Three-dimensional Structure Research Articles

A Robust Network Sodium Carboxymethyl Cellulose-Epichlorohydrin Binder for Silicon Anodes in Lithium-Ion Batteries.

Silicon (Si), as an ideal anode component for lithium-ion batteries, is susceptible to substantial volume changes, leading to pulverization and excessive electrolyte consumption, ultimately resulting in a rapid decline in the cycle stability. Herein, a new sodium carboxymethyl cellulose-epichlorohydrin (CMC-ECH) binder featuring a three-dimensional (3D) network cross-linked structure is synthesized by a simple ring-opening reaction, which can effectively bond the Si anode through abundant covalent and hydrogen bonds to mitigate its pulverization. Benefitting from the merits of the CMC-ECH binder, the electrochemical performance is significantly enhanced compared to the CMC binder. The CMC-ECH binder is applied to Si anodes, a specific capacity of 1054.2 mAh g-1 can be maintained at 0.2 C following 200 cycles under an elevated Si mass loading of around 1.0 mg cm-2, and the corresponding capacity retention is 65.6%. In the case of the LiFePO4//Si@CMC-ECH full battery, the cycle stability exhibits a substantial enhancement compared with the LiFePO4//Si@CMC full battery. Furthermore, the CMC-ECH binder demonstrates compatibility with micron-Si anode materials. Based on the above, we have successfully developed a facilely prepared water-based CMC-ECH binder that is suitable for Si and micron-Si anodes in lithium-ion batteries.

Programming hierarchical anisotropy in microactuators for multimodal actuation.

Microactuators, capable of executing tasks typically repetitive, hazardous, or impossible for humans, hold great promise across fields such as precision medicine, environmental remediation, and swarm intelligence. However, intricate motions of microactuators normally require high complexity in design, making it increasingly challenging to realize at small scales using existing fabrication techniques. Taking inspiration from the hierarchical-anisotropy principle found in nature, we program liquid crystalline elastomer (LCE) microactuators with multimodal actuation tailored to their molecular, shape, and architectural anisotropies at (sub)nanometer, micrometer, and (sub)millimeter scales, respectively. Our strategy enables diverse deformations with individual LCE microstructures, including expanding, contracting, twisting, bending, and unwinding, as well as re-programmable shape transformations of assembled LCE architectures with negative Poisson's ratios, locally adjustable actuation, and changing from two-dimensional (2D) to three-dimensional (3D) structures. Furthermore, we design tetrahedral microactuators with well-controlled mobility and precise manipulation of both solids and liquids in various environments. This study provides a paradigm shift in the development of microactuators, unlocking a vast array of complexities achievable through manipulation at each hierarchical level of anisotropy.

Chloroformate-mediated ring cleavage of indole alkaloids leads to re-engineered antiplasmodial agents.

Natural product ring distortion strategies have enabled rapid access to unique libraries of stereochemically complex compounds to explore new chemical space and increase our understanding of biological processes related to human disease. Herein is described the development of a ring-cleavage strategy using the indole alkaloids yohimbine, apovincamine, vinburnine, and reserpine that were reacted with a diversity of chloroformates paired with various alcohol/thiol nucleophiles to enable the rapid synthesis of 47 novel small molecules. Ring cleavage reactions of yohimbine and reserpine produced two diastereomeric products in moderate to excellent yields, whereas apovincamine and vinburnine produced a single diastereomeric product in significantly lower yields. Free energy calculations indicated that diastereoselectivity regarding select ring cleavage reactions from yohimbine and apovincamine is dictated by the geometry and three-dimensional structure of reactive cationic intermediates. These compounds were screened for antiplasmodial activity due to the need for novel antimalarial agents. Reserpine derivative 41 was found to exhibit interesting antiplasmodial activities against Plasmodium falciparum parasites (EC50 = 0.50 μM against Dd2 cultures), while its diastereomer 40 was found to be three-fold less active (EC50 = 1.78 μM). Overall, these studies demonstrate that the ring distortion of available indole alkaloids can lead to unique compound collections with re-engineered biological activities for exploring and potentially treating human disease.

Cellulose Surface Nanoengineering for Visualizing Food Safety.

