前言:
此刻朋友们对“dft calculation”大约比较关怀,看官们都需要了解一些“dft calculation”的相关内容。那么小编同时在网上汇集了一些有关“dft calculation””的相关内容,希望你们能喜欢,朋友们快快来了解一下吧!科技的进步发展瞬息万变,唯有紧跟浪潮才不会被淘汰。而最新发表的学术论文,是洞察世界前沿科技动态最直观的窗口和追踪科技发展方向的一大“利器”。
本周,在生命、医药、化学、工程、数理等领域,发表的 10 篇重磅优质论文整理如下:
1
新技术可以更好地检测多层高温超导线材的内部损伤
2
研究人员发现肿瘤内的一种细胞能够实现持续的抗胃癌免疫反应
3
新研究发现肝细胞转录因子可抑制肝炎转化成肝癌
4
研究人员提出一体化的激光金属增材制造技术
5
研究发现了层状双金属氢氧化物纳米片的快速制备方法
6
分子筛吸附诱导活性中心结构变化的研究取得新进展
7
实验首次实现非强配位析氧反应金属单原子催化中心的构建
8
高倍率、长寿命的水系锌离子电池研究再获新突破
9
新的研究实现了钙钛矿极化晶格中拓扑相的光学调控
10
新的方法能够基于纳米笼捕获系统来检测自身免疫疾病
以下为论文详情
01 新技术可以更好地检测多层高温超导线材的内部损伤
论文标题:
Probing of the internal damage morphology in multilayered high-temperature superconducting wires
作者:You-He Zhou, Cong Liu, Lei Shen, Xingyi Zhang
发表时间:2021.05.25
期刊:Nature Communications
导读:二代高温超导带材拥有高不可逆磁场、高临界转变温度以及高载流能力等优势,但这种材料在极低温、强电流和高磁场等极端环境下容易损坏。本文揭示了对磁通运动与损伤机制认知研究的新途径,同时研究还发现了这种材料损伤的磁场敏感性。这些实验结果揭示了损伤形成的机理,并为今后如何提高机械强度的探索指明了方向。
摘要:The second generation HTS wires have been used in many superconducting components of electrical engineering after they were fabricated. New challenge what we face to is how the damages occur in such wires with multi-layer structure under both mechanical and extreme environment, which also dominates their quality. In this work, a macroscale technique combined a real-time magneto-optical imaging with a cryogenic uniaxial-tensile loading system was established to investigate the damage behavior accompanied with magnetic flux evolution. Under a low speed of tensile strain, it was found that the local magnetic flux moves gradually to form intermittent multi-stack spindle penetrations, which corresponds to the cracks initiated from substrate and extend along both tape thickness and width directions, where the amorphous phases at the tip of cracks were also observed. The obtained results reveal the mechanism of damage formation and provide a potential orientation for improving mechanical quality of these wires.
02 研究人员发现肿瘤内的一种细胞能够实现持续的抗胃癌免疫反应
论文标题:
Intratumoral CXCR5+CD8+T associates with favorable clinical outcomes and immunogenic contexture in gastric cancer
作者:Jieti Wang, Ruochen Li, Yifan Cao, Yun Gu, Hanji Fang, Yuchao Fei, Kunpeng Lv, Xudong He, Chao Lin, Hao Liu, Heng Zhang, He Li, Hongyong He, Jiejie Xu, Hua Huang
发表时间:2021.05.25
期刊:Nature Communications
导读:肿瘤浸润 CD8+T 细胞在肿瘤免疫微环境的作用非同小可。本文介绍了在一项大样本研究中发现并成功验证 CXCR5+CD8+T 细胞能够在胃癌微环境中高效对抗肿瘤细胞,该细胞可作为胃癌患者潜在免疫治疗靶标以及针对性用药的指导因素,同时,也为胃癌预测模型的改进以及免疫治疗个体化选择开辟出新的研究方向。
摘要:Studies that examined an association between CD8+T and prognosis in gastric cancer are inconsistent, and a distinct population of CXCR5+CD8+T associated with better overall survival has been reported among various malignancies. Here, we show that the abundance of intratumoral CXCR5+CD8+T cells is associated with better overall survival in patients with gastric cancer. Patients with TNM II + III gastric cancer with higher intratumoral CXCR5+CD8+T cell infiltration are more likely to benefit from adjuvant chemotherapy. Microsatellite-unstable and Epstein–Barr virus positive tumors are enriched with CXCR5+CD8+T cells. Gastric cancer infiltrating CXCR5+CD8+T cells represent a specific subtype of stem-like CD8+T with effector memory feature. Identification of the clinical significance and phenotype of gastric cancer infiltrating CXCR5+CD8+T provides a roadmap for patient stratification and trials of targeted therapies.
