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Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers
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Methylation enables the use of fluorine-free ether electrolytes in high-voltage lithium metal batteries
Lithium metal batteries represent a promising technology for next-generation energy storage, but they still suffer from poor cycle life due to lithium dendrite formation and cathode cracking. Fluorinated solvents can improve battery longevity by improving LiF content in the solid-electrolyte interphase; however, the high cost and environmental concerns of fluorinated solvents limit battery viability. Here, for this work, we designed a series of fluorine-free solvents through the methylation of 1,2-dimethoxyethane, which promotes inorganic LiF-rich interphase formation through anion reduction and achieves high oxidation stability. The anion-derived LiF interphases suppress lithium dendrite growth on the lithium anode and minimize cathode cracking under high-voltage operation. The Li + -solvent structure is investigated through in situ techniques and simulations to draw correlations between the interphase compositions and electrochemical performances. The methylation strategy provides an alternative pathway for electrolyte engineering towards high-voltage electrolytes while reducing dependence on expensive fluorinated solvents.
Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes
Density functional theory (DFT) and electron propagator theory (EPT) calculations were performed to study ground and excited electronic structures of alkali-metal (M) coordinated 9-crown-3, 24-crown-8, [2.1.1]cryptand, o-Me 2 -1.1.1, and 3 6 Adamanzane complexes. Each complex bears an expanded electron in the periphery and occupies diffuse 1p-, 1d-, 1f-type molecular orbitals (or superatomic 1P, 1D, 1F orbitals) in excited electronic states. The calculated superatomic shell model of the M(9-crown-3) 2 is 1S, 1P, 1D, 1F, 2S, 2P, 2D, 1G and it is held by all other complexes up to the studied 1F level. Due to the highly diffuse nature of the electron, the ionization energies of these complexes are significantly lower (1.6–2.0 eV) and hence these complexes belong to the superalkali category. Further, the ab initio EPT ionization energy and the excitation energies of the Li(9-crown-3) 2 were used to evaluate DFT errors associated with a series of exchange correlation functionals that span multiple rungs of Jacob's ladder (i.e., GGA, meta-GGA, global GGA hybrid, meta-GGA hybrid, range-separated hybrid, double-hybrid). Among these, the best performing functional is the range-separated hybrid CAM-B3LYP and the errors are within 6% of high-level ab initio EPT results. The accuracy of CAM-B3LYP is indeed transferable to similar complexes and hence the findings are expected to accelerate the progression of studies of Rydberg-type systems.
Multiscale characterization, modeling and simulation of packed bed reactor for direct conversion of syngas to dimethyl ether
A multiscale computational approach to examine direct DME synthesis in a packed bed reactor composed of Cu/ZnO/Al 2 O 3 and γ-Al 2 O 3 catalysts.
Enhancing acid–gas separations using free volume manipulation for microporous poly(arylene ether)s
H 2 S/CH 4 and CO 2 /CH 4 separations show opposing trends, making simultaneous improvement challenging. This is addressed by increasing free volume to enhance competitive sorption effects and boosting diffusion selectivity through in situ crosslinking.
Evaluation of the Performance and Exhaust Emissions of a 4 Cylinder CI Engine Operating With Dimethyl Ether (DME) and Propane Blends
In response to stringent emissions regulations and the need for higher efficiency engines, the utilization of DME and propane fuel blends in compression ignition (CI) engines has gained interest in the automotive industry. In this study, a range of DME-propane blends are explored in a CI combustion strategy at high injection pressures. A GT-Power model of a 2.2 L Hyundai CI engine was developed to facilitate evaluation of the impacts of variations of DME and propane blends at a light and medium engine speed-torque-load operating condition; specifically at 1500 rpm, 50 Nm and 2.84 bar brake mean effective pressure (BMEP); and 2000 rpm, 150 Nm, 8.53 bar BMEP speed-torque-load combination. Here, the GT-Power model was validated using Computational Fluid Dynamics (CFD) simulations. The results indicate that high diesel-like efficiencies can be achieved with a 100% DME mass substitution and up to 50% propane-DME blends could be implemented without a significant penalty on engine performance indicators. Significant brake specific nitrogen oxides (BSNOx) reductions were also observed along with reductions in carbon dioxide (CO2) and soot when leveraging these fuel blends.
