Crystals最新文献_第5页

Predicting X-ray Diffraction Quality of Protein Crystals Using a Deep-Learning Method 利用深度学习方法预测蛋白质晶体的 X 射线衍射质量

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-29 DOI: 10.3390/cryst14090771

Yujian Shen, Zhongjie Zhu, Qingjie Xiao, Kanglei Ye, Qisheng Wang, Yue Wang, Bo Sun

{"title":"Predicting X-ray Diffraction Quality of Protein Crystals Using a Deep-Learning Method","authors":"Yujian Shen, Zhongjie Zhu, Qingjie Xiao, Kanglei Ye, Qisheng Wang, Yue Wang, Bo Sun","doi":"10.3390/cryst14090771","DOIUrl":"https://doi.org/10.3390/cryst14090771","url":null,"abstract":"Over the past few decades, significant advancements in protein crystallography have led to a steady increase in the number of determined protein structures. The X-ray diffraction experiment remains one of the primary methods for investigating protein crystal structures. To obtain information about crystal structures, a sufficient number of high-quality crystals are typically required. At present, X-ray diffraction experiments on protein crystals primarily rely on manual selection by experimenters. However, each experiment is not only costly but also time-consuming. To address the urgent need for automatic selection of the proper protein crystal candidates for X-ray diffraction experiments, a protein-crystal-quality classification network, leveraging the ConvNeXt network architecture, is proposed. Subsequently, a new database is created, which includes protein crystal images and their corresponding X-ray diffraction images. Additionally, a novel method for categorizing protein quality based on the number of diffraction spots and the resolution is introduced. To further enhance the network’s focus on essential features of protein crystal images, a CBAM (Convolutional Block Attention Module) attention mechanism is incorporated between convolution layers. The experimental results demonstrate that the network achieves significant improvement in performing the prediction task, thereby effectively enhancing the probability of high-quality crystals being selected by experimenters.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"47 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural Insights into Phycocyanin Langmuir–Blodgett Multilayers via Serial Femtosecond Crystallography with X-ray Free-Electron Laser 利用 X 射线自由电子激光进行串行飞秒晶体学分析，揭示植物花青素朗缪尔-布洛杰特多层膜的结构奥秘

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-29 DOI: 10.3390/cryst14090767

Eugenia Pechkova, Fabio Massimo Speranza, Paola Ghisellini, Stefano Fiordoro, Cristina Rando, Roberto Eggenhöffner

{"title":"Structural Insights into Phycocyanin Langmuir–Blodgett Multilayers via Serial Femtosecond Crystallography with X-ray Free-Electron Laser","authors":"Eugenia Pechkova, Fabio Massimo Speranza, Paola Ghisellini, Stefano Fiordoro, Cristina Rando, Roberto Eggenhöffner","doi":"10.3390/cryst14090767","DOIUrl":"https://doi.org/10.3390/cryst14090767","url":null,"abstract":"Serial femtosecond crystallography (SFX) with X-ray free-electron lasers (XFELs) has revolutionized classical X-ray diffraction experiments by utilizing ultra-short, intense, and coherent X-ray pulses. However, the SFX approach still requires thousands of nearly identical samples, leading to significant protein consumption. We propose utilizing Langmuir–Blodgett protein multilayers, which are characterized by long-range order, thermal stability, and the ability to induce protein crystallization, even in proteins that cannot be crystallized by conventional methods. This study aimed to combine the intrinsic properties of Langmuir–Blodgett multilayers with advanced XFEL techniques at the Linac Coherent Light Source. Since the macromolecule organization can be explored in nano or 2D crystals exploiting the properties of SFX–XFEL radiation that enable the capture of high-resolution diffraction images before radiation damage occurs, we propose Langmuir–Blodgett protein nanofilm technology as a novel approach for direct “on-chip” protein sample preparation. The present study extends previous investigations into Langmuir–Blodgett phycocyanin multilayer nanofilms using synchrotron radiation cryo-EM microscopy and second-order nonlinear imaging of chiral crystal (SONICC) experiments. We also examined the thermal stability of phycocyanin Langmuir–Blodgett multilayered films deposited on Si3N4 membranes to evaluate structural changes occurring at 150 °C compared with room temperature. Phycocyanin Langmuir–Blodgett films are worthy of investigation in view of their suitability for tissue engineering and other applications due to their thermal integrity and stability as the results of the present investigation reveal.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"4 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Advanced Technologies in Graphene-Based Materials 石墨烯基材料的先进技术

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-29 DOI: 10.3390/cryst14090769

Justina Gaidukevic, Jurgis Barkauskas

引用次数: 0

Understanding the Mechanistic Pathways of N2 Reduction to Ammonia on (110) Facets of Transition Metal Carbides 了解过渡金属碳化物 (110) 面上 N2 还原成氨的机理途径

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-29 DOI: 10.3390/cryst14090770

