It is a bottleneck issue for state-of-the-art start/stop batteries used in commercialized electrical vehicles to have a long cycling life, high power output, and understanding safety performance. In this work, we fabricate prismatic cells to unravel how these tradeoffs can be balanced based on the material and cell design. Small-particle Li[Ni1/3Co1/3Mn1/3]O2 ternary materials with surface modification and isotropous graphite are respectively employed as cathode and anode to provide super power density. Ceramic-coated separators with high permeability and wide-temperature electrolytes with high conductivities enable the safety and cold cranking performance. Ultrathin-coating electrodes and whole poles are achieved to shorten the transferring distance of Li ions and promote the efficiency of Li intercalation and deintercalation kinetics, which demonstrates the lower internal resistance and current density. By unlocking charge transfer limitations, the cell presents a high discharge power density of >5000 W/kg at 25 °C, a 50% SOC (state of charge), and excellent cold cranking characteristics at −30 °C. A capacity retention of 3 C (100% depth of discharge, DoD) cycling approaches 80% over 6800 cycles at 25 °C and 4300 cycles at 45 °C. Also, a capacity retention of cycling at room temperature according to worldwide light vehicle test procedures reaches up to 92.3% over 6000 cycles with the energy throughput of 614.5 kWh and direct charge internal resistance does not soar with the cycling ongoing. The mechanism of the capacity loss is dissolved Ni, Co, and Mn, which results in irreversible loss of Li. The cell shows high safety characteristics by passing the 3 C overcharge and nail penetration tests. It is evident that the reported cell can be a promising commercialized candidate for 48 V start/stop and hybrid electric vehicle solutions.

The bubble nucleation process has practical applications and has garnered a significant amount of attention. In the literature, researchers have commonly accepted that the incipient of the bubble nuclei is initiated by vapor trapping in cervices on the heated substrate. However, experimental observations have found that nucleation can occur with much lower superheat temperatures on ultrasmooth surfaces where vapor trapping is not applicable. To investigate the nucleation mechanism, molecular dynamics (MD) simulations were carried out to study nanobubble nucleation behavior on smooth and grooved hydrophilic substrates. The force field of argon atoms heated by solid substrates was described by using the Lennard-Jones (LJ) 12–6 potential field. The MD results revealed that the nanobubbles that emerged on the two- and three-groove surfaces could merge, forming a metastable nucleus via the coalescence event. The coalescence event lowered the required energy cost and accelerateed the nucleation process. Energy analyses also showed the bifurcation of the energy rise between the right and left regions of grooved surfaces. Furthermore, the mean first-passage time method was used to evaluate the corresponding critical nucleus volume and nucleation rate for all grooved substrates. The results suggest that nanobubble coalescence could be an alternative pathway in the nucleation process that could reduce the critical nucleus size and its associated energy cost.

This computational study analyzes mercury adsorption from wastewater using inversed-vulcanized porous sulfur copolymers. Two inverse-vulcanized sulfur copolymer foams reported previously were selected for this study. These foams were prepared using poly (sodium 4-styrene sulfonate) and sodium chloride as porogens. Mercury adsorption on these copolymer foams was studied and compared to elemental sulfur. Various process parameters were examined, such as mercury-ion concentrations, the volumetric flow rate of wastewater, temperature, and thickness of the adsorbent material. Studying all of these parameters helps optimize the process conditions at high adsorption capacity and predict suitable operational parameters for industrial applications. The CFD model results are validated with the experimental results at fixed and varied operational conditions. The inverse-vulcanized sulfur copolymer foams prepared by using the poly (sodium 4-styrene sulfonate) commoner present high porosity (59.09%), less density (0.53 g/cm3), and smaller particle size (20–50 μm). Therefore, it exhibits high adsorption efficiency in the case of experimental (244 μg/g) and CFD simulations (249 μg/g) compared to other samples.

