, and the results demonstrated the effectiveness and feasibility of the proposed islanding strategy.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Mechanism of monovalent and divalent ion mobility in Nafion membrane: An atomistic simulation study
Polymer cation exchange membranes (CEMs) are widely used in water treatment processes. The fundamental factors that control the separation and selectivity of cations with different valences in CEMs are not fully understood. In this study, we use atomistic molecular dynamics simulations to investigate the underlying molecular mechanisms that control the mobility of cations with different valences in Nafion membranes. Our results indicate structural differences in binding of monovalent and divalent cations, which gives rise to differences in ion diffusion in Nafion. Monovalent cations are shown to be “territorially” bound, i.e., bound while partially hydrated, to the fixed charge groups whereas divalent cations are shown to be “site” bound, i.e., bound while fully dehydrated, to the charge groups on the polymer. This difference in binding structure gives rise to differences in transport characteristics of cations in Nafion.
Chemistry↗
Engineering Li/Na selectivity in 12-Crown-4–functionalized polymer membranes
Significance Lithium is a key ingredient in batteries, which are integral components of next-generation automobiles, airplanes, grid energy storage, and electronic devices. Unfortunately, lithium extraction from natural sources is laborious, slow, and costly, motivating the search for more efficient isolation techniques. While polymeric membranes could reduce the cost of lithium recovery, current membrane materials lack sufficient lithium-ion selectivity. To address this challenge, we introduce a class of polymeric membranes that incorporate ion binding sites, which significantly increases the transport selectivity of LiCl over NaCl. These studies provide guidelines and practical considerations for incorporating specific interactants into polymers that mediate selective ion transport.
36 MATERIALS SCIENCE↗
Trivalent ion overcharging on electrified graphene
We report the structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization of multivalent counterions near the graphene interface can promote nonclassical behaviors of EDL including overcharging followed by co-ion adsorption. In this paper, we characterize the EDL formed near an electrified graphene interface in dilute aqueous YCl 3 solution using in situ high resolution x-ray reflectivity (also known as crystal truncation rod) and resonant anomalous x-ray reflectivity (RAXR). These interface-specific techniques reveal the electron density profiles with molecular-scale resolution. We find that yttrium ions (Y 3+ ) readily adsorb to the negatively charged graphene surface to form an extended ion profile. This ion distribution resembles a classical diffuse layer but with a significantly high ion coverage, i.e., 1 Y 3+ per 11.4 ± 1.6 Å 2 , compared to the value calculated from the capacitance measured by cyclic voltammetry (1 Y 3+ per ~240 Å 2 ). Such overcharging can be explained by co-adsorption of chloride that effectively screens the excess positive charge. The adsorbed Y 3+ profile also shows a molecular-scale gap (≥ 5 Å) from the top graphene surfaces, which is attributed to the presence of intervening water molecules between the adsorbents and adsorbates as well as the lack of inner-sphere surface complexation on chemically inert graphene. We also demonstrate controlled adsorption by varying the applied potential and reveal consistent Y 3+ ion position with respect to the surface and increasing cation coverage with increasing the magnitude of the negative potential. This is the first experimental description of a model graphene-aqueous system with controlled potential and provides important insights into the application of graphene-based systems for enhanced and selective ion separations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Cherenkov and scintillation separation in water-based liquid scintillator using an LAPPDTM
Abstract This manuscript describes measurements of water-based liquid scintillators (WbLS), demonstrating separation of the Cherenkov and scintillation components using a low energy $$\beta $$ β source and the fast timing response of a Large Area Picosecond Photodetector (LAPPD). Additionally, the time profiles of three WbLS mixtures, defined by the relative fractions of scintillating compound, are characterized, with improved sensitivity to the scintillator rise-time. The measurements were made using both an LAPPD and a conventional photomultiplier tube (PMT). All samples were measured with an effective resolution $$O\left( 100~\text {ps}\right) $$ O 100 ps , which allows for the separation of Cherenkov and scintillation light (henceforth C/S separation) by selecting on the arrival time of the photons alone. The Cherenkov purity of the selected photons is greater than 60% in all cases, with greater than 80% achieved for a sample containing 1% scintillator. This is the first demonstration of the power of synthesizing low light yield scintillators, of which WbLS is the canonical example, with fast photodetectors, of which LAPPDs are an emerging leader, and has direct implication for future mid- and large-scale detectors, such as Theia , ANNIE, and AIT-NEO.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
A new approach to the isolation of milligram amounts of significant geochemical compounds.
