advanced energy

The dissolution testing method described in the United States Pharmacopeia (USP) Chapter ⟨711⟩ is widely used for assessing the release of active pharmaceutical ingredients from solid dosage forms. However, extensive use over the years has revealed certain issues, including high experimental intervariability observed in specific formulations and the settling of particles in the dead zone of the vessel. To address these concerns and gain a comprehensive understanding of the hydrodynamic conditions within the USP 2 apparatus, computational fluid dynamic simulations have been employed in this study...

The variational quantum eigensolver (VQE) framework has been instrumental in advancing near-term quantum algorithms. However, parameter optimization remains a significant bottleneck for VQE, requiring a large number of measurements for successful algorithm execution. In this paper, we propose sequential optimization with approximate parabola (SOAP) as an efficient and robust optimizer specifically designed for parameter optimization of the unitary coupled-cluster ansatz on quantum computers. SOAP leverages sequential optimization and approximates the energy landscape as quadratic functions, minimizing the number of energy evaluations required to optimize each parameter...

Anisotropic growth of nanomaterials enables advances in building diverse and complex architectures, which exhibit unique properties and enrich the choice of nano-building modules for electrochemical sensor devices. Herein, an anisotropic growth method was proposed to anchor gold nanoparticles (AuNPs) onto both ends of quasi-two-dimensional CdSe semiconductor quantum nanoplatelets (NPLs), appearing with a monodisperse and uniform nano-dumbbell shape. Then, these AuNPs were exploited as natural anchor points and further initiated self-assembly to create complex architectures via dithiol bridges...

Solution-based methods for fabricating all-inorganic perovskite film arrays often suffer from limited control over nucleation and crystallization, resulting in poor homogeneity and coverage. To improve film quality, advanced vapor deposition techniques are employed for continuous film. Here, the vapor deposition strategy to the all-inorganic perovskite films array, enabling area-selective deposition of perovskite through substrate modulation is expanded. It can yield a high-quality perovskite film array with different pixel shapes, various perovskite compositions, and a high resolution of 423 dpi...

For decreasing the global cost of corrosion, it is essential to understand the intricate mechanisms of corrosion and enhance the corrosion resistance of materials. However, the ambiguity surrounding the dominant mechanism of calcium-magnesium aluminosilicate (CMAS) molten salt corrosion in extreme environments hinders the mix-and-matching of the key rare earth elements for increasing the resistance of monosilicates against corrosion of CMAS. Herein, an approach based on correlated electron microscopy techniques combined with density functional theory calculations is presented to elucidate the complex interplay of competing mechanisms that control the corrosion of CMAS of monosilicates...

Dramatic growth of lithium dendrite, structural deterioration of LiCoO2 (LCO) cathode at high voltages, and unstable electrode/electrolyte interfaces pose significant obstacles to the practical application of high-energy-density LCO||Li batteries. In this work, a novel eutectogel electrolyte is developed by confining the nonflammable eutectic electrolyte in a polymer matrix. The eutectogel electrolyte can construct a robust solid electrolyte interphase (SEI) with inorganic-rich LiF and Li3 N, contributing to a uniform Li deposition...

Cancer metastasis is the leading cause of mortality in patients with hepatocellular carcinoma (HCC). To meet the rapid malignant growth and transformation, tumor cells dramatically increase the consumption of nutrients, such as amino acids. Peptide transporter 1 (PEPT1), a key transporter for small peptides, has been found to be an effective and energy-saving intracellular source of amino acids that are required for the growth of tumor cells. Here, the role of PEPT1 in HCC metastasis and its underlying mechanisms is explored...

Reaction rate theory has been at the center of physical chemistry for well over one hundred years. The evolution of the theory is not only of historical interest. Reliable and accurate computation of reaction rates remains a challenge to this very day, especially in view of the development of quantum chemistry methods, which predict the relevant force fields. It is still not possible to compute the numerically exact rate on the fly when the system has more than at most a few dozen anharmonic degrees of freedom, so one must consider various approximate methods, not only from the practical point of view of constructing numerical algorithms but also on conceptual and formal levels...

Various acoustic materials have been developed to resolve noise pollution problem in many industries. Especially, materials with porous structure have been broadly used to absorb sound energy in civil construction and transportation area. Polyurethane (PU) porous materials possess excellent damping properties, good toughness and well-developed pore structures, which have a broad application prospect in sound absorption field. This work aimed to summarize the recent progress of fabrication and structure for PU porous materials in sound absorption application...

In this study we aim to manipulate the optoelectronic and photoluminescence properties of diamond-shaped graphene quantum dots (DSGQDs) in order to make them suitable for solar cells and photovoltaic devices. Using DFT and performing many-body effects studies, we investigate the impact of N, B, O, P and S heteroatom doping on DSGQDs in three different positions, namely the zigzag edge, the armchair corner and the surface, in order to identify the most appropriate and promising configurations. All the doped GQDs are found to be chemically stable making it possible to realize them experimentally...

