Covalent Bonds Research Articles

Systematic Analysis on The Development and Potential Use of Novel Semiconductors

Silicon-based transistors and integrated circuits, crucial for modern technology, are facing limitations due to scaling constraints. As transistors shrink, their performance is capped, affecting advanced technologies like AI, IoT, and 5G. Gallium nitride (GaN), with a melting point 200°C higher than silicon, presents a promising alternative due to its superior high-power and high-frequency performance. This essay reviews silicon’s semiconductor limitations and highlights the advancements in silicon carbide and Gan. The basic theories, such as electron mobility, energy level and covalent bond, are analyzed, and it is found that GaN is better than Sic and Si, but the three examples of semiconductors have different development fields in different fields. It compares the benefits of traditional silicon with these novel semiconductors, focusing on high-frequency and high-temperature performance. The essay also discusses current development, issues, and future predictions in semiconductor technology. Exploring new materials like GaN and silicon carbide addresses the technical challenges of silicon and enhances device performance, broadening technological possibilities.

Hierarchically Structured Conductive Lanthanide Metal Organic Framework Nanorods for Ultrastable Flexible Magnesium Ion Capacitors

AbstractAqueous multivalent metal ion capacitors are very attractive owing to their high capacitance, low cost, environmental benignity, and safety. Herein, hierarchically structured, conductive lanthanide metal‐organic frameworks (MOFs) assembled by nanorods for ultrastable flexible magnesium ion capacitors (MICs) is designed. Three MOFs, consisting of lanthanide metals (La, Ho, and Yb) and 2,3,6,7,10,11‐hexahydroxytriphenylene (HHTP), are structurally stabilized through the covalent bonds and electronically conductive due to π‐d conjugation. Among 3 MOFs, Ho‐HHTP electrodes in a full‐cell system achieved long‐term cyclic stability with a high capacitance retention of 65.0% after 12 000 cycles and a high Coulombic efficiency of 96.9%. Furthermore, flexible pouch cells are fabricated using Ho‐HHTP as anode, reduced graphene oxide as cathode, and poly(vinyl alcohol) (PVA)/Mg(ClO4)2 as gel electrolyte, demonstrating a low capacitance decay rate of 0.00444% per cycle during 10 000 cycles owing to the hierarchical structure and intrinsic electronic conductivity. As indicated by density functional theory and spectroscopic characterizations, Mg2+ ions are faradaically stored in the catechol part of the ligand, and Mg2+ inserted into the vacant Ho sites contributes to structural stability. Furthermore, operando 2D correlation Raman spectroscopy identified how Mg2+ ions interact with the ligand of Ho‐HHTP and demonstrated the sequential change of peak change.

Polyphenol-treatment without preceding glutaraldehyde fixation: a potential paradigm change for bioprosthetic heart valves

Abstract Background Glutaraldehyde (GA) is the common fixative agent for bioprosthetic heart valves (BHVs). However, its chemical instability can expose calcium binding sites and, at commercially used concentrations, GA does not ensure effective immunological tolerance, triggering an immune response correlated to degeneration. Recently, polyphenols (PPs) achieved an almost complete xenoantigens inactivation in GA-fixed BHVs ensuring chemical stability of the treated tissue while improving mechanical characteristics and adding anti-infective and anti-thrombotic properties [1-4]. Purpose A new PP-based treatment has been introduced as a potential GA substitute in BHV manufacturing. The unique chemical properties of PPs permit them to interact with the tissue through stable chemical bonds without depolymerization over time, achieving several improvements that promise to extend the long-term durability of BHVs (Fig.1). Methods The study compared the effects of two cross-linking methods on bovine pericardial tissue: (1) traditional fixation in GA, and (2) treatment with PPs without GA. The type of chemical interaction between PPs and tissue was evaluated through nuclear magnetic resonance. The xenoantigens inactivation was quantified in-vitro by ELISA test and in-vivo in a humanized mouse animal model. Biomechanical properties were assessed through uniaxial stress-strain tests and cross-link density through the shrinkage temperature test. The protective effect against bacterial adhesion was evaluated against a strain of S aureus, while the inhibition of thrombosis was evaluated in-vivo in a pig animal model and in-vitro in a blood-loop using bovine blood with radio-labeled platelets. Results PPs effectuated multiple chemical bonds with and within the pericardium including cross-links based on covalent and hydrogen bonds, stacking, and electrostatic interactions. The inactivation of over 90% of surface-xenoantigens of the treated tissue allowed for superior biocompatibility (compared to <50% by commercial GA concentrations). The increase in elongation exhibited by PP-treated tissue confirmed excellent biomechanical features (Fig.2) while a sufficient degree of cross-linking was demonstrated through an adequate shrinkage temperature. Furthermore, a significant degree of bacterial adhesion (86% inhibition evaluated with S. aureus) and thrombus formation (Fig.2, up to 90% inhibition) were observed. Conclusion There is a real clinical need for improved chemical stability, calcification resistance, and immunological tolerance of current BHVs (surgical and transcatheter). PP technology may substitute the use of GA extending their performance and durability, thereby opening trans-catheter heart valves to younger patients. Reducing the need for mechanical heart valves would also address the associated risks of lifelong anticoagulation therapy.Figure 1Figure 2

