Advanced Magnetic Air Separation Technology (Phase I Final Technical Report)
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01 COAL, LIGNITE, AND PEAT↗
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Mass Transport in Binary TiO 2 :SiO 2 and GeO 2 :SiO 2 Direct Ink Write Glasses
The mass transport mechanisms of Ti in TiO 2 :SiO 2 and Ge in GeO 2 :SiO 2 direct ink write, additively manufactured glasses were studied. Due to the low solubility of Ti in SiO2 and high melting point of TiO 2 relative to SiO 2 , Ti transport was found to occur via solid state interdiffusion between adjoining SiO 2 and TiO 2 precursor particles. The diffusivity of titanium in SiO 2 measured over typical sintering temperatures (1000-1300 °C) using Rutherford backscattering spectrometry was D = 9.1 × 10 -7 [m2/sec] exp ($\frac{378[\frac{kJ}{mol}]}{RT}$. This provides an estimate of ~30 nm for the diffusion length under typical sintering conditions (2 hrs. at 1200 °C). Although Ti and Ge have similar diffusivities in SiO 2 glass at low concentrations, GeO 2 was found to be much more mobile during the sintering of printed GeO 2 :SiO 2 green bodies. This was evident in glasses with phase separated GeO 2 regions over length scales of ~10 μm and in experiments involving binary xerogels in which GeO 2 migrated over ~10 μm through cracked, porous SiO 2 layers. Large phase separated regions and long transport lengths in GeO 2 :SiO 2 suggest that the transport of GeO 2 occurs prior to the densification of the SiO 2 matrix via an alternative mechanism such as capillary flow. These results inform important considerations in the design of index modifying inks for the direct ink write process, namely initial precursor phase, mutual solubility with the base SiO 2 glass, and mass transport throughout the sintering process.
36 MATERIALS SCIENCE↗
Grand canonical inverse design of multicomponent colloidal crystals
Inverse design methods are powerful computational approaches for creating colloidal systems which self-assemble into a target morphology by reverse engineering the Hamiltonian of the system. Despite this, these optimization procedures tend to yield Hamiltonians which are too complex to be experimentally realized. An alternative route to complex structures involves the use of several different components, however, conventional inverse design methods do not explicitly account for the possibility of phase separation into compositionally distinct structures. We present an inverse design scheme for multicomponent colloidal systems by combining active learning with a method to directly compute their ground state phase diagrams. This explicitly accounts for phase separation and can locate stable regions of Hamiltonian parameter space which grid-based surveys are prone to miss. Using this we design low-density, binary structures with Lennard-Jones-like pairwise interactions that are simpler than in the single component case and potentially realizable in an experimental setting. This reinforces the concept that ground states of simple, multicomponent systems might be rich with previously unappreciated diversity, enabling the assembly of non-trivial structures with only few simple components instead of a single complex one.
36 MATERIALS SCIENCE↗
Unique p-n Heterostructured Water-Borne Nanoparticles Exhibiting Impressive Charge-Separation Ability
The ecofriendly synthesis of organic semiconductors with heterojunctions is of interest and requires surfactants to stabilize colloidal nanoparticles (NPs) in aqueous solution. The use of conventional surfactants results in p-n heterostructured NPs, in which both p- and n-type semiconductors are phase separated and confined within a core surrounded by the surfactant shell. The performances of these devices, however, are not comparable to those of solid organic semiconductor films. Further efforts are required to understand and control the morphological structure of the nanoparticles to improve their performances. Here, by using a new class of polyethyleneglycol-based surfactant, PEG-C60, we synthesized unique p-n heterostructured water-borne NPs that comprise a p-type semiconductor core and an n-type PEG-C60 shell. We demonstrate that the morphology gives rise to charge separation superior to conventional water-borne NPs. These PEG-C60-based water-borne NPs can, thus, provide a new paradigm in the current field of water-based organic semiconductor colloids.
