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M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications
The way to improve Kohn–Sham density functional theory is to improve the exchange–correlation functionals, and functionals have been successively improved by adding new ingredients, especially local spin density gradients, nonlocal Hartree–Fock exchange, and local meta terms based on kinetic energy density. Here, we present a new kind of functional obtained by adding rung-3.5 terms to a functional including local gradients, local meta terms, and range-separated Hartree–Fock exchange. A rung-3.5 term has short-range nonlocality designed to account for nondynamic correlation; we add two kinds of rung-3.5 terms, one kind modeled on position-dependent Hartree–Fock exchange and another modeled on the spin density at a point interacting with the opposite-spin exchange hole at the same point. Here, optimization of the functional yields broad accuracy for both ground states and excited states with especially significant improvement for systems with strong correlation.
Ion Solvation-Driven Liquid–Liquid Phase Separation in Divalent Electrolytes with Miscible Organic Solvents
Liquid–liquid phase separation (LLPS) is a common phenomenon, but LLPS of electrolytes prepared in miscible organic solvents is rarely documented. Here we report four cases of LLPS that occur in MgTFSI 2 or ZnTFSI 2 electrolytes in mixed organic solvents. The conditions for the formation of this LLPS share four common features: cations with high charge density; bulky anions with low charge density; a strongly coordinating solvent with high compressibility; and a relatively weak coordinating solvent with low relative permittivity and high mobility. With these conditions, the cations tend to draw the strongly coordinating solvents together to form a densely-packed, energetically-favorable ion solvation region, while the cosolvents with low relative permittivity tend to repel ions to form an ion-depleted dilute phase. Furthermore, in the dilute upper layer with more than 300 solvent molecules per cation, ion pairs and large ion aggregates are clearly evidenced, due to the incomplete screening of electrostatic interactions by the weaker cosolvent. This LLPS driven by ion solvation may be more common in multivalent electrolytes and is a design consideration with mixed solvents that should not be overlooked.
Evidence for Field-Dependent Charge Separation Caused by Mixed Phases in Polymer–Fullerene Organic Solar Cells
As organic photovoltaic performance approaches 20% efficiencies, causal structure–performance relationships must be established for devices to realize theoretical limits and become commercially competitive. Here, we reveal evidence of a causal relationship between mixed donor–acceptor interfaces and charge generation in polymer–fullerene solar cells. To do this, we combine a holistic loss analysis of device performance with quantitative synchrotron X-ray nanocharacterization to identify a >98% anticorrelation between field-dependent geminate recombination and nanodomain purity. Importantly, our analysis eliminates other possible explanations of the performance trends, a requirement to establish causality. The unprecedented granular level of our analysis also separates field-dependent and field-independent recombination at the interface, where we find for the first time that this system is free of field-independent recombination, a loss channel that plagues high-performance systems, including those with non-fullerene acceptors. Furthermore, this result broadens the case that minimizing mixed phases to promote sharp interfaces between pure aggregated domains is the ideal nanostructure for realizing theoretical efficiency limits of organic photovoltaics.
3D-Printed Repeating Re-Entrant Topography to Achieve On-Demand Wettability and Separation
While it is difficult and expensive to fabricate a complicated surface structure via conventional techniques, three-dimensional (3D) printing serves as a time-efficient and cost-efficient alternative. In the current study, a novel repeating re-entrant topography is fabricated by two-photon polymerization 3D printing. The experimental results show that the repeating re-entrant surface enhances the desired on-demand surface wettability. Furthermore, the 3D-printed membranes with the repeating re-entrant structures enable the efficient on-demand separation of liquid mixtures with high flux, which is critical for the wastewater treatment in the chemical industry.
Biomimetic O[subscript 2] adsorption in an iron metal-organic framework for air separation
Abstract not provided
Production and Separations for High Specific Activity 186 Re, 189 Re and 47 Sc for Research and Clinical Applications: effective design of targets and recycling of targets and radioisotope separation
This grant involved three objectives for producing high specific activity radionuclides using reactor and accelerator technologies that would find use in medical, industrial and research applications. There was a strong emphasis in all projects to develop and train staff and students in all aspects of targetry, reactor and accelerator production, separation of radionuclides from enriched target material, and evaluating the specific activity of the product radionuclides. An additional objective was training of students (undergraduate, graduate, postdoctoral) in all aspects of radiochemistry.
Blood pressure measuring system for separating and separately recording dc signal and an ac signal Patent
Blood pressure measuring system for separately recording dc and ac pressure signals of Korotkoff sounds
Development of forward and aft separation bolts for the NASA Space Shuttle solid rocket booster separation system
A program is underway to design, develop, fabricate, and qualify large high-load forward and aft separation bolts for the Space Shuttle; the bolts will serve as attachment between two solid rocket boosters and the external tank. This paper reviews bolt development, with emphasis on the scaling of components, the use of high strength maraging steel for the internal components, and the use of lead as a hydraulic fluid.
Molten salt synthesis of Ce doped zirconolite for the immobilisation of pyroprocessing wastes and separated plutonium
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Optimal demand response scheduling of an industrial air separation unit using data-driven dynamic models
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Tuning range-separated DFT functionals for modeling the peak absorption of MEH-PPV polymer in various solvents
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Effect of ionic liquid on sugar-aromatic separation selectivity by metal-organic framework NU-1000 in aqueous solution
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Techno-economic analysis of chemical looping air separation using a perovskite oxide sorbent
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Separation performance of hydrocyclones with medium rearrangement internals
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