Effect of Nanostructure and Crosslinks on Impact Resistance of Carbon Nanotube Films Under Micro-Ballistic Impact.

Carbon nanotube (CNT) films show great promise as an advanced bulletproof materials due to their excellent energy dissipation ability under impact loadings. However, it is challenging to determine the optimized architecture structure of CNTs to enhance the impact resistance of CNT films. In this study, the impact behavior of CNT films with various architecture structures werestudied by micro-ballistic impact experiments and coarse-grained molecular dynamics (CGMD) simulations. The micro-ballistic impact experimental results showed that the cross-ply laminated (CPL) structure enhances significantly the specific energy absorption (SEA) of CNT films compared to that with disordered structure due to the synergistic interactions between covalent bonds in CNT chains. On this basis, four CPL-CNT (CCNT) films with the same areal density (ρ2D) but different single-layer areal density ( ) and one disordered CNT (DCNT) film with the same ρ2D as the CCNT films wereconstructed in CGMD models. The simulation results showed that the SEAs of all the four CCNT films are higher than DCNT film, which is consistent with experiments. In addition, the SEAs of CCNT films increase with decreasing . However, too small can lead to local plugging failure of the CNT film and therefore decrease SEA of the CNT film. Moreover, adding crosslinks could further increase the SEAs of both the DCNT and the CCNT films due to the strengthened interactions of adjacent CNTs. The crosslinked CCNT films with appropriate ρ2D is still much higher than the crosslinked DCNT films. Furthermore, it wasfurther found that when the strength of the crosslinks aligns with that of the CNT beads, the CNT film achieves preeminent impact resistance. This study provides a pathway for enhancing the impact resistance of CNT films by optimizing the microstructure and introducing crosslinks betweenCNTs.

A facile method for carbon nanotube/carbon fiber‐reinforced polylactic acid composites

AbstractThe mechanical strength of polylactic acid (PLA) can be improved by carbon fiber (CF) compositing to expand its application in tissue engineering scaffolds. However, the mechanical strength of CF‐reinforced polylactic acid (CFRPLA) composites is compromised due to weak interfacial interaction resulting from the chemically inert surface of CF. In the article, carbon nanotube (CNT) with poly(diallyldimethylammonium chloride) (PDDA) as a coupling agent was covered on CF to improve the chemical activity and roughness of the surface of CF, and then the as‐prepared CF‐PCNT were further incorporated into PLA via melt compounding. The yield strength, modulus, and thermal conductivity of PLA/CF‐PCNT were 14.09%, 7.65%, and 5.24% higher than those of PLA/CF, respectively, and the volume resistivity was 99.74% lower at a 10 wt% loading. The enhancement for the mechanical properties of PLA/CF‐PCNT composites could be ascribed to the mechanical locking, hydrogen bonds and covalent bonds between CF and matrix through the interface modulation of CNT and PDDA. This facile and non‐destructive method offers a novel strategy for the modification of CF fillers.Highlights CF was modified by PDDA and CNT through a facile and non‐destructive method. The active functional groups and roughness on the surface of CF were increased. The surfaces of CFs were characterized by FT‐IR, Raman spectra, XPS and SEM. The interface was improved by mechanical locking, covalent, and hydrogen bonds. The mechanical strength, electrical and thermal conductivity of composites were improved.