Food safety is vital to human health, necessitating the development of nondestructive, convenient, and highly sensitive methods for detecting harmful substances. This study integrates cellulose dissolution, aligned regeneration, in situ nanoparticle synthesis, and structural reconstitution to create flexible, transparent, customizable, and nanowrinkled cellulose/Ag nanoparticle membranes (NWCM-Ag). These three-dimensional nanowrinkled structures considerably improve the spatial-electromagnetic-coupling effect of metal nanoparticles on the membrane surface, providing a 2.3 × 108 enhancement factor for the surface-enhanced Raman scattering (SERS) effect for trace detection of pesticides in foods. Notably, the distribution of pesticides in the apple peel and pulp layers is visualized through Raman imaging, confirming that the pesticides penetrate the peel layer into the pulp layer (∼30 μm depth). Thus, the risk of pesticide ingestion from fruits cannot be avoided by simple washing other than peeling. This study provides a new idea for designing nanowrinkled structures and broadening cellulose utilization in food safety.

Solvent-regulated Formation of Metal/Metal-oxo Nodes in Two Indium Metal-organic Frameworks: Syntheses, Structures, Selective Gas Adsorption and Fluorescence Sensor Properties.

Two water-stable indium metal-organic frameworks, (NH2Me2)3[In3(BTB)4]·12DMA·4.5H2O (In-MOF-1) and (NH2Me2)9[In9O6(BTB)8(H2O)4(DMSO)4]·27DMSO·21H2O (In-MOF-2) (BTB = 4,4¢,4¢¢-benzene-1,3,5-tribenzoate) with 3D interpenetrate structure has been constructed by regulating solvents. Structure analysis revealed that In-MOF-1 has a three-dimensional (3D) structure with a single metal core, while In-MOF-2 features an octahedron cage constructed by three kinds of metal clusters to further form a 3D structure. The fluorescence investigations show that In-MOF-1 and In-MOF-2 are potential MOF-based fluorescent sensors to detect acetone and Fe3+ ions in EtOH or water with high sensitivity, excellent selectivity, recyclability and a low detection limit. Moreover, the fluorescence mechanisms of In-MOF-1 and In-MOF-2 toward acetone and Fe3+ ions were further explained. In addition, In-MOF-2 has higher thermal and framework stability than In-MOF-1. The activated In-MOF-2 presents a high BET surface area of 998.82 m2g-1 and a pore size distribution of 8 to 16 Å. At the same time, In-MOF-2 exhibits high selective CO2 adsorption for CO2/CH4 and CO2/N2, respectively. Furthermore, the adsorption sites and adsorption isotherms were predicted using Grand Canonical Monte Carlo (GCMC) simulations, and the adsorption energy of the lowest-energy adsorption configuration was calculated using molecular dynamics (MD) simulations.

Multibioinspired Hybrid Superwetting Surface for Efficient Fog Collection and Power Generation.

Obtaining water and renewable energy from the atmosphere provides a potential solution to the growing energy shortage. Leveraging the synergistic inspiration from desert beetles, cactus spines, and rice leaves, here, a multibioinspired hybrid wetting rod (HWR) is prepared through simple solution immersion and laser etching, which endows an efficient water collection from the atmosphere. Importantly, benefiting from the bionic asymmetric pattern design and the three-dimensional structure, the HWR possesses an omnidirectional fog collection with a rate of up to 23 g cm-2 h-1. We further show that the HWR could be combined with a droplet-based electricity generator to convert kinetic energy from falling droplets into electrical energy with a maximum output voltage of 200 V and a current of 2.47 μA to light up 28 LEDs. Collectively, this research provides a strategy for synchronous fog collection and power generation, which is promising for environmentally friendly energy production.