This study investigates the characteristics of the Ba0.67 Ni0.33 Mn1- x Fe x O3 perovskite compound, focusing on its structural and electrical aspects under varying Fe doping levels at the Mn-site ( x = 0, 0.2). X-ray diffraction patterns confirm the material's consistent structure, with Fe3+ ions substituting Mn3+ ions while maintaining their identical ionic radius. Nano-crystallinity studies reveal single-phase crystallization in the orthorhombic structure with space group Imma . Samples are prepared through conventional solid-state sintering...

In this research, we explain the production of sodium-doped hydroxyapatite (Na_HAp) via wet chemical precipitation, followed by crystal modification. To enhance its photocatalytic activity different % of (0.25, 0.5, 1, and 2) sodium doped into HAp crystal. It has been demonstrated that doping is an effective method for modifying the properties of nanomaterials, such as their optical performance and chemical reactivity. Several instrumental approaches were used to characterize this newly synthesized sodium-doped HAp (Na_HAp), e...

This manuscript presents a multiomics investigation into the metabolic and proteomic responses of wheat to molybdenum (Mo)- and copper (Cu)-based engineered nanomaterials (ENMs) exposure via root and leaf application methods. Wheat plants underwent a four-week growth period with a 16 h photoperiod (light intensity set at 150 μmol·m-2 ·s-1 ), at 22 °C and 60% humidity. Six distinct treatments were applied, including control conditions alongside exposure to Mo- and Cu-based ENMs through both root and leaf routes...

Polyethylene terephthalate (PET), one of the most ubiquitous engineering plastics, presents both environmental challenges and opportunities for carbon neutrality and a circular economy. This review comprehensively addressed the latest developments in biotic and abiotic approaches for PET recycling/upcycling. Biotically, microbial depolymerization of PET, along with the biosynthesis of reclaimed monomers [terephthalic acid (TPA), ethylene glycol (EG)] to value-added products, presents an alternative for managing PET waste and enables CO2 reduction...

This research elucidates novel insights into the electrochemical properties and degradation phenomena of propylene carbonate (PC)-based supercapacitors at a large-scale 18650 cylindrical jelly-roll cell level. Central to our findings is the identification of 2-ethyl-4-methyl-1,3-dioxolane (EMD) as a hitherto undocumented decomposition by-product, highlighting the nuanced complexity of PC electrolyte stability. We further demonstrate that elevated operational voltages precipitate accelerated electrolyte degradation, underscoring the criticality of defining the operational voltage window for maximizing device longevity...

INTRODUCTION: In the present work, a series of novel pyridine carboxamides 3(a-h) were synthesized and screened with antibacterial activity. This research explores the application of Density Functional Theory (DFT) in studying biological systems at the quantum mechanical level, particularly in the context of drug design. DFT offers a streamlined approach to quantum mechanical calculations, making it indispensable in various scientific fields, and for its exceptional accuracy, reduced computational time, and cost-effectiveness has become a pivotal tool in computational chemistry...

Tin-lead (Sn-Pb) mixed perovskite with a narrow bandgap is an ideal candidate for single-junction solar cells approaching the Shockley-Queisser limit. However, due to the easy oxidation of Sn2+ , the efficiency and stability of Sn-Pb mixed perovskite solar cells (PSCs) still lag far behind that of Pb-based solar cells. Herein, highly efficient and stable FA0.5 MA0.5 Pb0.5 Sn0.5 I0.47 Br0.03 compositional PSCs are achieved by introducing an appropriate amount of multifunctional Tin (II) oxalate (SnC2 O4 ). SnC2 O4  with compensative Sn2+ and reductive oxalate group C2 O4 2- effectively passivates the cation and anion defects simultaneously, thereby leading to more n-type perovskite films...

Fluorescence resonance energy transfer (FRET) from the excited state of the donor to the ground state of the acceptor is one of the most important fluorescence mechanisms and has wide applications in light-harvesting systems, light-mediated therapy, bioimaging, optoelectronic devices, and information security fields. The phenomenon of sequential energy transfer in natural photosynthetic systems provides great inspiration for scientists to make full use of light energy. In recent years, discrete supramolecular assemblies (DSAs) have been successively constructed to incorporate donor and multiple acceptors, and to achieve multi-step FRET between them...

Developing comprehensive scenarios for the shipping sector has been a challenge for the Integrated Assessment Model (IAMs) community, influencing how attainable decarbonization is in the sector, and for Earth System Models (ESMs), impacting the climate contribution of shipping emissions. Here we present an approach to develop spatially explicit energy demand projections for shipping in alignment with the Shared Socioeconomic Pathways framework and IAMs projections of global fossil fuel demand. Our results show that shipping could require between 14 and 20 EJ by 2050, corresponding to a 3% and 44% increase from 2018 for the SSP1-1...

The conversion of waste biomass into a value-added carbonaceous nanomaterial highlights the appealing power of biomass valorization. The advantages of using sustainable and cheap biomass precursors exhibit the tremendous opportunity for boosting energy production and their application in environmental remediation processes. This review emphasis the development and production of carbon-based nanomaterials derived from biomass, which possess favourable characteristics such as biocompatibility and photoluminescence...