Multi-channel machine learning based nonlocal kinetic energy density functional for semiconductors

Abstract The recently proposed machine learning-based physically-constrained nonlocal (MPN) kinetic energy density functional (KEDF) can be used for simple metals and their alloys [Phys. Rev. B 109, 115135 (2024)]. However, the MPN KEDF does not perform well for semiconductors. Here we propose a multi-channel MPN (CPN) KEDF, which extends the MPN KEDF to semiconductors by integrating information collected from multiple channels, with each channel featuring a specific length scale in real space. The CPN KEDF is systematically tested on silicon and binary semiconductors. We find that the multi-channel design for KEDF is beneficial for machine-learning-based models in capturing the characteristics of semiconductors, particularly in handling covalent bonds. In particular, the CPN5 KEDF, which utilizes five channels, demonstrates excellent accuracy across all tested systems. These results offer a new path for generating KEDFs for semiconductors.

Dual Photosensitizers Material for Photodynamic Theraphy

Abstract Fluoride-based upconversion luminescent materials have the advantage of low phonon energy, which can effectively reduce the non-radiative transition process, so that materials have higher luminous efficiency than other matrix materials. The core-shell NaGdF4:Er3+,Yb3+ @NaGdF4:Tm3+,Yb3+ nanoparticals were synthesized by thermal decomposition method. The core-shell structure can effectively avoid the surface quenching effect, meanwhile, Tm3+ in the shell transmits part of the photons in its excited state to Er3+, effectively enhancing the red emission of Er3+ and improving the luminous efficiency of the samples as a whole. The samples were further coated with a layer of mesoporous silica(mSiO2), where the photosensitizer(PS) Ce6 (red light activated) and MC540 (blue-green light activated) were compounded on through covalent bonds and electrostatic forces, respectively. So that three visable lights include red, green,and blue are all emitted from the sample to activate the PSs to produce reactive oxygen species (ROS) under 980nm laser irradiation. In cells experiments, the samples were modified with folic acid (FA), which can mediated the cancer cells to target endocytosis. Notable photodynamic therapy (PDT) efficiency was observed under this dual-photosensitizers composite samples for its ROS generation.

Significantly reduced lattice defects and improved dielectric properties of MgTiO3 based microwave ceramics via supercritical-fluid assisted oxidation technology

Lattice defects play a crucial role in determining the microwave dielectric properties of ceramics. We herein report a simple way to significantly improve the dielectric properties of MgTiO3 based microwave ceramics by restoring the oxygen vacancy via supercritical assisted oxidation (SAO) technology. The high penetrability of SCCO2 fluid makes the OH− groups easy to approach oxygen vacancy, which react with the dangling bonds to form A-O-A (A=Ti/Mg) covalent coordinate bonds. The oxygen vacancy concentration in MgTiO3-CaTiO3 ceramics significantly decreases from 26.7 % to 18.5 % and the Ti-O bond strength is strengthened after SAO treatment. Furthermore, the activation energy Ea increases to 0.60 eV from 0.52 eV, indicating a lower defects density as well. Consequently, MgTiO3-CaTiO3 ceramics treated by SAO exhibit better high-temperature stability in dielectric properties and the Q×f values of MgTiO3-CaTiO3 ceramics increase by 11.3∼19.0 % due to the decreased defects concentration, thereby demonstrating the potential of supercritical fluid technology in achieving performance optimization of microwave dielectric ceramics.

Spring Expanding-like Polarity Reversal in Photoelectrochemical Biosensing.