Sodium borohydride (NaBH4) has a high hydrogen (H2 ) gravimetric capacity of 10.7 wt %. NaBH4 releases H2 through a hydrolysis reaction in which aqueous NaB(OH)4 is formed as a byproduct. NaB(OH)4 strongly influences the thermophysical properties of aqueous solutions (i.e., densities, viscosities, and electrical conductivities) and the hydrolysis reaction kinetics and conversion of NaBH4. Here, molecular dynamics (MD) simulations are performed to compute viscosities, electrical conductivities, and self-diffusivities of H2 , Na+, and B(OH)4– for a temperature and concentration range of 298–353 K and 0–5 mol NaB(OH)4/kg water, respectively. Continuous fractional component Monte Carlo (CFCMC) simulations are used to compute the solubilities of H2 and activities of water in aqueous NaB(OH)4 solutions for the same temperature and concentration range. A new force field is developed (Delft force field of B(OH)4–: DFF/B(OH)4–) in which B(OH)4– is modeled as a tetrahedral structure with a scaled charge of −0.85. The OH group in B(OH)4– is modeled as a single interaction site. This force field is based on TIP4P/2005 water and the Madrid-2019 Na+ force field. The MD simulations can accurately capture the densities and viscosities within 2.5% deviation from available experimental data at 298 K up to a concentration of 5 mol NaB(OH)4/kg water. The computed electrical conductivities deviate by ca. 10% from experimental data at 298 K for the same concentration range. Based on the molecular simulations results, engineering equations are developed for shear viscosities, self-diffusivities of H2, Na+, and B(OH)4–, and solubilities of H2, which can be used to design and model NaBH4 hydrolysis reactors.

As the coupling relationship between a natural gas system and electricity system deepens, the gas generator set will cause the fluctuation of natural gas systems while meeting the variation in demand of the electricity system. In order to quantify the impact of gas demand uncertainty for gas the generator set on the natural gas systems, an equivalent dynamic natural gas network model is presented in this paper. By introducing the concept of electrical analogy, the natural gas transmission equation is established, so that the gas flow in each pipeline is coupled to be calculated simultaneously. The disturbance factor of a gas demand change in an electrical system is introduced into dynamic modeling of gas networks, and the equivalent dynamic natural gas network model is developed. The proposed model effectively expresses the explicit dynamic response relationship between the pressure at a node and the gas demand of gas-fired generators in the form of an analytical formula, which can sufficiently reflect the dynamic performance of a natural gas system under disturbance of the electricity system with the action of electricity–gas coupling, laying the foundation for dynamic analysis of the electricity–gas system. Case studies on a 5-node natural gas network and the integrated electricity–gas system consisting of a 10-node natural gas network and IEEE 14-bus system indicate that the equivalent dynamic model is capable of effectively describing the dynamic response relationship.

Imidacloprid is an insecticide of systemic nature that exhibits an adverse impact on several non-target organisms. In the present study, potential bacteria have been isolated and used for biodegradation of imidacloprid in batch studies and stirred tank reactor. The optimum process condition for degradation has been found to be at pH 7, a temperature of 35 °C, and a shaking speed of 150 rpm. Maximum degradation of 78% has been achieved by the bacterial consortium in the batch study, while, in the reactor, it increases to 90%. Kinetics analysis suggests that the Teisser model best fits the experimental data, with a correlation coefficient (R2) of 0.98. Ecotoxicological assessment using luminescent bacteria reveals 40% and 90% inhibition in luminescence in the case of untreated sample upon exposure for 30 min and 24 h, respectively, while the values obtained in the case of treated samples are 9% and 29%, respectively. Cytotoxicity assessment indicates 60% reduction in cell proliferation in untreated samples and <10% cell proliferation inhibition in treated samples, indicating a considerable decrease in toxicity post-bacterial treatment.