03 新研究发现肝细胞转录因子可抑制肝炎转化成肝癌
论文标题:
The zinc finger protein Miz1 suppresses liver tumorigenesis by restricting hepatocyte-driven macrophage activation and inflammation
作者:Wenjie Zhang, Guangyan Zhangyuan, Fei Wang, Kangpeng Jin, Haiyuan Shen, Liansheng Zhang, Xiang Yuan, Jincheng Wang, Haitian Zhang, Weiwei Yu, Ruyi Huang, Xiaoliang Xu, Yin Yin, Guisheng Zhong, Anning Lin, Beicheng Sun
发表时间:2021.05.25
期刊:Immunity
导读:肝癌是全球第三大癌症,而慢性肝炎与肝癌有着密切的因果关系。一项新的基于多种体内、外实验的多组学分析研究发现,肝细胞中转录因子 Miz1 蛋白以不依赖于其转录功能的形式,通过与癌蛋白 MTDH 结合,从而阻断蛋白激酶 IKK 介导的 MTDH 的磷酸化,进而限制肝细胞转录因子 NF-κB 的促肿瘤活性,最终实现抑制化学性及炎症相关肝癌的出现和恶化,这为今后对肝癌治疗手段带来了新的理论依据。
摘要:Chronic inflammation plays a central role in hepatocellular carcinoma (HCC), but the contribution of hepatocytes to tumor-associated inflammation is not clear. Here, we report that the zinc finger transcription factor Miz1 restricted hepatocyte-driven inflammation to suppress HCC, independently of its transcriptional activity. Miz1 was downregulated in HCC mouse models and a substantial fraction of HCC patients. Hepatocyte-specific Miz1 deletion in mice generated a distinct sub-group of hepatocytes that produced pro-inflammatory cytokines and chemokines, which skewed the polarization of the tumor-infiltrating macrophages toward pro-inflammatory phenotypes to promote HCC. Mechanistically, Miz1 sequestrated the oncoprotein metadherin (MTDH), preventing MTDH from promoting transcription factor nuclear factor κB (NF-κB) activation. A distinct sub-group of pro-inflammatory cytokine-producing hepatocytes was also seen in a subset of HCC patients. In addition, Miz1 expression inversely correated with disease recurrence and poor prognosis in HCC patients. Our findings identify Miz1 as a tumor suppressor that prevents hepatocytes from driving inflammation in HCC.
04 研究人员提出一体化的激光金属增材制造技术
论文标题:
Material-structure-performance integrated laser-metal additive manufacturing
作者:Dongdong Gu, Xinyu Shi, Reinhart Poprawe, David L. Bourell, Rossitza Setchi, Jihong Zhu
发表时间:2021.05.28
期刊:Science
导读:金属部件是航空、航天、汽车制造以及能源生产等诸多现代工业的基石,超高性能金属部件的要求极为严苛,基于激光的增材制造被视为技术创新和工业可持续性发展的关键技术。本文展示了一种全新的“材料-结构-性能”一体化激光金属增材制造 (MSPI-AM) 概念,通过集成多材料布局和创新结构,能够一步法、高效高质生产整体金属部件,对于未来金属材料的加工制造带来新思路。
摘要:We propose a holistic concept of material-structure-performance integrated additive manufacturing (MSPI-AM) to cope with the extensive challenges of AM. We define MSPI-AM as a one-step AM production of an integral metallic component by integrating multimaterial layout and innovative structures, with an aim to proactively achieve the designed high performance and multifunctionality. Driven by the performance or function to be realized, the MSPI-AM methodology enables the design of multiple materials, new structures, and corresponding printing processes in parallel and emphasizes their mutual compatibility, providing a systematic solution to the existing challenges for laser-metal AM. MSPI-AM is defined by two methodological ideas: “the right materials printed in the right positions” and “unique structures printed for unique functions.” The increasingly creative methods for engineering both micro- and macrostructures within single printed components have led to the use of AM to produce more complicated structures with multimaterials. It is now feasible to design and print multimaterial components with spatially varying microstructures and properties (e.g., nanocomposites, in situ composites, and gradient materials), further enabling the integration of functional structures with electronics within the volume of a laser-printed monolithic part. These complicated structures (e.g., integral topology optimization structures, biomimetic structures learned from nature, and multiscale hierarchical lattice or cellular structures) have led to breakthroughs in both mechanical performance and physical/chemical functionality. Proactive realization of high performance and multifunctionality requires cross-scale coordination mechanisms (i.e., from the nano/microscale to the macroscale).