Although polarity-reversal photoelectrochemical (PEC) analysis can effectively eliminate false-positive and negative signals caused by interferents, achieving high sensitivity and accuracy is still a challenge. Hence, a spring expanding-like polarity reversal strategy with bipolar signal synergistic amplification is first proposed to help build a high-performance PEC analysis system. In this study, l-cysteine (l-cys) is discovered to not only act as a polarity regulator to elaborately reverse photocurrent via its covalent bond to Cu and Bi but also provide a relatively stable electron donor to effectively consume the photogenerated holes compared with commonly used H2O2 and ascorbic acid. More importantly, the amino and electron-rich functional acridine groups in the dye acriflavine endow an electrochemical activity to accelerate electron transfer between the electrode and solution, thus enabling bipolar synergistic signal amplification for acquiring an extremely enlarged photocurrent variation that is of great significance to overcome the rigorous signal prereversal depression and reversal amplification in traditional polarity-reversal systems. Accordingly, the PEC biosensor with the proposed spring expanding-like polarity reversal strategy exhibits excellent sensitivity and accuracy, reflecting ultralow detection limits of 0.04 fM toward lead ions (Pb2+) and good anti-interference ability in the detection of natural water samples. This work provides an avenue for exploring a new polarity reversal strategy for accomplishing high-performance PEC bioanalysis, expected to be widely applied in environmental monitoring, clinical diagnosis, and food supervision.

Synthetic Control of Water-Stable Hybrid Perovskitoid Semiconductors.

Hybrid metal-halide perovskites and their derived materials have emerged as the next-generation semiconductors with a wide range of applications, including photovoltaics, light-emitting devices, and other optoelectronics. Over the past decade, numerous single-crystalline perovskite derivatives have been synthesized and developed. However, the synthetic methods for these derivatives mainly rely on acidic crystallization conditions. This approach leads to crystals comprising metal halide building blocks, which show problematic stability when directly exposed to water. In this study, a methodology is developed for synthesizing hybrid metal-halide compounds using lead iodide and the zwitterionic bifunctional molecule cysteamine (CYS), to form various perovskitoid structures under a broad pH range. Interestingly, the different pH conditions alter the coordination environment of lead halides, leading to lead-sulfide and lead-nitride covalent bond formation. This modification significantly enhances their stability when in direct contact with water, lasting for months. Photoluminescence measurements and first principal density functional theory (DFT) calculations reveal that the perovskitoids synthesized under basic and acidic pH conditions exhibit a direct bandgap nature, while those synthesized under neutral conditions display an indirect bandgap. This approach opens new avenues for manipulating synthetic methods to develop water-stable hybrid semiconductors suitable for a wide range of applications, such as solid-state light emitters.

Synthesis of a gallic acid-based self-healing waterborne polyurethane with a thermo-responsive dynamic phenol-carbamate network for enhanced mechanical strength, antimicrobial activity, and shape memory properties

To expedite the advancement of multifunctional next-generation smart materials, it is imperative to create polymers derived from renewable, green bio-based resources. This paper presents a direct synthesis of thermo-responsive aqueous polyurethanes by combining gallic acid (GA) with isocyanate groups to form a dynamic phenol-carbamate crosslinked network and the incorporation of the metal-organic framework Cu-MOF-2 for synergistic effects. The resulting GA-based polyurethane (MOF-GWPU) exhibits excellent thermal stability and mechanical properties, achieving an ideal balance between mechanical strength and self-healing efficiency. The MOF-GWPU film demonstrates strong antimicrobial efficacy against Escherichia coli and Staphylococcus aureus, highlighting its exceptional antibacterial performance. The thermo-responsive dynamic covalent bonds enable the MOF-GWPU film to rapidly revert from a temporary shape back to its original form. Post-processing experiments further indicate that the crosslinked GA-PU polymer can be efficiently recycled through solution casting and hot-pressing techniques. This design offers a novel approach and valuable insights for advancing the development of multifunctional smart polymers derived from bio-based resources.

Electronic structure evolution during martensitic phase transition in all-d-metal Heusler compounds: the case of Pd2MnTi