Fiber optic probe integrated with colloidal nanoparticles with directional diffraction selectivity for magnetic field vector detection

A fiber optic probe integrated with colloidal nanoparticles with directional diffraction selectivity is proposed for wide-bandwidth magnetic field vector detection. The probe is constructed with the multimode fiber in which the end-surface is integrated with the Fe3O4@C colloidal nanoparticles by a silicone tube. The colloidal nanoparticles form a three-dimensional photonic crystal structure by magnetic field for diffraction selectivity. The lattice constant and diffraction angle are adjusted by the intensity and direction of the magnetic field, respectively. Obtaining the directional diffraction light through the magnetic field-induced photonic band gap shift with the wavelength blue shift and reflectivity change is confirmed by theory and experiment. The results show that the maximum sensitivity reaches up to 19.7 nm/mT in response range from 13 mT to 200 mT. For vector detection, the peak wavelength shift from 740 nm to 485 nm and reflectance shift from 71% to 7% covering the 0–45° region is verified. In addition, the proposed method could decouple intensity and direction of the magnetic field completely. The fiber optic probe integrated with colloidal nanoparticles has wide detection range and high sensitivity with rapid response. It will open up new horizons for inspiring design and application of magnetic field vector detection in robot posture control and motion perception.

Experimental Study of Electromagnetic Interference from Concentrated Discharge Channels within the Soil to Adjacent Directly Buried Cables during Lightning Current Inflow to the Ground

Independent lightning rods are often installed in substation grounding systems for lightning protection. The concentrated discharge channel formed when a lightning current flows to the ground through a grounding electrode will cause electromagnetic interference to the directly buried secondary cable. And the three-dimensional structure of the discharge channel will affect the transient electromagnetic field distribution, thereby affecting the electromagnetic transients on cable shields. In order to explore the influence of soil discharge phenomena on the electromagnetic interference of the directly buried secondary cable, in this paper, we carried out experiments on cables in two different grounding modes, single-ended and double-ended grounding, and captured image of soil discharge channels. The results show that the cable grounding mode will affect the coupling mode that causes the shielding layer current. The relative spatial position of the soil discharge channel and the cable has a significant impact on the magnitude of the shielding layer current under both grounding modes. The water content and salt content of the soil also have different degrees of influence on the coupling current of the shielding layer in different grounding modes.

Enhanced In Vitro Recapitulation of In Vivo Liver Regeneration by Co-Culturing Hepatocyte Organoids with Adipose-Derived Mesenchymal Stem Cells, Alleviating Steatosis and Apoptosis in Acute Alcoholic Liver Injury

Hepatocyte organoids (HOs) have superior hepatic functions to cholangiocyte-derived organoids but suffer from shorter lifespans. To counteract this, we co-cultured pig HOs with adipose-derived mesenchymal stem cells (A-MSCs) and performed transcriptome analysis. The results revealed that A-MSCs enhanced the collagen synthesis pathways, which are crucial for maintaining the three-dimensional structure and extracellular matrix synthesis of the organoids. A-MSCs also increased the expression of liver progenitor cell markers (KRT7, SPP1, LGR5+, and TERT). To explore HOs as a liver disease model, we exposed them to alcohol to create an alcoholic liver injury (ALI) model. The co-culture of HOs with A-MSCs inhibited the apoptosis of hepatocytes and reduced lipid accumulation of HOs. Furthermore, varying ethanol concentrations (0–400 mM) and single-versus-daily exposure to HOs showed that daily exposure significantly increased the level of PLIN2, a lipid storage marker, while decreasing CYP2E1 and increasing CYP1A2 levels, suggesting that CYP1A2 may play a critical role in alcohol detoxification during short-term exposure. Moreover, daily alcohol exposure led to excessive lipid accumulation and nuclear fragmentation in HOs cultured alone. These findings indicate that HOs mimic in vivo liver regeneration, establishing them as a valuable model for studying liver diseases, such as ALI.

Impact of the Three-Dimensional Arrangements of Polyhydroxylated Crosslinkers on the Resulting Properties of Chitosan-Based Hydrogels