05 研究发现了层状双金属氢氧化物纳米片的快速制备方法
论文标题:
Scale-up synthesis of monolayer layered double hydroxide nanosheets via separate nucleation and aging steps method for efficient CO2 photoreduction
作者:Sha Bai, Tian Li, Huijuan Wang, Ling Tan, Yufei Zhao, Yu-FeiSong
发表时间:2021.03.19
期刊:Chemical Engineering Journal
导读:作为一种典型的阴离子插层 2D 材料,层状双金属氢氧化物(LDHs)在光电催化领域有着广泛应用,尤其是单层 LDHs 更是表现出非常优异的光电催化性能。然而这种单层材料的制备始终是个难题,无法大规模量产满足工业化需求。本文揭示了一种可用于规模化制备单层 LDHs 纳米片的方法——成核晶化隔离法(SNAS),并将其应用于光催化 CO₂ 还原和电催化水氧化,为今后材料的规模化量产打下坚实的基础。
摘要:Photocatalytic CO2 reduction is one of the most promising ways to solve the energy crisis and the greenhouse effect. Among the abundant products (CO, HCOOH, CH3OH, CH4, etc), it is difficult to reduce CO2 through 8 electrons to CH4. Monolayer layered double hydroxides (denote as LDHs) have drawn wide attention and interest due to the abundant defects and unique electronic structure. However, the monolayer LDHs can be obtained mainly in the lab scale, which seriously hindered their practical large-scale industrial application. Herein, a facile approach to synthesize monolayer LDHs was developed by modifying the industry colloid mill reactor through the addition of a small amount of layer growth inhibitor formamide using separate nucleation and aging steps (SNAS) method. The obtained monolayer LDH nanosheets by SNAS possessed a thickness of ~1 nm, with uniform lateral size and abundant defects, which exhibited superior activity in CO2 photoreduction with 81.75% selectivity to CH4 while inhibiting H2 selectivity <3% under visible light. This method is universal to different LDHs and can be used for large-scale preparation, which lays the foundation for the industrial production of monolayer LDHs.
06 分子筛吸附诱导活性中心结构变化的研究取得新进展
论文标题:
Induced Active Sites by Adsorbate in Zeotype Materials
作者:Guangchao Li, Christopher Foo, Xianfeng Yi, Wei Chen, Pu Zhao, Pan Gao, Tatchamapan Yoskamtorn, Yao Xiao, Sarah Day, Chiu C. Tang, Guangjin Hou, Anmin Zheng, Shik Chi Edman Tsang
发表时间:2021.06.02
期刊:Journal of the American Chemical Society
导读:分子筛是一种应用非常广泛的环保型固体酸催化剂,Brønsted 酸中心是分子筛限域孔道中常见的活性位点。最近,分子筛吸附诱导活性中心结构变化的研究取得新的进展。研究团队利用固体核磁共振、同步辐射X射线衍射、中子衍射等多种实验表征手段,发现 SAPO 分子筛的 Brønsted 酸中心在反应过程中能够被吸附诱导形成受阻路易斯酸碱对(FLP)结构,呈现出较高的反应活性,而且 SAPO 分子筛能够在室温下催化甲醇脱水形成表面甲氧基物种,表明极性分子吸附诱导 SAPO 分子筛形成 FLP 结构具有普适性。
摘要:There has been a long debate on how and where active sites are created for molecular adsorption and catalysis in zeolites, which underpin many important industrial applications. It is well accepted that Lewis acidic sites (LASs) and basic sites (LBSs) as active sites in pristine zeolites are generally believed to be the extra-framework Al species and residue anion (OH–) species formed at fixed crystallographic positions after their synthesis. However, the dynamic interactions of adsorbates/reactants with pristine zeotype materials to “create” sites during real conditions remain largely unexplored. Herein, direct experimental observation of the establishment of induced active sites in silicoaluminophosphate (SAPO) by an adsorbate is for the first time made, which contradicts the traditional view of the fixed active sites in zeotype materials. Evidence shows that an induced frustrated Lewis pair (FLP, three-coordinated framework Al as LAS and SiO (H) as LBS) can be transiently favored for heterolytic molecular binding/reactions of competitive polar adsorbates due to their ineffective orbital overlap in the rigid framework. High-resolution magic-angle-spinning solid-state NMR, synchrotron X-ray diffraction, neutron powder diffraction, in situ diffuse reflectance infrared Fourier transform spectroscopy, and ab initio molecular dynamics demonstrate the transformation of a typical Brønsted acid site (Al(OH)Si) in SAPO zeolites to new induced FLP structure for hetereolytic binding upon adsorption of a strong polar adsorbate. Our unprecedented finding opens up a new avenue to understanding the dynamic establishment of active sites for adsorption or chemical reactions under molecular bombardment of zeolitic structures.