Abstract In this study, taking Pd2MnTi as a representative example, the electronic structure evolution during martensitic phase transition in all-d-metal Heusler compounds was systematically studied and revealed theoretically. The calculation and theoretical analysis suggest that Pd2MnTi is not stable in cubic structure and prones to transform to low-symmetric tetragonal structure. By tetragonal deformation, the shrinkage of lattice parameters and the decrease of symmetry promote the electron accumulation between Pd and its first nearest neighboring Ti atom, resulting in the increased covalent hybridization. The occurrence of pesudogap in density of states (DOSs) of tetragonal Pd2MnTi near the Fermi level also verifies the enhancement of covalent bond. Comparatively, the stronger interatomic bond in tetragonal Pd2MnTi, i.e., covalent bond here, would strengthen interatomic coupling and consequently lower the energy of the material. By the martensitic phase transition, more stable state in energy was achieved. Thus, based on the analysis of electronic structure evolution, the nature of martensitic phase transition is a process wherein symmetry breaking weakens the original weak chemical bonds in high-symmetric parent phase and induces the strong chemical bond to lower the energy of the materials and achieve a more stable state. This study could help to deepen the understanding of martensitic phase transition and the exploration of novel materials for potential technical applications.

Predicting potential hard materials in Nb[sbnd]B ternary boride: First-principles calculations

To identify potential superhard materials, we conducted a comprehensive theoretical investigation of the thermodynamic and kinetic stability, mechanical properties, electronic structure, Debye temperatures and melting point of sixteen ternary transition metal borides NbTMBx (x = 1, 2, 4 and TM = Ti, V, Fe, Co, Ni, Zr, Ru, Hf, W, Os) using first-principles methods. Our findings indicate that, with the exception of NbFeB, NbRuB, and NbWB, all other borides exhibit both thermodynamic and kinetic stability. Notably, NbTiB4, NbVB4, NbZrB4 and NbHfB4 demonstrate superior hardness and enhanced resistance to deformation, with NbTiB4 showing an impressive hardness value of 40.84 GPa, positioning it as a promising candidate for superhard materials. Both NbVB4 and NbTiB4 have very high Debye temperatures and melting points and can be used in high temperature environments. We further explored the mechanical properties of NbTiB4 at elevated temperatures by employing a combination of first-principles and quasi-static methods. Our analysis reveals that the elastic constants and moduli of NbTiB4 decrease with increasing temperature. Additionally, bonding analysis indicates that all NbB ternary borides exhibit hybridization involving metallic, ionic, and covalent interactions, resulting in the formation of exceptionally strong covalent bonds between boron atoms.

Enhanced nonlinear optical properties of MXene (Ti3C2Tx) via surface-covalent functionalization with porphyrin

The surface terminations (=O, -OH, and -F) play a key role in determining the physical and chemical properties of MXenes, which have been demonstrated with significant potential in field-effect transistors, humidity sensors, energy storage, and photocatalysis, etc. It is therefore crucial to modify these active functional groups on the surface of MXenes in order to optimize the applicability of these materials. In this study, we introduce a covalent modification strategy to successfully construct a porphyrin-functionalized Ti3C2Tx organic-inorganic nanohybrid (TPP-Ti3C2Tx) by covalently attaching porphyrin molecules to the surface groups on Ti3C2Tx nanosheets for the first time. As revealed by steady-state fluorescence spectra, transient fluorescence spectra, and DFT calculations, the robust covalent bonds between TPP and Ti3C2Tx can effectively promote the photon-induced electron and/or energy transfer within the TPP-Ti3C2Tx nanohybrid. The investigation on the nonlinear optical (NLO) properties of TPP-Ti3C2Tx nanohybrid as well as its precursors, reveals that the TPP-Ti3C2Tx nanohybrid exhibits the highest nonlinear absorption coefficient and the lowest optical limiting threshold among the tested samples at both 532 and 1064 nm, indicating its great potential as a broadband optical limiter for visible and near-infrared wavelengths. This work not only demonstrates the significant promise of covalently-linked TPP-Ti3C2Tx nanohybrid in optical limiting applications but also provides a paradigm for engineering high-performance NLO MXenes-based materials through the covalent modification strategy.