The modification of an automatic preparative collection system for gas-liquid chromatography is described that is designed to make the system operational for milligram-scale high-efficiency separations of selected components in a geological sample. The sample in question is an organic extract from the Green River Formation Oil Shale, and the compounds selected are the sterane and triterpane hydrocarbons.
Wszolek, P. C.↗
Fluid-connector selection
Usefulness of dynamic programming for systems design is illustrated by study on selection of separable bolted connectors for aerospace applications. Report should be of specific interest to those considering other dynamic programming applications in fields such as construction of refineries, chemical plants, and electronics.
Prasthofer, W. P.↗
LSST system analysis and integration task for an advanced science and application space platform
To support the development of an advanced science and application space platform (ASASP) requirements of a representative set of payloads requiring large separation distances selected from the Science and Applications Space Platform data base. These payloads were a 100 meter diameter atmospheric gravity wave antenna, a 100 meter by 100 meter particle beam injection experiment, a 2 meter diameter, 18 meter long astrometric telescope, and a 15 meter diameter, 35 meter long large ambient deployable IR telescope. A low earth orbit at 500 km altitude and 56 deg inclination was selected as being the best compromise for meeting payload requirements. Platform subsystems were defined which would support the payload requirements and a physical platform concept was developed. Structural system requirements which included utilities accommodation, interface requirements, and platform strength and stiffness requirements were developed. An attitude control system concept was also described. The resultant ASASP concept was analyzed and technological developments deemed necessary in the area of large space systems were recommended.
Source record↗
Advanced science and applications space platform
Requirements for and descriptions of the mission equipment, subsystems, configuration, utilities, and interfaces for an Advanced Science and Applications Space Platform (ASASP) are developed using large space structure technology. Structural requirements and attitude control system concepts are emphasized. To support the development of ASASP requirements, a mission was described that would satisfy the requirements of a representative set of payloads requiring large separation distances selected from the Science and Applications Space Platform data base. Platform subsystems are defined which support the payload requirements and a physical platform concept is developed. Structural system requirements which include utilities accommodation, interface requirements, and platform strength and stiffness requirements are developed. An attitude control system concept is also described. The resultant ASASP is analyzed and technological developments deemed necessary in the area of large space systems are recommended.
White, J.↗
Chromospheres and coronae in binary systems
Recent observations and spectral analysis of chromospheres and coronae are discussed for various types of binary systems containing cool stars. These include the W UMa-type systems, the RS CVn variables, and selected widely separated binary systems such as VV Cephei and the giant stars in the Hyades cluster. In many cases evidence for extreme examples of solar activity are found. Radiative losses in ultraviolet resonance lines can be at least one or two orders of magnitude larger than those found in the quiet sun. In lambda And, a RS CVn type system, there is evidence for inhomogeneous structure in the chromosphere and transition region. Rotation appears to be a determinant in the energy losses of these atmospheres although not the only one.
Dupree, A. K.↗
The discovery circumstances of Earth-approaching asteroids
The discovery circumstances are analyzed for all Earth-approaching asteroids detected in the last twenty-four years. In particular, topocentric angular velocities, opposition distance, geocentric and heliocentric distances, phase angle, and lunar phase at discover were calculated in an effort to separate any selection effects between chance and purposeful (i.e., as the result of a systematic search) discoveries. Another motivation was the possibility of discerning useful clues how to search more efficiently for such objects. There are 60 minor planets in the sample. The principal result is that the discovery of Earth-approaching asteroids is dominated by serendipity. Therefore, searching for them at the current relatively bright limits at less than a very high rate seems pointless.
Taff, L. G.↗
Self-consistent calculations and design considerations for a GaAs nipi doping superlattice solar cell
The authors present design constraints which show that a previously proposed GaAs nipi doping superlattice solar cell structure would not work as an efficient space solar cell. A structure based on the CLEFT process, which shows promise of being an efficient cell with very high radiation tolerance, is proposed. In order to test theoretically its viability and to optimize its design, self-consistent quantum mechanical calculations were made for a number of thicknesses of the n, i, and p layers and the dopings in the n and p layers. These results show that: 1) an i layer is not necessary; in fact, its presence makes it difficult to satisfy one of the key constraints; 2) a near-optimum design with 750-A thick n and p layers with dopings of 2.5E18/cu cm and a selective contact separation of 20 microns would yield both high efficiency and very high radiation tolerance.
Clark, Ralph O.↗