Atef Iqbal, Egill Skúlason, Younes Abghoui

{"title":"Understanding the Mechanistic Pathways of N2 Reduction to Ammonia on (110) Facets of Transition Metal Carbides","authors":"Atef Iqbal, Egill Skúlason, Younes Abghoui","doi":"10.3390/cryst14090770","DOIUrl":"https://doi.org/10.3390/cryst14090770","url":null,"abstract":"The conversion of molecular dinitrogen into ammonia under mild conditions is a significant pursuit in chemistry due to its potential for sustainable and clean ammonia production. The electrochemical reduction of N2 offers a promising route for achieving this goal with reduced energy consumption, utilizing renewable energy sources. However, the exploration of effective electrocatalysts for this process, particularly at room temperature and atmospheric pressure, remains under exploration. This study addresses this gap by conducting a comprehensive investigation of potential catalysts for nitrogen electro-reduction to ammonia under ambient conditions. Using density functional theory calculations, we explore the (110) facets of rock salt structures across 11 transition metal carbides. Catalytic activity is evaluated through the construction of free energy diagrams for associative, dissociative, and Mars–van Krevelen reaction mechanisms. Additionally, we assess material stability against electrochemical poisoning and decomposition of parent metals during operation. Our findings suggest that a few of the candidates are promising for nitrogen reduction reactions, such as TaC and WC, with moderate onset potentials (−0.66 V and −0.82 V vs. RHE) under ambient conditions.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"105 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Review of Additively Manufactured Iron-Based Shape Memory Alloys 铁基形状记忆合金快速成型综述

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-29 DOI: 10.3390/cryst14090773

Qian Sun, Xiaojun Tan, Mingjun Ding, Bo Cao, Takeshi Iwamoto

{"title":"A Review of Additively Manufactured Iron-Based Shape Memory Alloys","authors":"Qian Sun, Xiaojun Tan, Mingjun Ding, Bo Cao, Takeshi Iwamoto","doi":"10.3390/cryst14090773","DOIUrl":"https://doi.org/10.3390/cryst14090773","url":null,"abstract":"Iron-based shape memory alloys (Fe-SMAs), traditionally manufactured, are favored in engineering applications owing to their cost-effectiveness and ease of fabrication. However, the conventional manufacturing process of Fe-SMAs is time-consuming and raw-material-wasting. In contrast, additive manufacturing (AM) technology offers a streamlined approach to the integral molding of materials, significantly reducing raw material usage and fabrication time. Despite its potential, research on AMed Fe-SMAs remains in its early stages. This review provides updated information on current AM technologies utilized for Fe-SMAs and their applications. It provides an in-depth discussion on how printing parameters, defects, and post-printing microstructure control affect the mechanical properties and shape memory effect (SME) of AMed Fe-SMAs. Furthermore, this review identifies existing challenges in the AMed Fe-SMA approach and proposes future research directions, highlighting potential areas for development. The insights presented aim to guide improvements in the material properties of AMed Fe-SMAs by optimizing printing parameters and enhancing the SME through microstructure adjustment.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"28 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study on the Wear Resistance Performance of the Hot-Rolled BTW1/Q345 Composite Plate under Different Annealing Temperatures 不同退火温度下热轧 BTW1/Q345 复合板材的耐磨性能研究

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-29 DOI: 10.3390/cryst14090772

Lei Huang, Ke Wang, Wenjun Meng, Zhixia Wang, Pengtao Liu

{"title":"Study on the Wear Resistance Performance of the Hot-Rolled BTW1/Q345 Composite Plate under Different Annealing Temperatures","authors":"Lei Huang, Ke Wang, Wenjun Meng, Zhixia Wang, Pengtao Liu","doi":"10.3390/cryst14090772","DOIUrl":"https://doi.org/10.3390/cryst14090772","url":null,"abstract":"Wear-resistant steel/carbon steel composite plates not only have the double performance advantages of high strength and wear resistance but can also reduce energy consumption and production costs. Based on a 50% reduction rate, the wear resistance of the BTW1/Q345 composite was studied at different annealing temperatures, and the dry friction and wear tests of the BTW1/Q345 composite at different annealing temperatures were carried out using RETC MFT-5000. By using the white-light interference three-dimensional surface profiler, scanning electron microscope (SEM), and backscattered electron diffraction (EBSD) technology, we carried out a detailed analysis of the macroscopic and microscopic morphology and wear mechanism of wear traces at different annealing temperatures. The effects of the annealing process on the thickness and composition of the wear layer were studied, and the causes of wear failure were analyzed based on the results of scanning electron microscopy. It was found that as the annealing temperature gradually increased, the particle size near the scratch of BTW1 in the wear-resistant layer of the composite plate became smaller. On this basis, the effects of different annealing temperatures on the friction and wear characteristics of the composite plate were further studied. At the annealing temperature of 860 ° C, the wear resistance of the material was the best.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"47 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Additive Manufacturing: Experiments, Simulations, and Data-Driven Modelling 快速成型制造：实验、模拟和数据驱动建模

