Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

Computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO₂-NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.     

基于拟静力试验的桥梁高桩承台基础抗震延性分析

在桥梁工程安全设计中,研究桥梁高桩承台基础抗震延性具有十分重要的意义.对高桩承台基础进行相似性分析并基于拟静力试验建立高桩承台基础拟试验样件,基于线弹性基础条件针对结构法向应力和试验件反应位移进行无量纲分析,确定研究对象和试验样件按8∶1缩小比例.通过较为严密的试验件加工工艺有效降低了试验测试误差.试验结果表明,基于拟静力试验的高桩承台基础可提高桥梁高桩承台基础抗震延性,并降低工程检测成本.     

白酒人工催陈技术研究进展

白酒自然陈酿具有周期长、占地面积大和投资成本高等问题，因此白酒人工催陈技术受到了广泛的关注。目前白酒人工催陈技术主要包括物理催陈、化学催陈和生物催陈等，其中，物理催陈和生物催陈应用潜力较大，这些技术的应用可以大幅度缩短储存时间，提高白酒品质，降低生产成本。本文从白酒陈酿机理、储存条件出发，综述中国白酒人工催陈技术的研究现状，并对不同的催陈技术及其应用前景进行了分析和比较，旨在为今后白酒人工催陈的研究提供参考和借鉴。     

The structure,vacancy characteristics,and magnetic properties of GdMn1-xCrxO3 ceramics

To investigate the evolution of the structural and enhanced magnetic properties of GdMnO₃ systems induced by the substitution of Mn with Cr, polycrystalline GdMn_1-xCr_xO₃ samples were synthesized via solid-state reactions. XRD characterization shows that all GdMn_1-xCr_xO₃ compounds with single-phase structures crystallize well and that Cr³⁺ ions entering the lattice sites of GdMnO₃ induce structural distortion. SEM results indicate that the grain size of the synthesized samples (a few microns) decreases as the Cr substitution concentration increases. Positron annihilation lifetime spectroscopy reveals that vacancy-type defects occur in GdMn_1-xCr_xO₃ ceramics and that the vacancy size and concentration clearly change with the Cr content. The temperature and field dependence of the magnetization curves show that Cr substitution significantly influences the magnetic ordering of the gadolinium sublattice, improving the weak ferromagnetic transition temperature and magnetization of GdMn_1-xCr_xO₃. The enhanced magnetization of GdMn_1-xCr_xO₃ is closely related to the vacancy defect concentration.     

立磨回转下料器的改造实践

我公司生料磨使用ATOX50磨机，喂料锁风装置采用回转下料器，设备运行过程中，易出现黏性物料的黏挂结块，造成黏湿物料的堵塞，经常出现因卡硬物、噎料原因造成故障停机，增加了人工清理时的劳动强度。在运行至中后期和雨季料湿时问题更加突出，据统计年均因回转下料器故障引起磨机跳停20余次。     

水平一阶导数在航磁圈定断裂中的应用

对于区域磁场任意水平方向求一阶导数,相当于这个方向两侧边缘磁性体产生的磁异常,因此可以突出垂直于这个方向上的磁异常,使沿垂直此方向展布的断裂有明显的反映.该文对该方法进行了理论模型的分析研究,并通过实例证明了该方法在增强断裂磁场特征及准确划定断裂位置方面具有明显的效果.     

Biodegradable Polymeric Nanoparticles Containing an Immune Checkpoint Inhibitor (aPDL1) to Locally Induce Immune Responses in the Central Nervous System

Immunotherapy is an efficient approach to clinical oncology. However, the immune privilege of the central nervous system (CNS) limits the application of immunotherapeutic strategies for brain cancers, especially glioblastoma (GBM). Tumor resistance to immune checkpoint inhibitors is a further challenge in immunotherapies. To overcome the immunological tolerance of brain tumors, a novel multifunctional nanoparticle (NP) for highly efficient synergetic immunotherapy is reported. The NP contains an anti-PDL1 antibody (aPDL1), upconverting NPs, and the photosensitizer 5-ALA; the surface of the NP is conjugated with the B1R kinin ligand to facilitate transport across the blood-tumor-barrier. Upon irradiation with a 980 nm laser, 5-ALA is transformed into protoporphyrin IX, generating reactive oxygen species. Photodynamic therapy (PDT) further promotes intratumoral infiltration of cytotoxic T lymphocytes and sensitizes tumors to PDL1 blockade therapy. It is demonstrated that combining PDT and aPDL1 can effectively suppress GBM growth in mouse models. The proposed NPs provide a novel and effective strategy for boosting anti-GBM photoimmunotherapy.     

Highly efficient two-stage ring-opening of epichlorohydrin with carboxylic acid in a microreaction system

Ring-opening of epoxides with carboxylic acids has been widely used to prepare many high value intermediates in the polymer and pharmaceutical industries. Most of conventional processes proceeded in batch stirred reactors. As such they always suffer from low productivity and selectivity. Here we developed an advanced technology to perform the ring-opening reaction of epichlorohydrin with neodecanoic acid (NDA) for continuous production of 3-chloro-2-hydroxypropyl neodecanoate in a more efficient and safer way. A microreaction system where a microreactor connected to a stirred reactor was established. When the conversion of NDA rapidly reaching around 90% in a microreactor at 110°C, the reaction solution was transferred to a stirred reactor at 90°C. This two-stage operating mode can reduce the reaction time and improve the selectivity through free switching of temperature in the consecutive two reactors, thus substantially reducing the consumption of energy and materials.     

Improving water retention of chicken breast meats by CaCl2 combined with pulsed electric fields

Frozen poultry meat is the most widely consumed animal-based food. However, water loss often leads to quality loss of poultry meat. Therefore, the present study sought to investigate the combined effect of calcium chloride (CaCl₂) and pulsed electric fields (PEF) treatment on chicken breast meats and the mechanisms underlying protein degradation. The results showed that the synergistic effect was superior to the single treatment. Compared with the untreated group, the combination of CaCl₂ and PEF increased water holding capacity of chicken breast meats by 16.61% and decreased cooking loss by 28.93%. Low-field nuclear magnetic resonance (LF-NMR) results indicated that the synergistic treatment promoted water molecules' binding capacity in myofibrils of poultry meat, which exhibited higher immobilised water. Additionally, the combination of CaCl₂ and PEF led to increased degradation of proteins of high-molecular weight and surface hydrophobicity of myofibrillar protein. Furthermore, the extension of the protein molecule and microenvironmental changes promoted interaction between protein and water. In conclusion, the synergistic treatment of CaCl₂ and PEF enhanced water retention and improved physicochemical properties of the myofibrillar protein in chicken breast meats.