Dynamically Crosslinked Hydrogels Composed of Carboxymethyl Chitosan and Tannic Acid for Sustained Release of Encapsulated Protein

AbstractPolysaccharide‐based hydrogels are promising for biomedical applications such as drug delivery owing to their biocompatibility, biodegradability, and bioactivities. In particular, there is a need for hydrogels with injectability for minimally invasive therapies and controlled sustained release for sustained drug effect. Hydrogels made from carboxymethyl chitosan (CMC) and tannic acid (TA) (CMC‐TA) contain dynamic covalent bonds owing to autoxidation between CMC and TA, and interact with proteins via TA, elucidation of the detailed mechanism of dynamic covalent bonding in CMC‐TA hydrogels will facilitate stable loading and zero‐order release of proteins. Herein, the physical properties of oxidized CMC‐TA (Oxi‐CMC‐TA) prepared for the encapsulation and sustained release of proteins are explored. Following incubation at 37 °C for 24 h, CMC‐TA undergoes secondary crosslinking by autoxidation to produce Oxi‐CMC‐TA. Notably, CMC‐TA is viscoelastic and shear‐thinning, allowing for injection and 3D bioprinting. Indeed, CMC‐TA can be 3D‐printed with green fluorescent protein (GFP) encapsulated in its matrix. Oxi‐CMC‐TA also exhibits an affinity for protein owing to its gallol groups, enabling Oxi‐CMC‐TA to collect GFP in aqueous solutions against a concentration gradient. Moreover, Oxi‐CMC‐TA releases GFP over 15 days. Injectable, 3D‐printable, protein‐collecting, and zero‐order sustained‐releasing Oxi‐CMC‐TA has the potential to make a significant contribution to drug delivery.

Injectable and pH-Responsive Metformin-Loaded Hydrogel for Active Inhibition of Posterior Capsular Opacification.

Posterior capsular opacification (PCO) is a common complication following cataract surgery, which can lead to a significant vision loss. This study introduces a facile method for developing a metformin-derived hydrogel (HCM6) stabilized by dynamic covalent bonds among natural polymers. This hydrogel demonstrates antifibrotic properties, on-demand drug release, pH responsiveness, injectability, and self-healing capabilities. Our in vitro experiments confirmed that the HCM6 hydrogel exhibits excellent biocompatibility, inhibiting lens epithelial cell migration, and transforming growth factor-2β (TGFβ2)-induced α-smooth muscle actin (α-SMA) expression in lens epithelial cells. In vivo studies conducted in a rat extracapsular lens extraction (ECLE) model revealed that HCM6 significantly suppressed PCO after 21 days of implantation with no observed pathological effects on surrounding tissues or the optic nerve. According to our experimental results, the inhibitory mechanism of PCO may be attributed to metformin's suppressive effect on lens cell migration, epithelial-mesenchymal transition (EMT), and lens fiber formation. In summary, the long-acting, controllable, and on-demand release characteristics of the HCM6 hydrogel not only provide an effective strategy for preventing PCO but also offer new avenues for treating undesirable proliferative conditions in ophthalmology and beyond.

Swelling Induced Hardening and Degradation Induced Slow-Expansion Hydrogel for a Modified Cervical Spinal Cord Compression Animal Model.

This study presents the development of a polyurethane hydrogel (PUG) for use in a chronic cervical spinal cord compression animal model, leveraging microphase separation and dynamic covalent bonds to achieve swelling induced hardening and degradation-induced slow expansion. PUG-SS and PUG-SS-60% were synthesized with varying disulfide bond concentrations, offering controllable degradation rates and mechanical properties. The hydrogels demonstrated significant swelling-induced hardening and maintained compression above the cervical spinal cord's intrinsic modulus. MRI and histopathological analyses confirmed effective and sustained spinal cord compression, with PUG-SS-60% showing prolonged effects. Behavioral tests, including the BBB locomotor scale, von Frey pain test, and catwalk gait analysis, indicated quicker motor function recovery with PUG-SS and sustained compression with PUG-SS-60%. In vitro cytotoxicity assays showed no significant hydrogel-induced cell death. This study underscores the potential of PUG-SS-60% for providing controlled, sustained compression in chronic spinal cord compression models, paving the way for advanced nonsurgical treatment strategies and improved understanding of degenerative cervical myelopathy (DCM) pathology.

PreMLS: The undersampling technique based on ClusterCentroids to predict multiple lysine sites.