Water-borne nanoparticles, Water-based colloids, P↗
Energy Transfer in Aqueous Light Harvesting Antennae Based on Brush-like Inter-Conjugated Polyelectrolyte Complexes
Conjugated polyelectrolytes (CPEs) have the potential to serve as building blocks of artificial light-harvesting systems. This is primarily due to their delocalized electronic states and potential for hierarchical self-assembly. We showed previously that inter-CPE complexes composed of oppositely charged exciton-donor and exciton-acceptor CPEs displayed efficient electronic energy transfer. However, near ionic charge equivalence, complexed CPE chains become net-neutral and thus experience a precipitous drop in aqueous solubility. To increase the stability and to rationally manipulate the phase behavior of inter-CPE complexes, we synthesized a series of highly water-soluble exciton-donor CPEs composed of alternating ionic and polar nonionic fluorene monomers. The nonionic monomer contained oligo(ethyleneglycol) sidechains of variable length. We then formed exciton donor-acceptor complexes and investigated their relative energy transfer efficiencies in the presence of a fixed exciton-acceptor CPE. We find that, even when the polar nonionic sidechains become quite long (nine ethyleneglycol units), the energy transfer efficiency is hardly affected so long as the inter-CPE network retains a net polyelectrolyte charge. However, near the onset of spontaneous phase separation, we observe a clear influence of the length of the oligo(ethyleneglycol) sidechains on the photophysics of the complex. Our results have implications for the use of polyelectrolyte phase separation to produce aqueous light-harvesting soft materials.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Coarsening dynamics of ternary polymer solutions with mobility and viscosity contrasts
Using phase-field simulations, we investigate the bulk coarsening dynamics of ternary polymer solutions undergoing a glass transition for two models of phase separation: diffusion only and with hydrodynamics. The glass transition is incorporated in both models by imposing mobility and viscosity contrasts between the polymer-rich and polymer-poor phases of the evolving microstructure. For microstructures composed of polymer-poor clusters in a polymer-rich matrix, the mobility and viscosity contrasts significantly hinder coarsening, effectively leading to structural arrest. For microstructures composed of polymer-rich clusters in a polymer-poor matrix, the mobility and viscosity contrasts do not impede domain growth; rather, they change the transient concentration of the polymer-rich phase, altering the shape of the discrete domains. This effect introduces several complexities to the coarsening process, including percolation inversion of the polymer-rich and polymer-poor phases—a phenomenon normally attributed to viscoelastic phase separation.
Chemistry↗
Efficient and thermally stable organic solar cells based on small molecule donor and polymer acceptor
Efficient organic solar cells (OSCs) often use combination of polymer donor and small molecule acceptor. Herein we demonstrate efficient and thermally stable OSCs with combination of small molecule donor and polymer acceptor, which is expected to expand the research field of OSCs. Typical small molecule donors show strong intermolecular interactions and high crystallinity, and consequently do not match polymer acceptors because of large-size phase separation. We develop a small molecule donor with suppressed π-π stacking between molecular backbones by introducing large steric hindrance. As the result, the OSC exhibits small-size phase separation in the active layer and shows a power conversion efficiency of 8.0%. Moreover, this OSC exhibits much improved thermal stability, i.e. maintaining 89% of its initial efficiency after thermal annealing the active layer at 180 °C for 7 days. These results indicate a different kind of efficient and stable OSCs.