Lithium-ion batteries (LIBs), successfully commercialized energy storage systems, are now the most advanced power sources for various electronic devices and the most potential option for power storage in e-vehicle applications. The usage of Li-ion batteries is rising proportionately to the significant growth in the global demand of LIBs. Given the present circumstances, recycling of used LIBs is essential for the recovery of less abundant resources and also to conserve the environment. Although the complete recovery of metal values from the black mass is still a major constraint in the recycling process, there have been various methodologies adopted for the efficient recycling of LIBs which mostly include pyrometallurgical and/or hydrometallurgical techniques. The major focus of this work, lithium iron phosphate (LiFePO4, LFP), has grabbed massive attention with its increasing demand in e-vehicle industries owing to its safety and less use of nonabundantly available metals. Due to their high lithium content, spent LiFePO4 batteries have garnered a lot of research interest for their efficient recovery, thereby bringing higher economic gains. This review focuses exclusively on different methodologies and provides an overview on the recycling of LFPs through various pyrometallurgical, hydrometallurgical, and electrochemical processes by thoroughly analyzing the pertinent literature. With the aim of maximizing the recovery efficiencies of metals along with ambient reaction conditions, we can propose that hydrometallurgical methods were found to have a potential recycling route for LFPs compared to other methods. Thus, currently, the most promising method for LFP recycling appears to be mechanically treating the cells initially and then hydrometallurgically processing the active LFP cathode material. Thus, this review illustrates a comparative study of various methods for the effective recycling of LFPs for making it industrially applicable and environmentally friendly.

Back-to-monomer recycling offers a perspective for yet unrecyclable polyethylene terephthalate (PET) waste like textile fibers, multilayer food trays, or brittle bottles. In this context, depolymerization by alkaline hydrolysis is a promising method which demands for consecutive acidic or electrochemical precipitation to recover terephthalic acid (TA). This study investigates the influence of temperatures up to 90 °C and acidification agents on precipitation of TA from aqueous disodium terephthalate solution. The experiments were conducted with a model reactant prepared from purified TA dissolved in sodium hydroxide. The influence on the TA crystal size and morphology affecting further processing, such as filterability and flowability, are discussed. In comparison to commonly used bulk chemical sulfuric acid, experiments with acetic acid were conducted. An enhanced solubility by diluted acetic acid and elevated precipitation temperature lead to significantly larger crystals. Likewise, filtration times for sulfuric acid can be shortened by more than 80% upon increasing the precipitation temperature from 36.5 to 90 °C. The comparison of yield in dependence of pH for different precipitation acids (phosphoric, hydrochloric, oxalic, citric) emphasizes the effect of solid product removal since even weaker acids than TA lead to a reasonable yield of up to 78% for acetic acid. These results offer a perspective and show the necessity for optimizing precipitation with respect to product quality and processability.

In this work, a photosynthetic kinetic model was employed for identifying the opportunities for improving the light utilization efficiency of an algae in a flashing light regime. The model was used to understand the impact of light/dark cycle times, light intensity, PI curve characteristics, and strain properties on the light utilization efficiency. The model recommended that for any light intensity the light flash time should be optimized only to reduce fast charge carriers in a single flash and reoxidize 50% or a slightly higher fraction of fast charge carriers in a subsequent dark period. The photon rate of 2 charges per light flash resulted in maximum efficiency. The model was then used to predict the impact of a few other opportunities such as a higher specific growth rate with a low saturation light intensity, lower respiration loss rate, and higher fraction of fast charge carriers on the light utilization efficiency. Model simulations suggest that more than 20% improvement in the light utilization efficiency is achievable.