Chitosan was subjected to a crosslinking reaction with three polyhydroxylated diacids (glucaric (GlcA), mannaric (ManA), and mucic (MucA) acids) that only differ in the spatial orientation of their hydroxyl groups. This work aimed to obtain experimental evidence of the impact of the three-dimensional arrangement of the crosslinkers on the resulting properties of the products. In all the cases, the products were hydrogels, and their chemical structures were fully elucidated by FT-IR spectroscopy and conductometric titration. Thermogravimetric and morphological studies were also carried out. The specific surface area of all the products was similar and higher than that of native chitosan. Moreover, all hydrogels were characterized in terms of viscoelastic properties and long-term stability under external perturbation. Furthermore, their lead adsorption efficiency and swelling capacity were assessed. Despite the resemblant chemical structure in all the hydrogels, Ch/ManA exhibited the highest lead adsorption capacity, (Ch/ManA: 93.8 mg g−1, Ch/GlcA: 82.9 mg g−1, Ch/MucA: 79.2 mg g−1), while Ch/GlcA exhibited a remarkably higher swelling capacity (i.e., ~30% more than Ch/MucA and ~40% more than Ch/ManA). The results obtained herein evidenced that the selection of the polyhydroxylated crosslinker with the appropriate three-dimensional structure could be crucial to finely adjust the final materials’ features.

Experimental and numerical investigation of heat sinks constructed by anisotropic 3-D Turing patterns

Heat dissipation is a critical issue for various engineering applications such as electronic devices, turbine blades and batteries. Existing heat sink structures contained inherent shortages in geometric flexibility which prevented further development of heat dissipation technologies. This study proposed a self-organized design method for heat sinks inspired by Turing Patterns (TP) in nature morphogenesis. The biomimetic structures were parametrically controlled with the aid of reaction-diffusion equations in terms of feature size, feature density, structural morphology and structural orientation. The metallic selective laser melting (SLM) technology was adopted to fabricate the three-dimensional (3-D) heat sinks. Experimental and numerical evaluations were conducted to compare TP structures with traditional pin-fin (PF) arrays baselines. Results showed substantial advantages of the TP structures in regulating flow field and enhancing height-wise fluid mixing. The thermal performance factor (TPF) of TP structures is approximately 45 % higher than traditional PF structures with similar feature sizes. The globally averaged magnitude of height-wise velocities of TP structure is around 2.4 times larger than that of PF structures due to the existence of the threshold-like and bridge-like structures. With the aid of three-dimensional structures, full utilization of the coolant was achieved to further increase the heat transfer intensity, while a high synergic level was formed within the flow field and temperature field to reduce the pressure drop. The design method proposed in this study demonstrated strong capability in tuning three-dimensional flow field and is expected to provide new insights to the heat transfer area that faces nonuniform thermal conditions and inhomogeneous flow conditions.

Self-Propagating Fabrication of a 3D Graphite@rGO Film Anode for High-performance Potassium-Ion Batteries.

Graphite, with abundant resources and low cost, is regarded as a promising anode material for potassium-ion batteries (PIBs). However, because of the large size of potassium ions, the intercalation/deintercalation of potassium between the interlayers of graphite results in its huge volume expansion, leading to poor cycling stability and rate performance. Herein, a self-propagating reduction strategy is adopted to fabricate a flexible, self-supporting 3D porous graphite@reduced graphene oxide (3D-G@rGO) composite film for PIBs. The 3D porous network can not only effectively mitigate the volume expansion in graphite but also provide numerous active sites for potassium storage as well as allow for electrolyte penetration and rapid ion migration. Therefore, compared to the pristine graphite anode, the flexible 3D-G@rGO film electrode exhibits greatly improved K-storage performance with a reversible capacity of 452.8 mAh g-1 at 0.1 C and a capacity retention rate of 80.4% after 100 cycles. It also presents excellent rate capability with a high specific capacity of 139.1 and 94.2 mAh g-1 maintained at 2 and 5 C, respectively. The proposed self-propagating reduction strategy to construct a three-dimensional self-supporting structure is a viable route to improve the structural stability and potassium storage performance of graphite anodes.

Therapeutic Application and Structural Features of Adeno-Associated Virus Vector

Adeno-associated virus (AAV) is characterized by non-pathogenicity, long-term infection, and broad tropism and is actively developed as a vector virus for gene therapy products. AAV is classified into more than 100 serotypes based on differences in the amino acid sequence of the capsid protein. Endocytosis involves the uptake of viral particles by AAV and accessory receptors during AAV infection. After entry into the cell, they are transported to the nucleus through the nuclear pore complex. AAVs mainly use proteoglycans as receptors to enter cells, but the types of sugar chains in proteoglycans that have binding ability are different. Therefore, it is necessary to properly evaluate the primary structure of receptor proteins, such as amino acid sequences and post-translational modifications, including glycosylation, and the higher-order structure of proteins, such as the folding of the entire capsid structure and the three-dimensional (3D) structure of functional domains, to ensure the efficacy and safety of biopharmaceuticals. To further enhance safety, it is necessary to further improve the efficiency of gene transfer into target cells, reduce the amount of vector administered, and prevent infection of non-target cells.