Science & Technology - Other Topics↗
On the Nanoscale Structure of K x Fe 2-y Ch 2 (Ch = S, Se): A Neutron Pair Distribution Function View
Comparative exploration of the nanometer-scale atomic structure of K x Fe 2-y Ch 2 (Ch = S, Se) was performed using neutron total scattering-based atomic pair distribution function (PDF) analysis of 5 K powder diffraction data in relation to physical properties. Whereas K x Fe 2-y Se 2 is a superconductor with a transition temperature of about 32 K, the isostructural sulphide analogue is not, which instead displays a spin glass semiconducting behavior at low temperatures. The PDF analysis explores phase separated and disordered structural models as candidate descriptors of the low temperature data. For both materials, the nanoscale structure is well described by the iron (Fe)-vacancy-disordered K 2 Fe 5-y Ch 5 (I4/m) model containing excess Fe. An equally good description of the data is achieved by using a phase separated model comprised of I4/m vacancy-ordered and I4/mmm components. The I4/mmm component appears as a minority phase in the structure of both K x Fe 2-y Se 2 and K x Fe 2-y S 2 , and with similar contribution, implying that the phase ratio is not a decisive factor influencing the lack of superconductivity in the latter. Comparison of structural parameters of the Fe-vacancy-disordered model indicates that the replacement of selenium (Se) by sulphur (S) results in an appreciable reduction in the Fe-Ch interatomic distances and anion heights, while simultaneously increasing the irregularity of FeCh 4 tetrahedra, suggesting the more significant influence of these factors. Finally, structural features are also compared to the non-intercalated FeSe and FeS parent phases, providing further information for the discussion about the influence of the lattice degrees of freedom on the observed properties in layered iron chalcogenides.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Highly permeable polyethersulfone substrates with bicontinuous structure for composite membranes in CO 2 /N 2 separation
Substrate morphology has a significant effect on the CO 2 transport performance of a thin-film composite (TFC) membrane. In this study, a new mixed solvent comprising 2-pyrrolidone (2-PD) and 2-methoxyethanol (2-ME) was used to prepare polyethersulfone (PES) substrates with bicontinuous structure by water vapor-induced phase separation, followed by immersion in water as nonsolvent. Here, compared with the commonly used solvent, N-methyl-2-pyrrolidone (NMP), the 2-PD/2-ME mixed solvent is more hydrophilic and can decrease the thermodynamic stability of the casting solution significantly. As a result, the phase separation was induced via the spinodal decomposition mechanism. The open morphology bestowed the optimized substrate with a very high CO 2 permeance of 133,226 ± 3,870 GPU (1 GPU = 10 –6 cm 3 (STP) s –1 cm –2 cmHg –1 = 3.3464 × 10 -9 kg-mol s –1 m –2 Pa –1 ), which was 5 times more permeable than the baseline substrate synthesized with NMP. By using this new substrate, the prepared TFC membrane containing amines showed an increased CO 2 permeance of 908 ± 8 GPU at 57°C, which was 48 GPU higher than that with the baseline substrate. Meanwhile, the CO 2 /N 2 selectivity was retained at 162 ± 4 at 57°C. In addition, the good scalability of the new PES substrate was demonstrated by roll-to-roll fabrication of a 50' long scale-up PES substrate with a width of 21".
2-Pyrrolidone↗
Preparation of Proton Exchange Membranes and Lithium Batteries from Melamine-containing Ormosils
Our laboratory has recently reported a series of rodcoil polymers for lithium batteries that display dimensionally stable films with good ionic conductivity. The rod segments consist of rigid linear and branched polyimides and the coil segments are polyethylene oxides (PEO). It has been proposed that good mechanical and transport properties are due to phase separation between the rod and coil segments. It was also observed that increased branching and molecular weight lead to increased conductivity. The following study was undertaken to assess the effects of phase separation in polyalkylene oxides connected by melamine linkages. Melamine was chosen as the linking unit because it provides a branching site, cation binding sites to help ionic transport between polymer chains, and the opportunity for self assembly through hydrogen bonding. Polymers were made by the reaction of cyanuric chloride with a series of amine-terminated alkylene oxides. A linear polymer was first made, followed by reaction of the third site on cyanuric chloride with varying ratios of monofunctional Jeffamine and (3-aminopropyl)triethoxysilane. The lithium trifluoromethane sulfonamide-doped polymers are then crosslinked through a sol-gel process to form free-standing films. Initial results have shown mechanically strong films with lithium conductivities on the order of 2 x 10(exp -5) S/cm at ambient temperature. In a separate study, organically modified silanes (Ormosils) that contain sulfonic acid derivatized melamines have been incorporated into proton exchange membranes. The membranes are made by reaction of the primary amine groups of various ratios of melamine derivative and difunctional Jeffamine (MW = 2000) with the epoxide group of (3-Glycidyloxypropyl)trimethoxysilane. The films were then cross-linked through a sol-gel process. Resulting sulfuric acid doped films are strong, flexible, and have proton conductivities on the order of 2 x l0(exp -2) S/cm (120 C, 25% relative humidity). Our best results have been observed when films contain 60% PEO and 40% sulfonated melamine.