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-28 DOI: 10.3390/cryst14090763

Muhammad Arif Mahmood, Asif Ur Rehman, Marwan Khraisheh, Metin U. Salamci, Rashid Ur Rehman, Uzair Sajjad, Carmen Ristoscu, Andrei C. Popescu, Mihai Oane, Ion N. Mihailescu

引用次数: 0

Semiconductive Tendency of the Passive Film Formed on Super Austenitic Stainless Steel SR-50A in Acidic or Alkaline Chloride Solutions 超级奥氏体不锈钢 SR-50A 在酸性或碱性氯化物溶液中形成的无源膜的半导体倾向

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-28 DOI: 10.3390/cryst14090766

Seung-Heon Choi, Young-Ran Yoo, Young-Sik Kim

{"title":"Semiconductive Tendency of the Passive Film Formed on Super Austenitic Stainless Steel SR-50A in Acidic or Alkaline Chloride Solutions","authors":"Seung-Heon Choi, Young-Ran Yoo, Young-Sik Kim","doi":"10.3390/cryst14090766","DOIUrl":"https://doi.org/10.3390/cryst14090766","url":null,"abstract":"Stainless steel is widely used in various industrial fields due to its excellent corrosion resistance and mechanical properties. The key to this corrosion resistance is the thin passive film that naturally forms on the metal surface. Passive films are characterized by oxide film theory and adsorption theory, each uniquely explaining the structure and mechanism of the protective film on the metal surface. Research on the semiconductive properties of passive films on stainless steel offers diverse viewpoints, classifying theories into the point defect model and the bipolar fixed charge-induced passivity. Specific changes in passive film attributes that lead to degradation, however, are not fully understood. In this study, we analyzed the inner and outer layers of the passive film on super austenitic stainless steel SR-50A under various conditions in acidic and alkaline chloride environments. The interpretations of these results were based on the point defect model and the bipolar model for the passivation mechanism, and correlations between p-type and n-type semiconductor properties and passivation behavior were examined. The surface of the stainless steel forms a passive film comprising two layers with p-type and n-type semiconductive properties, independent of the pH of the solutions. The corrosion resistance increases as the p-type and n-type semiconductive tendencies become more balanced, consequently enhancing the properties of the passive film.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"20 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis of Samarium Nitride Thin Films on Magnesium Oxide (001) Substrates Using Molecular Beam Epitaxy 利用分子束外延技术在氧化镁 (001) 基质上合成氮化钐薄膜

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-28 DOI: 10.3390/cryst14090765

Kevin D. Vallejo, Zachery E. Cresswell, Volodymyr Buturlim, Brian S. Newell, Krzysztof Gofryk, Brelon J. May

{"title":"Synthesis of Samarium Nitride Thin Films on Magnesium Oxide (001) Substrates Using Molecular Beam Epitaxy","authors":"Kevin D. Vallejo, Zachery E. Cresswell, Volodymyr Buturlim, Brian S. Newell, Krzysztof Gofryk, Brelon J. May","doi":"10.3390/cryst14090765","DOIUrl":"https://doi.org/10.3390/cryst14090765","url":null,"abstract":"Rare-earth nitrides are an exciting family of materials with a wide variety of properties desirable for new physics and applications in spintronics and superconducting devices. Among them, samarium nitride is an interesting compound reported to have ferromagnetic behavior coupled with the potential existence of p-wave superconductivity. Synthesis of high-quality thin films is essential in order to manifest these behaviors and understand the impact that vacancies, structural distortions, and doping can have on these properties. In this study, we report the synthesis of samarium nitride monocrystalline thin films on magnesium oxide (001) substrates with a chromium nitride capping layer using molecular beam epitaxy (MBE). We observed a high-quality monocrystalline SmN film with matching orientation to the substrate, then optimized the growth temperature. Despite the initial 2 nm of growth showing formation of a potential samarium oxide layer, the subsequent layers showed high-quality SmN, with semiconducting behavior revealed by an increase in resistivity with decreasing temperature. These promising results highlight the importance of studying diverse heteroepitaxial schemes and open the door for integration of rare-earth nitrides and transition metal nitrides for future spintronic devices.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"59 1","pages":""},"PeriodicalIF":2.7,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142202536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of Solution and Aging Heat Treatment on the Microstructure and Mechanical Properties of Inconel 625 Deposited Metal 溶解和老化热处理对铬镍铁合金 625 沉积金属微观结构和机械性能的影响

IF 2.7 4区材料科学

Crystals Pub Date : 2024-08-28 DOI: 10.3390/cryst14090764

Yingdi Wang, Yunhai Su, Zhiyong Dai

引用次数: 0