Individual-based modeling of soil organic matter in NetLogo: Transparent,user-friendly,and open

Soil organic matter dynamics are essential for terrestrial ecosystem functions as they affect biogeochemical cycles and, thus, the provision of plant nutrients or the release of greenhouse gases to the atmosphere. Most of the involved processes are driven by microorganisms. To investigate and understand these processes, individual-based models allow analyzing complex microbial systems' behavior based on rules and conditions for individual entities within these systems, taking into account local interactions and individual variations. Here, we present a streamlined, user-friendly and open version of the individual-based model INDISIM-SOM, which describes the mineralization of soil carbon and nitrogen. It was implemented in NetLogo, a widely used and easily accessible software platform especially designed for individual-based simulation models. Including powerful means to observe the model behavior and a standardized documentation, this increases INDISIM-SOM's range of potential uses and users, and facilitates the exchange among soil scientists as well as between different modeling approaches.     

A selective conductive polymer-based sensor for volatile halogenated organic compounds (VHOC)

A novel poly(p-xylylene), PPX, derivative bearing alkoxyphenyl side groups was electrochemically synthesized in 87% yield. The polymer, poly(4′-hexyloxy-2,5-biphenyleneethylene) (PHBPE), presented a fraction (92%) soluble in common organic solvents. It showed to be thermally resistant up to 185 °C. UV–vis analysis revealed an E_gap of 3.5 eV. Gas sensors made from thin films of 10-camphorsulfonic acid-doped PHBPE deposited on interdigitated electrodes exhibited significant changes in electrical conductance upon exposure to five VHOCs: 1,2-dichloroethane, bromochloromethane, trichloromethane, dichloromethane and tetrachloromethane. The conductance decreased after exposure to tetrachloromethane and increased after exposure to all the other VHOCs. Three-dimensional plots of relative response versus time of half response versus time of half recovery showed good discrimination between the five VHOCs tested.     

高职多媒体教学在《高等数学》中的应用探讨

探讨了在高职院校中《高等数学》课程使用多媒体进行教学的特点,并结合近年来多媒体教学的实践体会提出其中存在的问题,及就进一步推进多媒体教学改革提出了一些思路。     

汉语名物化复合词识别

名物化复合词的识别是汉语复合词识别中的难点.困难之处在于汉语动词和名词共现时既可以构成动词短语也可以构成名物化复合词.传统的汉语复合词识别往往只使用语料统计特征,效果往往不怎么理想.基于最大熵模型,在基准上下文特征的基础上,采用了词汇特征与Web特征对动词和名词共现时的名物化候选进行判定,取得了较好的实验结果.其中,Precision达到了86.31%,Recall达到了70.00%.     

Molecular modeling of tricyclic compounds with anilino substituents and their intercalation complexes with DNA sequences

Although 9-anilinoacridines are among the best studied antitumoral intercalators, there are few studies about the effect of isosteric substitution of a benzene moiety for a heterocycle ring in the acridine framework. According to these studies, this approach may lead to effective cytotoxic agents, but good cytotoxic activity depends on structural requirements in the aniline ring which differ from those in 9-anilinoacridines. The present paper deals with molecular modeling studies of some 9-anilino substituted tricyclic compounds and their intercalation complexes (in various DNA sequences) resulting from docking the compounds into various DNA sequences. As expected, the isosteric substitution in 9-anilinoacridines influences the LUMO energy values and orbital distribution, the dipole moment, electrostatic charges and the conformation of the anilino ring. Other important differences are observed during the docking studies, for example, changes in the spatial arrangement of the tricyclic nucleus and the anilino ring at the intercalation site. Semiempirical calculations of the intercalation complexes show that the isosteric replacement of a benzene ring in the acridine nucleus affects not only DNA affinity but also base pair selectivity. These findings explain, at least partially, the different structural requirements observed in several 9-anilino substituted tricyclic compounds for cytotoxic activity. Thus, the data presented here may guide the rational design of new agents with different DNA binding properties and/or a cytotoxic profile by isosteric substitution of known intercalators.     