The translated protein undergoes a specific modification process, which involves the formation of covalent bonds on lysine residues and the attachment of small chemical moieties. The protein's fundamental physicochemical properties undergo a significant alteration. The change significantly alters the proteins' 3D structure and activity, enabling them to modulate key physiological processes. The modulation encompasses inhibiting cancer cell growth, delaying ovarian aging, regulating metabolic diseases, and ameliorating depression. Consequently, the identification and comprehension of post-translational lysine modifications hold substantial value in the realms of biological research and drug development. Post-translational modifications (PTMs) at lysine (K) sites are among the most common protein modifications. However, research on K-PTMs has been largely centered on identifying individual modification types, with a relative scarcity of balanced data analysis techniques. In this study, a classification system is developed for the prediction of concurrent multiple modifications at a single lysine residue. Initially, a well-established multi-label position-specific triad amino acid propensity algorithm is utilized for feature encoding. Subsequently, PreMLS: a novel ClusterCentroids undersampling algorithm based on MiniBatchKmeans was introduced to eliminate redundant or similar major class samples, thereby mitigating the issue of class imbalance. A convolutional neural network architecture was specifically constructed for the analysis of biological sequences to predict multiple lysine modification sites. The model, evaluated through five-fold cross-validation and independent testing, was found to significantly outperform existing models such as iMul-kSite and predML-Site. The results presented here aid in prioritizing potential lysine modification sites, facilitating subsequent biological assays and advancing pharmaceutical research. To enhance accessibility, an open-access predictive script has been crafted for the multi-label predictive model developed in this study.

A Grafting Hydrogen‐bonded Organic Framework for Benchmark Selectivity of C2H2/CO2 Separation under Ambient Conditions

Reticular chemistry and pore engineering have garnered significant advancements in metal‐organic frameworks and covalent organic frameworks, leveraging robust metal‐coordination and covalent bonds. However, these achievements remain elusive in hydrogen‐bonded organic frameworks, hindered by their inherent weakness in hydrogen bonding. Herein, we strategically manipulate the porosity of hydrogen‐bonded frameworks through a grafting approach, culminating in the synthesis of two isomorphic HOFs, HOF‐FJU‐99 and HOF‐FJU‐100, with distinct pore environments. Remarkably, HOF‐FJU‐100, with its microporous architecture, not only showcases exceptional stability but also achieves unparalleled separation efficiency and ultrahigh selectivity for C2H2/CO2 mixtures (50/50, v/v) under ambient conditions. Its IAST selectivity value of 201 stands as a benchmark, towering over all previously reported HOFs. The pore of HOF‐FJU‐100 boasts an electrostatic potential highly favourable for C2H2 adsorption, as evidenced by single crystal X‐ray diffraction analysis revealing multiple hydrogen bonding interactions between C2H2 molecules and the framework. In situ gas‐carrier powder X‐ray diffraction analysis underscores the adaptability of pore structure, dynamically adjusting its orientation in response to C2H2, thereby enabling a highly efficient and specific separation of C2H2/CO2 mixtures through specific adsorptive interactions.

A Grafting Hydrogen-bonded Organic Framework for Benchmark Selectivity of C2H2/CO2 Separation under Ambient Conditions.

Reticular chemistry and pore engineering have garnered significant advancements in metal-organic frameworks and covalent organic frameworks, leveraging robust metal-coordination and covalent bonds. However, these achievements remain elusive in hydrogen-bonded organic frameworks, hindered by their inherent weakness in hydrogen bonding. Herein, we strategically manipulate the porosity of hydrogen-bonded frameworks through a grafting approach, culminating in the synthesis of two isomorphic HOFs, HOF-FJU-99 and HOF-FJU-100, with distinct pore environments. Remarkably, HOF-FJU-100, with its microporous architecture, not only showcases exceptional stability but also achieves unparalleled separation efficiency and ultrahigh selectivity for C2H2/CO2 mixtures (50/50, v/v) under ambient conditions. Its IAST selectivity value of 201 stands as a benchmark, towering over all previously reported HOFs. The pore of HOF-FJU-100 boasts an electrostatic potential highly favourable for C2H2 adsorption, as evidenced by single crystal X-ray diffraction analysis revealing multiple hydrogen bonding interactions between C2H2 molecules and the framework. In situ gas-carrier powder X-ray diffraction analysis underscores the adaptability of pore structure, dynamically adjusting its orientation in response to C2H2, thereby enabling a highly efficient and specific separation of C2H2/CO2 mixtures through specific adsorptive interactions.