Vanadium as a Ti-like mediator boosting electronic transmission in Fe-based MOFs for photocatalytic sterilization

Efficient metal–organic frameworks (MOFs) photocatalytic bactericidal catalysts are urgently needed in water purification. Herein, a Fe-MOF (MIL-88B-NH2(V1Fe5) with promoted electron transport was achieved by vanadium (V) ions doping and V/Fe ratio optimization, showing excellent photocatalytic bactericidal activity against E. coli under visible light irradiation (99.92%). The efficient antibacterial mechanism, V as a Ti-like mediator boosting electronic transmission in MIL-88B-NH2(V1Fe5), was revealed by its band structure, transient photocurrent, electrochemical impedance spectroscopy, and scavenger quenching experiments. The enhancement of photocatalytic bactericidal performance of Fe-MOFs by V–ion-doping was confirmed by two other Fe-MOFs, MIL-53-NH2(V1Fe5) and MIL-101-NH2(V1Fe5), with the same metal ions and ligands, both of which have higher performance than the corresponding undoped MOFs. Among them, MIL-88B-NH2(V1Fe5) exhibits the highest photocatalytic bactericidal activity due to its suitable metal clusters ([M(μ 3-O)] cluster) and topological structure (three-dimensional rhomboid network structure). This work demonstrated the amplification effect of V ion doping on electron transport in Fe-MOFs photocatalysts.

Soul: An OCTA dataset based on Human Machine Collaborative Annotation Framework

Branch retinal vein occlusion (BRVO) is the most prevalent retinal vascular disease that constitutes a threat to vision due to increased venous pressure caused by venous effluent in the space, leading to impaired visual function. Optical Coherence Tomography Angiography (OCTA) is an innovative non-invasive technique that offers high-resolution three-dimensional structures of retinal blood vessels. Most publicly available datasets are collected from single visits with different patients, encompassing various eye diseases for distinct tasks and areas. Moreover, due to the intricate nature of eye structure, professional labeling not only relies on the expertise of doctors but also demands considerable time and effort. Therefore, we have developed a BRVO-focused dataset named Soul (Source of ocular vascular) and propose a human machine collaborative annotation framework (HMCAF) using scrambled retinal blood vessels data. Soul is categorized into 6 subsets based on injection frequency and follow-up duration. The dataset comprises original images, corresponding blood vessel labels, and clinical text information sheets which can be effectively utilized when combined with machine learning.

A novel variant in the keratin 12 gene in a four-generation Chinese family with high myopia.

High myopia is a major cause of visual impairment, and genetic factors play crucial roles in the pathogenesis. We performed this study to identify candidate genes for the development of high myopia in a four-generation Chinese family with myopia. All family members with myopia and 100 healthy participants were included in this study. Data were obtained on demographics, disease history, and ocular examination results. We performed whole exome sequencing of the genomic DNA and Sanger sequencing to verify the variants. Functional analyses of the variant were performed using software programmes. Nine of thirteen family members were found to have high myopia, amongst which two members were also diagnosed keratoconus. A missense variant in the keratin 12 gene (KRT12, p.Val410Gly) was detected in all high myopia cases but not in other family members without high myopia or the controls. The variant was predicted to be benign by online software programmes. However, modelling of the three-dimensional structure of the protein clearly revealed conformational changes caused by the mutation. A missense mutation in the KRT12 gene was identified in this Chinese family, which may be associated with the pathogenesis of high myopia.