Precise regulation of metal–support interactions to tune the activity and selectivity of catalytic reactions and build structure–property relationships is highly desired in heterogeneous catalysis. Herein, a series of isostructural aluminum-based metal–organic frameworks (MOFs) based on different ligands with tunable polarities were investigated as supports for Pd nanoparticles (NPs), affording five Pd@Al-MOF composites. We find that the polarity of ligands in MOFs plays a critical role on catalytic activity and selectivity in direct hydrogen peroxide (H2O2) synthesis from H2 and O2, which is caused by the charge transfer between the Pd NPs and the MOF supports, as determined by X-ray photoelectron spectroscopy (XPS) measurements. Consequently, the H2O2 yield of Pd@Al-MOFs follows the order of Pd@A520 > Pd@MIL-53(Al)-TDC > Pd@MOF-303 > Pd@MIL-160 > Pd@Al-NDC, which is in line with the order of the polarity of ligands in MOFs. Among them, Pd@A520 possesses the highest H2O2 yield of 1931 mol kg–1Pd h–1, which is approximately 4.9 times higher than that of commercial Pd/C. Moreover, we established multiple quantitative relationships between the ligand polarity of MOFs and H2O2 yield, H2 conversion, H2O2 selectivity, and the H2O2 degradation rate. This work not only provides a new perspective to optimize the activity and selectivity of catalytic reactions and regulate the charge transfer between metals and supports via adjusting the ligand polarity of MOFs, but also builds the quantitative structure–property relationships for the direct synthesis of H2O2.

As one of the substitutes for traditional fossil energy, the biomass resource has attracted extensive attention. Levulinate esters (LEs) are important green and high value-added chemical molecules. Catalytic routes based on acid catalysts are developed for the production of levulinate esters from various biomass-derived materials. In this review, the catalytic route for preparation of levulinate esters from C5/C6 carbohydrates is summarized. The effects of homogeneous and heterogeneous acid systems on the levulinate ester yields and the catalyst recyclability were expounded. The effect of reaction solvents and heating methods on LE selectivity was presented. Given the apparent differences in the synthesis of LEs with different heating methods in current publications, current challenges and prospects for the synthesis of LEs from biomass-derived compounds are provided. The lab-scale catalytic synthesis of levulinate esters from a biomass process has been developed. This review will facilitate and inspire future research on LE synthesis from biomass.

There is no consensus regarding the role of asphaltenes at the oil–water interface. In trying to solve this uncertainty, this work shows for the first time the n-C7 asphaltenes characterization as surfactants and polar oil based on the normalized hydrophilic–lipophilic deviation model (HLDN). Interfacial tension (IFT) and interfacial rheological properties of asphaltene/solvent/brine systems at equilibrium were determined. Additionally, stability and electrical conductivity measurements of emulsions obtained from those systems were performed. The results seem to indicate that when the asphaltenes concentration CA in the oil is equal to the critical nanoaggregate concentration (CNAC), the optimum formulation (HLDN = 0) of the system is reached. When CA 0), asphaltenic clusters have a dual behavior as interfacially active lipophilic aggregates and polar oil.

Highly dispersed Ni2P catalysts (Ni2P/SiO2-DPx) were prepared by reducing the passivation-free precursors, which were obtained through the phosphidation of nickel phyllosilicate with sodium hypophosphite. The strong metal–support interaction of nickel phyllosilicate and the mild phosphidation conditions prevented the agglomeration of Ni particles and resulted in a smaller Ni2P particle size. The superior catalytic performance of the as-prepared Ni2P/SiO2-DP catalysts was evaluated in hydrodesulfurization (HDS) of 4,6-dimethyldibenzothiophene and the hydrogenation of phenanthrene, in comparison with Ni2P/SiO2-IM and CoMoS/γ-Al2O3 prepared from a conventional incipient wetness impregnation method. The passivation-free Ni-P/SiO2-DPx precursors showed great storage stability, and Ni2P/SiO2-DP derived from the stored Ni-P/SiO2-DP precursors exhibited negligible loss of HDS activity. This method provides a potential preparation strategy for the industrial applications of transition metal phosphides without the temperature-programmed reduction and the subsequent passivation process.