Tigelaar, Dean M.↗
Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys
Here, we have applied the first-principles phonon method to the refractory V-Nb-Mo-Ta-W high-entropy alloys (HEAs) to predict the major phase separations in the temperature-compositional space and hence the associated entropy changes within the systems, taking into account vibrational, electronic, and configurational contributions to the total entropy. The first-principles calculations covered 178 phases ranging from pure elements, the ordered B2, B32, B2 3 , B2 2 , hR8, hR7, tI6, C15, and D0 3 binary phases, two ordered MoNbTaW quaternary phases, and the partially disordered and completely disordered bcc phases. By sorting their relative phase stabilities with the Dantzig's simplex minimization algorithm, the possibilities of phase separation for the refractory quaternary and quinary HEAs were thermodynamically found in the temperature range of 500e907 K.
36 MATERIALS SCIENCE↗
Decoupling Complex Multi–Length–Scale Morphology in Non–Fullerene Photovoltaics with Nitrogen K–Edge Resonant Soft X–ray Scattering
Complex morphology in organic photovoltaics (OPVs) and other functional soft materials commonly dictates performance. Such complexity in OPVs originates from the mesoscale kinetically trapped non-equilibrium state, which governs device charge generation and transport. Resonant soft X-ray scattering (RSoXS) has been revolutionary in the exploration of OPV morphology in the past decade due to its chemical and orientation sensitivity. However, for non-fullerene OPVs, RSoXS analysis near the carbon K-edge is challenging, due to the chemical similarity of the materials used in active layers. Here, an innovative approach is provided by nitrogen K-edge RSoXS (NK-RSoXS), utilizing the spatial and orientational contrasts from the cyano groups in the acceptor materials, which allows for determination of phase separation. NK-RSoXS clearly visualizes the combined feature sizes in PM6:Y6 blends from crystallization and liquid-liquid demixing, while PM6:Y6:Y6-BO ternary blends with reduced phase-separation size and enhanced material crystallization can lead to current amplification in devices. Nitrogen is common in organic semiconductors and other soft materials, and the strong and directional N 1s → π* resonances make NK-RSoXS a powerful tool to uncover the mesoscale complexity and open opportunities to understand heterogeneous systems.
36 MATERIALS SCIENCE↗
Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory
A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.
Macfarlane, J. J.↗
Peculiarities of Phase Transformations of Polymer Solutions in Deformable Porous Matrices
Methods of equilibrium chemical thermodynamics have been used to simulate laws of the influence of geometric factors (pore shape and volume) on the phase equilibria is stratifying polymer solutions in porous matrices. Using the example of the phase separation in a liquid polybutadiene–polystyrene system, it is established that deformation of the porous matrix determining the geometric characteristics of pores can be used to control the mutual solubilities of components and the volumes and thermodynamic stability of coexisting equilibrium phases. Significant deformations of the matrix lead to suppression of the phase separation in pores and make any solution compositions possible (up to equimolar mixtures).
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Hydrogen-oxygen proton-exchange membrane fuel cells and electrolyzers
Hydrogen-oxygen SPE fuel cells and SPE electrolyzers (products of Hamilton Standard) both use a Proton-Exchange Membrane (PEM) as the sole electrolyte. The SPE cells have demonstrated a ten year life capability under load conditions. Ultimate life of PEM fuel cells and electrolyzers is primarily related to the chemical stability of the membrane. For perfluorocarbon proton-exchange membranes an accurate measure of the membrane stability is the fluoride loss rate. Millions of cell hours have contributed to establishing a relationship between fluroride loss rates and average expected ultimate cell life. Several features were introduced into SPE fuel cells and SPE electrolyzers such that applications requiring greater than or equal to 100,000 hours of life can be considered. Equally important as the ultimate life is the voltage stability of hydrogen-oxygen fuel cells and electrolyzers. Here again the features of SPE fuel cells and SPE electrolyzers have shown a cell voltage stability in the order of 1 microvolt per hour. That level of stability were demonstrated for tens of thousands of hours in SPE fuel cells at up to 500 amps per square foot (ASF) current density. The SPE electrolyzers have demonstrated the same at 1000 ASF. Many future extraterrestrial applications for fuel cells require that they be self recharged. To translate the proven SPE cell life and stability into a highly reliable extraterrestrial electrical energy storage system, a simplification of supporting equipment is required. Static phase separation, static fluid transport and static thermal control will be most useful in producting required system reliability. Although some 200,000 SPE fuel cell hours were recorded in earth orbit with static fluid phase separation, no SPE electrolyzer has, as yet, operated in space.