07 实验首次实现非强配位析氧反应金属单原子催化中心的构建
论文标题:
Oxygen-evolving catalytic atoms on metal carbides
作者:Shuang Li, Bingbing Chen, Yi Wang, Meng-Yang Ye, Peter A. van Aken, Chong Cheng, Arne Thomas
发表时间:2021.05.31
期刊:Nature Materials
导读:单原子催化剂在各种催化反应中表现出优异的性能。负载在氧化物或含碳材料上的催化金属位点通常由氧或杂原子强烈配位,影响催化活性。本文介绍了在单原子析氧反应(OER)催化剂研究中取得的突破性进展,该研究首次实现了非强配位 OER 金属单原子催化中心的构建,揭示了单原子催化剂在碳化钨上的稳定作用。这项研究不仅为非强配位金属单原子催化中心的构建提供了全新思路,同时也为进一步开发高效单原子催化剂开辟出全新的道路。
摘要:Single-atom catalysts have shown promising performance in various catalytic reactions. Catalytic metal sites supported on oxides or carbonaceous materials are usually strongly coordinated by oxygen or heteroatoms, which naturally affects their electronic environment and consequently their catalytic activity. Here, we reveal the stabilization of single-atom catalysts on tungsten carbides without the aid of heteroatom coordination for efficient catalysis of the oxygen evolution reaction (OER). Benefiting from the unique structure of tungsten carbides, the atomic FeNi catalytic sites are weakly bonded with the surface W and C atoms. The reported catalyst shows a low overpotential of 237 mV at 10 mA cm−2, which can even be lowered to 211 mV when the FeNi content is increased, a high turnover frequency value of 4.96 s−1 (η = 300 mV) and good stability (1,000 h). Density functional theory calculations show that either metallic Fe/Ni atoms or (hydro)oxide FeNi species are responsible for the high OER activity. We suggest that the application of inexpensive and durable WCx supports opens up a promising pathway to develop further single-atom catalysts for electrochemical catalytic reactions.
08 高倍率、长寿命的水系锌离子电池研究再获新突破
论文标题:
Interlayer Modification of Pseudocapacitive Vanadium Oxide and Zn(H2O)n2+ Migration Regulation for Ultrahigh Rate and Durable Aqueous Zinc-Ion Batteries
作者:Hangda Chen, Juanjuan Huang, Shuhao Tian, Li Liu, Tianfeng Qin, Lei Song, Yanpeng Liu, Yanan Zhang, Xiaogang Wu, Shulai Lei, Shanglong Peng
发表时间:2021.05.24
期刊:Advanced Science
导读:锂离子电池已成功商业化,然而,目前锂电池的发展受限于锂资源的稀缺性、不安全性以及锂矿的价格等诸多因素,因此,开发一种新型的离子电池来替代锂离子电池势在必行。水系锌离子电池具有环境友好、成本低、安全性高和锌资源丰富等诸多优点,是有望成为替代锂离子电池的一种新型电池。本文介绍了新型的水性锌离子电池的研制过程,研究团队将层间修饰策略和赝电容行为结合并应用于钒氧化物正极材料,从而获得了兼具长寿命和高倍率的水系锌离子电池,这项研究为水系锌离子电池进一步发展打下了基础。
摘要:The interlayer modification and the intercalation pseudocapacitance have been combined in vanadium oxide electrode for aqueous zinc-ion batteries. Intercalation pseudocapacitive hydrated vanadium oxide Mn1.4V10O24·12H2O with defective crystal structure, interlayer water, and large interlayer distance has been prepared by a spontaneous chemical synthesis method. The inserted Mn2+ forms coordination bonds with the oxygen of the host material and strengthens the interaction between the layers, preventing damage to the structure. Combined with the experimental data and DFT calculation, it is found that Mn2+ refines the structure stability, adjusts the electronic structure, and improves the conductivity of hydrated vanadium oxide. Also, Mn2+ changes the migration path of Zn2+, reduces the migration barrier, and improves the rate performance. Therefore, Mn2+-inserted hydrated vanadium oxide electrode delivers a high specific capacity of 456 mAh g−1 at 0.2 A g–1, 173 mAh g–1 at 40 A g–1, and a capacity retention of 80% over 5000 cycles at 10 A g–1. Furthermore, based on the calculated zinc ion mobility coefficient and Zn(H2O)n2+ diffusion energy barrier, the possible migration behavior of Zn(H2O)n2+ in vanadium oxide electrode has also been speculated, which will provide a new reference for understanding the migration behavior of hydrated zinc-ion.