The mixing problem of the rotary energy recovery device (RERD) adversely affects the reverse osmosis desalination process. The influence of working conditions on the inflow length and mixing rate in a self-driven hydraulic RERD was studied by analyzing the mass transfer mechanism in the rotor channels via computational fluid dynamics (CFD) simulation. The feasibility and reliability of the simulation were experimentally verified. Channel volume efficiency was defined to analyze the inflow status of channels and the mixing behavior. The simulation data exhibited a linear relationship between the inflow length and the ratio of the flow rate and rotary speed, and the mixing rate represented the quadratic function of the channel volume efficiency. The results indicated that the proposed mathematical model of the inflow length and mixing rate is valid. This model in conjunction with the variation relationship between the rotary speed and the flow rate of the self-driven RERD can help considerably improve the mixing problem of the RERD in the design stage, thus reducing the testing cost.

400 ppm of CO2 was captured with Ru/K2CO3 on K-β″ alumina at 30 °C and was transformed into CH4 successfully when the temperature was increased to 300 °C. K-β″ alumina was employed as the support material, and K+ ions were designed to access Ru particles and induce the activation of adsorbed CO2. By the promotional effect, the K-β″ alumina-supported catalyst displayed a lower methanation temperature (120 °C) than the γ-Al2O3-supported one (150 °C). The K-β″ alumina-supported catalysts also exhibited high CH4 selectivity (79%) and highly stable cyclic properties throughout the tests. Diffuse reflectance infrared Fourier transform spectroscopy revealed that K+ in K-β″ alumina actively intervenes in the formation of intermediates (CO32– and CO). The promotion in reactions will be due to σ → π K backdonation and can assist in their reactions to other intermediates (formate and carbonyl) at 120 °C. This implies that promotion of CH4 intermediates’ formation was aided by the conduction of K+ in K-β″ alumina.

The successful application of antifreeze proteins (AFPs) for biospecimen cryopreservation is limited by their immunogenicity. In this work, three low immunogenic antifreeze peptides are developed based on the functional motif of the Tenebrio molitor antifreeze protein (TmAFP). In vivo tests demonstrate their negligible cytotoxicity to hepatic function, myocardial enzymes, and renal function. Meanwhile, molecular dynamics simulations demonstrate that the −OH groups of residues Thr1 and Thr3 perfectly match the lattice of the ice crystal by H-bond interaction, thus resulting in the adsorption of peptides onto the ice-crystal surface. Accordingly, the peptides exhibit activities on ice-recrystallization inhibition (IRI), thermal-hysteresis (TH), and ice-crystal shaping. Furthermore, these peptides can also protect cell membranes. During the cryopreservation of NIH/3T3 cells, the addition of only 0.5% peptides can significantly improve cell survival rates (from 37.86% to 81.32%). This work provides new insights to develop biocompatible agents for cryopreservation.

Covalent organic framework (COF) membrane materials are being increasingly utilized in gas separation processes due to their low-carbon, clean, and efficient properties. These materials are expected to have large-scale industrial applications in natural gas clean-up and separation processes. The separation effects of COFs materials vary for the CO2 membrane separation process, which has a significant impact on gas recovery. This paper aims to compare the mass transfer patterns of different COFs to separate CO2 and to expose the mechanism of separation. Employing a combination of Monte Carlo (GCMC) and molecular dynamics (MD) methods, this paper analyzes the mass transfer behaviors of CO2 separation from CH4/CO2. The study also examines the thermodynamic parameters, such as separation temperature, separation pressure, and gas components, to reveal the properties of CO2 separation from different COFs and the transport rules of gas molecules at the microscopic level. The findings suggest that pore size, CO2 concentration, and lower temperature environment contribute to the ability of CO2 adsorption. Additionally, COFs with oxygen-containing groups (NUS-2, COF-5, etc.) have better diffusion separation ability, and the AA stacking forms should be maintained during the process of completing the diffusion separation CO2. This paper could provide the essential basis for the design and adjustment of the structure of COFs and the enhancement of the gas membrane separation technology.