Immunoinformatics design and synthesis of a multi-epitope vaccine against Helicobacter pylori based on lipid nanoparticles

Helicobacter pylori (H. pylori) is responsible for various chronic or acute diseases, such as stomach ulcers, dyspepsia, peptic ulcers, gastroesophageal reflux, gastritis, lymphoma, and stomach cancers. Although specific drugs are available to treat the bacterium's harmful effects, there is an urgent need to develop a preventive or therapeutic vaccine. Therefore, the current study aims to create a multi-epitope vaccine against H. pylori using lipid nanoparticles. Five epitopes from five target proteins of H. pylori, namely, Urease, CagA, HopE, SabA, and BabA, were used. Immunogenicity, MHC (Major Histocompatibility Complex) bonding, allergenicity, toxicity, physicochemical analysis, and global population coverage of the entire epitopes and final construct were carefully examined. The study involved using various bioinformatic web tools to accomplish the following tasks: modeling the three-dimensional structure of a set of epitopes and the final construct and docking them with Toll-Like Receptor 4 (TLR4). In the experimental phase, the final multi-epitope construct was synthesized using the solid phase method, and it was then enclosed in lipid nanoparticles. After synthesizing the construct, its loading, average size distribution, and nanoliposome shape were checked using Nanodrop at 280 nm, dynamic light scattering (DLS), and atomic force microscope (AFM). The designed vaccine has been confirmed to be non-toxic and anti-allergic. It can bind with different MHC alleles at a rate of 99.05%. The construct loading was determined to be about 91%, with an average size of 54 nm. Spherical shapes were also observed in the AFM images. Further laboratory tests are necessary to confirm the safety and immunogenicity of the multi-epitope vaccine.

PhAI: A deep-learning approach to solve the crystallographic phase problem.

X-ray crystallography provides a distinctive view on the three-dimensional structure of crystals. To reconstruct the electron density map, the complex structure factors [Formula: see text] of a sufficiently large number of diffracted reflections must be known. In a conventional experiment, only the amplitudes [Formula: see text] are obtained, and the phases ϕ are lost. This is the crystallographic phase problem. In this work, we show that a neural network, trained on millions of artificial structure data, can solve the phase problem at a resolution of only 2 angstroms, using only 10 to 20% of the data needed for direct methods. The network works in common space groups and for modest unit-cell dimensions and suggests that neural networks could be used to solve the phase problem in the general case for weakly scattering crystals.

A Novel Frameshift Mutation of HBB Causing Dominant β-Thalassemia in a Chinese Individual

We reported a rare β-thalassemia patient, a 41-year-old Chinese male with small cell hypopigmentation anemia, jaundice and splenomegaly as the main clinical symptoms. By using Next-Generation Sequencing (NGS), we identified a novel de novo HBB mutation(c.358_365dup, p.Phe123Alafs*39) which resulted in an abnormally prolonged β-globin chain comprising 159 amino acid residues. The secondary and three-dimensional structures of the β-globin predicted that the novel prolonged β-globin chain has a considerable risk of instability in the hemoglobin, and leads to clinical phenotype. This study contributes to the enrichment of the genetic pathogenic mutation database for thalassemia and underscores the significance of NGS in the screening of mutations for thalassemia families.

A library for innovative category exemplars (ALICE) database: Streamlining research with printable 3D novel objects.

This paper introduces A Library for Innovative Category Exemplars (ALICE) database, a resource that enhances research efficiency in cognitive and developmental studies by providing printable 3D objects representing 30 novel categories. Our research consists of three experiments to validate the novelty and complexity of the objects in ALICE. Experiment 1 assessed the novelty of objects through adult participants' subjective familiarity ratings and agreement on object naming and descriptions. The results confirm the general novelty of the objects. Experiment 2 employed multidimensional scaling (MDS) to analyze perceived similarities between objects, revealing a three-dimensional structure based solely on shape, indicative of their complexity. Experiment 3 used two clustering techniques to categorize objects: k-means clustering for creating nonoverlapping global categories, and hierarchical clustering for allowing global categories that overlap and have a hierarchical structure. Through stability tests, we verified the robustness of each clustering method and observed a moderate to good consensus between them, affirming the strength of our dual approach in effectively and accurately delineating meaningful object categories. By offering easy access to customizable novel stimuli, ALICE provides a practical solution to the challenges of creating novel physical objects for experimental purposes.