Single-Atom Metal Sites Anchored Hydrogen-Bonded Organic Frameworks for Superior “Two-In-One” Photocatalytic Reaction

Photoredox catalysis is a green solution for organics transformation and CO₂ conversion into valuable fuels, meeting the challenges of sustainable energy and environmental concerns. However, the regulation of single-atomic active sites in organic framework not only influences the photoredox performance, but also limits the understanding of the relationship for photocatalytic selective organic conversion with CO₂ valorization into one reaction system. As a prototype, different single-atomic metal (M) sites (M²⁺ = Fe²⁺, Co²⁺, Ni²⁺, Cu²⁺, and Zn²⁺) in hydrogen-bonded organic frameworks (M-HOF) backbone with bridging structure of metal-nitrogen are constructed by a typical “two-in-one” strategy for superior photocatalytic C N coupling reactions integrated with CO₂ valorization. Remarkably, Zn-HOF achieves 100% conversion of benzylamine oxidative coupling reactions, 91% selectivity of N-benzylidenebenzylamine and CO₂ conversion in one photoredox cycle. From X-ray absorption fine structure analysis and density functional theory calculations, the superior photocatalytic performance is attributed to synergic effect of atomically dispersed metal sites and HOF host, decreasing the reaction energy barriers, enhancing CO₂ adsorption and forming benzylcarbamic acid intermediate to promote the redox recycle. This work not only affords the rational design strategy of single-atom active sites in functional HOF, but also facilitates the fundamental insights upon the mechanism of versatile photoredox coupling reaction systems.     

Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance

Organic redox-active materials are promising electrode candidates for lithium-ion batteries by virtue of their designable structure and cost-effectiveness. However, their poor electrical conductivity and high solubility in organic electrolytes limit the device's performance and practical applications. Herein, the π-conjugated nitrogen-containing heteroaromatic molecule hexaazatriphenylene (HATN) is strategically embedded with redox-active centers in the skeleton of a Cu-based 2D conductive metal–organic framework (2D c-MOF) to optimize the lithium (Li) storage performance of organic electrodes, which delivers improved specific capacity (763 mAh g⁻¹ at 300 mA g⁻¹), long-term cycling stability (≈90% capacity retention after 600 cycles at 300 mA g⁻¹), and excellent rate performance. The correlation of experimental and computational results confirms that this high Li storage performance derives from the maximum number of active sites (CN sites in the HATN unit and CO sites in the CuO₄ unit), favorable electrical conductivity, and efficient mass transfer channels. This strategy of integrating multiple redox-active moieties into the 2D c-MOF opens up a new avenue for the design of high-performance electrode materials.     

A 2.20 eV Bandgap Polymer Donor for Efficient Colorful Semitransparent Organic Solar Cells

Semitransparent organic solar cells (ST-OSCs) have attracted increasing attention due to their promising prospect in building-integrated photovoltaics. Generally, efficient ST-OSCs with good average visible transmittance (AVT) can be realized by developing active layer materials with light absorption far from the visible light range. Herein, the development of ultrawide bandgap polymer donors with near-ultraviolet absorption, paired with near-infrared acceptors, is proposed to achieve high-performance ST-OSCs. The key points for the design of ultrawide bandgap polymers include constructing donor–donor type conjugated skeleton, suppressing the quinoidal resonance effect, and minimizing the twist of conjugated skeleton via noncovalent conformational locks. As a proof of concept, a polymer named PBOF with an optical bandgap of 2.20 eV is synthesized, which exhibited largely reduced overlap with the human eye photopic response spectrum and afforded a power conversion efficiency (PCE) of 16.40% in opaque device. As a result, ST-OSCs with a PCE over 10% and an AVT over 30% are achieved without optical modulation. Moreover, colorful ST-OSCs with visual aesthetics can be achieved by tuning the donor/acceptor weight ratio in active layer benefiting from the ultrawide bandgap nature of PBOF. This study demonstrates the great potential of ultrawide bandgap polymers for efficient colorful ST-OSCs.     

Hollow Pd/MOF Nanosphere with Double Shells as Multifunctional Catalyst for Hydrogenation Reaction

A new type of hollow nanostructure featured double metal‐organic frameworks shells with metal nanoparticles (MNPs) is designed and fabricated by the methods of ship in a bottle and bottle around the ship. The nanostructure material, hereinafter denoted as Void@HKUST‐1/Pd@ZIF‐8, is confirmed by the analyses of photograph, transmission electron microscopy, scanning electron microscopy, powder X‐ray diffraction, inductively coupled plasma, and N₂ sorption. It possesses various multifunctionally structural characteristics such as hollow cavity which can improve mass transfer, the adjacent of the inner HKUST‐1 shell to the void which enables the matrix of the shell to host and well disperse MNPs, and an outer ZIF‐8 shell which acts as protective layer against the leaching of MNPs and a sieve to guarantee molecular‐size selectivity. This makes the material eligible candidates for the heterogeneous catalyst. As a proof of concept, the liquid‐phase hydrogenation of olefins with different molecular sizes as a model reaction is employed. It demonstrates the efficient catalytic activity and size‐selectivity of Void@HKUST‐1/Pd@ZIF‐8.