Exploring the efficacy of ether-based ignition enhancers for implementation of (M) ethanol mixing-controlled compression ignition combustion
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Quantification of Intermediates in Dimethyl Ether Oxidation.
Abstract not provided.
A Heterogeneous Oxide is Responsible for Reversible Calcium Electrodeposition in an Ether-Based Electrolyte.
Abstract not provided.
Time-resolved quantification of ROO, OOQOOH, KHP in dimethyl ether oxidation.
Abstract not provided.
Catalytic Upgrading of Ethanol into Diesel-Fuel Range C10+ Ethers
Historically, ethanol has been blended into light-duty fuels, mainly in gasoline. However, with the technological advancements in batteries, there is a projected decline in the demand of light-duty fuels in the next 20 years. This is attributed to the rise of electric vehicles, lowering the demand of gasoline. At the same time, there is a projected increase in the demand for transportation fuels such as rail, aviation, marine and heavy duty. The biggest market of transportation fuels is heavy-duty, and in this presentation, we will focus on how we can shift the use of ethanol from light-duty fuel technology, to heavy-fuel duty technology for the development of diesel #2.
Optical-Engine Study of the Effects of Polyoxymethylene Ether Fuel on Conventional Diesel Combustion & Ducted Fuel Injection
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A Micelle Electrolyte Enabled by Fluorinated Ether Additives for Polysulfide Suppression and Li Metal Stabilization in Li-S Battery
The Li-S battery is a promising next-generation technology due to its high theoretical energy density (2600 Wh kg -1 ) and low active material cost. However, poor cycling stability and coulombic efficiency caused by polysulfide dissolution have proven to be major obstacles for a practical Li-S battery implementation. In this work, we develop a novel strategy to suppress polysulfide dissolution using hydrofluoroethers (HFEs) with bi-functional, amphiphlic surfactant-like design: a polar lithiophilic "head" attached to a fluorinated lithiophobic "tail." A unique solvation mechanism is proposed for these solvents whereby dissociated lithium ions are readily coordinated with lithiophilic "head" to induce self-assembly into micelle-like complex structures. Complex formation is verified experimentally by changing the additive structure and concentration using small angle X-ray scattering (SAXS). These HFE-based electrolytes are found to prevent polysulfide dissolution and to have excellent chemical compatibility with lithium metal: Li||Cu stripping/plating tests reveal high coulombic efficiency (>99.5%), modest polarization, and smooth surface morphology of the uniformly deposited lithium. Li-S cells are demonstrated with 1395 mAh g-1 initial capacity and 71.9% retention over 100 cycles at >99.5% efficiency-evidence that the micelle structure of the amphiphilic additives in HFEs can prohibit polysulfide dissolution while enabling facile Li + transport and anode passivation.
Annulated tetra-substituted hydroquinone ether-based redox shuttle additives for lithium-ion batteries
An electrolyte for a lithium-ion electrochemical cell comprises a non-aqueous solution of a lithium salt and a redox shuttle compound, wherein the redox shuttle compound comprises —OR groups at carbons 1 and 4 of a benzene ring; a first hydrocarbon ring fused to carbons 2 and 3 of the benzene ring; and a second hydrocarbon ring fused to the carbons 5 and 6 of the benzene ring, wherein either (i) the first and second hydrocarbon rings together with the benzene ring constitute two fused benzobicyclo[2.2.2]octane ring systems sharing a common benzo core group; or (ii) the first and second hydrocarbon rings together with the benzene ring constitute two fused benzobicyclo[2.2.1]heptane ring systems sharing a common benzo core group.