Baldwin, R.↗
Preliminary design of a helium cryogenic system for SAND detector at LBNF-DUNE near site
The Long-Baseline Neutrino Facility (LBNF) is providing a helium cryogenic system to support the superconducting solenoid magnet of the System for on-Axis Neutrino Detection (SAND) for the Deep Underground Neutrino Experiment (DUNE) Near Site at Fermilab in Batavia, IL. The design started in 2020 and construction is set to begin in the mid 2020‘s.The helium cryogenic system primarily consists of a helium refrigerator system, distribution valve boxes, vacuum-jacketed helium and nitrogen transfer lines, warm gaseous helium transfer system, instruments and control system, and gaseous helium storage tanks. It is designed to provide supercritical helium at around 3 bara and 5 K with expansion from 3 to 1.2 bara in the SAND cryostat and 70K forced cold gas helium to cool the thermal shields of the SAND cryostat. The SAND superconductive magnet is indirectly cooled through a liquid helium thermosiphon cycle. A pair of 3 kA leads is cooled by the gas helium vaporized from the liquid helium reservoir in the cryostat turret. The helium system will share the liquid nitrogen tank and liquid nitrogen phase separator with the Near Site Liquid Argon system. The helium recycle compressor system, GHe tanks and LN2 tank will be located on the Surface. The cryogenic facilities including refrigerator cold box, valve boxes and LN2 phase separator will be located on the shaft cryo-mezzanine in the underground cavern. The shaft connecting surface and cavern is more than 60 meter deep. The helium vacuum-jacketed transfer line between the cold box and the SAND magnet is more than 50 meter long. This paper presents the preliminary design of the helium cryogenic system including the design scheme, process flow diagram, heat load estimates, layout plan and so on.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Space cryogenics components based on the thermomechanical (TM) effect
He II vapor-liquid phase separation (VLPS) is discussed, with emphasis on fluid-related transport phenomena. The VLPS system has been studied for both linear and nonlinear regimes, demonstrating that well-defined convection patterns exist in porous plug phase separators. In the second part, other components based on the thermomechanical effect are discussed in the limit of ideal conditions. Examples considered include the heat pipe transfer of zero net mass flow, liquid transfer pumps based on the fountain effect, mechanocaloric devices for cooling purposes, and He II vortex refrigerators.
Yuan, S. W. K.↗
Layer-by-Layer Organic Solar Cells Enabled by 1,3,4-Selenadiazole-Containing Crystalline Small Molecule with Double-Fibril Network Morphology
A double-fibril network of the photoactive layer morphology is recognized as an ideal structure facilitating exciton diffusion and charge carrier transport for high-performance organic solar cells (OSCs). However, in the layer-by-layer processed OSCs (LbL-OSCs), polymer donors and small molecule acceptors (SMAs) are separately deposited, and it is challenging to realize a fibril network of pure SMAs with the absence of tight interchain entanglement as polymers. Here, in this work, crystalline small molecule donors (SMDs), named TDZ-3TR and SeDZ-3TR, were designed and introduced into the L8-BO acceptor solution, forcing the phase separation and molecular fibrilization. SeDZ-3TR showed higher crystallinity and lower miscibility with L8-BO acceptor than TDZ-3TR, enabling more driving force to favor the phase separation and better molecular fibrilization of L8-BO. On the other hand, two donor polymers of PM6 and D18 with different fibril widths and lengths were put together to optimize the fibril network of the donor layer. The simultaneously optimization of the acceptor and donor layers resulted in a more ideal double-fibril network of the photoactive layer and an impressive power conversion efficiency (PCE) of 19.38 % in LbL-OSCs.
36 MATERIALS SCIENCE↗