09 新的研究实现了钙钛矿极化晶格中拓扑相的光学调控
论文标题:
Optical switching of topological phase in a perovskite polariton lattice
作者:Rui Su, Sanjib Ghosh, Timothy C. H. Liew, Qihua Xiong
发表时间:2021.05.21
期刊:Science Advances
导读:拓扑绝缘体在本体中绝缘,同时存在拓扑导电边缘态,这种材料在制造新型电子器件中的应用前景非常广阔。本文介绍了钙钛矿锯齿形晶格中的室温激子极化子拓扑绝缘体,研究证明了在光泵浦下激子极化子凝聚成拓扑边缘态。这些实验结果为有源拓扑极化器件提供了理想的工作平台,并且在未来基于全新原理的新型电子器件制造起到重要作用。
摘要:Strong light-matter interaction enriches topological photonics by dressing light with matter, which provides the possibility to realize active nonlinear topological devices with immunity to defects. Topological exciton polaritons—half-light, half-matter quasiparticles with giant optical nonlinearity—represent a unique platform for active topological photonics. Previous demonstrations of exciton polariton topological insulators demand cryogenic temperatures, and their topological properties are usually fixed. Here, we experimentally demonstrate a room temperature exciton polariton topological insulator in a perovskite zigzag lattice. Polarization serves as a degree of freedom to switch between distinct topological phases, and the topologically nontrivial polariton edge states persist in the presence of onsite energy perturbations, showing strong immunity to disorder. We further demonstrate exciton polariton condensation into the topological edge states under optical pumping. These results provide an ideal platform for realizing active topological polaritonic devices working at ambient conditions, which can find important applications in topological lasers, optical modulation, and switching.
10 新的方法能够基于纳米笼捕获系统来检测自身免疫疾病
论文标题:
Nanocage-Based Capture-Detection System for the Clinical Diagnosis of Autoimmune Disease
作者:Yanan Zhang, Yingni Li, Jianlin Zhang, Xuehui Chen, Ruofei Zhang, Guoming Sun, Bing Jiang, Kelong Fan, Zhanguo Li, Xiyun Yan
发表时间:2021.05.24
期刊:Small
导读:自身抗体的检测对于自身免疫性疾病的诊断至关重要,然而,灵敏度却受到抗原特性以及酶联免疫吸附测定(ELISA)等检测系统的限制。本文介绍了一种铁蛋白多聚抗原-抗体检测自身免疫病新方法,这项研究通过铁蛋白的多重显示能力设计出一种高灵敏度的基于纳米笼的捕获检测系统,其灵敏度比传统 ELISA 方法高出了 100-1000 倍,为未来自身免疫性疾病的高效、精准诊断提供了新思路。
摘要:The detection of autoantibodies is critical for diagnosis of autoimmune diseases. However, the sensitivity is often limited by the properties of the antigens and the detection systems such as enzyme-linked immunosorbent assay (ELISA). Here, employing the multidisplay ability of ferritin, a highly sensitive nanocage-based capture-detection system is designed, of which the sensitivity is 100–1000-fold higher than that of conventional ELISA methods. The capture nanocages are constructed by displaying the primary Sjögren's syndrome (pSS)-related antigenic peptides on ferritin nanocage, which present epitopes effectively and high affinity, leading to tenfold higher capture capability for autoantibodies. Human IgG Fc-binding peptides are also engineered on ferritin nanocage, which enable high binding affinity and efficient horseradish peroxidase (HRP)-labeling. Compared with commercial HRP-conjugated anti-human IgG antibody, the nanocage-based detecting probe exhibited more than tenfold increased sensitivity. Autoantibodies are then examined in 91 sera from patients with pSS, 51 from rheumatoid arthritis, 54 from systemic lupus erythematosus, and 55 from healthy individuals by using the nanocage-based ELISA. The results indicate that the nanocage-based capture-detection system is an effective detection platform and provide a novel and more sensitive method for the diagnosis of autoimmune diseases.
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