Mechanically robust lightweight polyimide foams (PIFs) with anisotropic pore structures were successfully prepared using microwave-assisted foaming and thermal imidization. The foaming behavior of polyester ammonium salt powders was assessed by rheological and TG-FTIR analyses. The release of volatile gases (e.g., H2O, tetrahydrofuran, and methanol) between 85 and 150 °C led to the directional growth of foam pores during microwave treatment, which was critical for endowing PIFs with excellent thermal insulation and mechanical properties. The use of 4,4′-diaminobenzanilide (DABA) as the copolymerization reagent enhanced the compressive strength@50% strain (92.25 kPa) in the vertical direction (i.e., pore growth direction) and high elasticity in the horizontal direction (compression response rate reached up to 98.95%). The PIFs demonstrated exceptional thermal stability under both inert and air atmospheres. Meanwhile, PIFs exhibited anisotropic thermal insulation behavior, exhibiting a thermal conductivity as low as 0.0264 W/(m·K) in the horizontal direction (i.e., perpendicular to the pore growth direction), which was ideal for thermal insulation purpose under high temperatures. Therefore, PIFs with excellent mechanical performance and exceptional heat resistance and thermal insulation properties were facilely prepared, which show promising applications in high-end engineering sectors.

Improving the aqueous solubility of poorly soluble hydrophobic compounds is a topic of great interest to the pharmaceutical, chemical, and food industries. The poor solubility of these compounds in water poses a challenge in developing sustainable processes for their extraction, separation, and formulation. Therefore, in this study, the use as hydrotropes of biobased solvents such as γ-valerolactone (GVL), Cyrene, ethyl lactate, and alkanediols (1,2-propanediol, 1,5-pentanediol, and 1,6-hexanediol) to improve the solubility of two model compounds (syringic acid and ferulic acid) in water is investigated. The effects of the concentration and structure of biobased solvents on the solubility of phenolic compounds in aqueous solutions at (303.2 ± 0.5) K were studied. The results showed that the aqueous solubility of the phenolic compounds studied typically increased with the log (KOW) of the hydrotrope (1,2-propanediol < Cyrene < 1,5-pentanediol < GVL < ethyl lactate < 1,6-hexanediol) and the hydrophobicity of the solute; the hydrotropic dissolution of phenolic compounds is shown to depend on both the hydrotrope and the solute. This study shows that some biobased solvents, especially GVL, are excellent hydrotropes. Their renewable nature, low price, and low toxicity make these results particularly relevant to the field of extraction and separation of bioactive compounds.

Inhibiting viscosity increases from hydrate formation has been a persistent flow assurance challenge for decades. In this study, two low-dosage kinetic hydrate inhibitors with 10 wt % hydrophobic content, amphiphilic block copolymers poly(styrene-b-vinylpyrrolidone) and poly(pentafluorostyrene-b-vinylpyrrolidone), were synthesized using reversible addition–fragmentation chain-transfer polymerization with a switchable chain-transfer agent. Aqueous solutions of these copolymers at 700 and 7000 ppm were loaded in a high-pressure rheometer and tested at pressures up to 15 MPag and temperatures from 0 to 6 °C. The dynamic viscosity profiles of the methane hydrates slurries were recorded, and the 700 ppm system reached 200 mPa·s 2.2–2.4 times slower than pure water. This value was 1.3 for the poly(vinylpyrrolidone) homopolymer, suggesting a reduced tendency for hydrate particle adhesion in block copolymer solutions. At 7000 ppm, the relative time did not change substantially, achieving 2.6–2.7 times slower. However, a block copolymer with 5 wt % poly(pentafluorostyrene) at 7000 ppm reached 3.5 times slower, which indicates that the optimal hydrophobic content might differ for each amphiphilic polymer solution. No significant effects of molecular weight and dispersity on hydrate growth were observed for copolymers with similar composition.