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Finding stable multi-component materials by combining cluster expansion and crystal structure predictions

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npj Computational Materials 2023年第1期9卷 2137-2146页

作者： Adam Carlsson Johanna Rosen Martin Dahlqvist Materials Design Department of PhysicsChemistryand Biology(IFM)Linköping UniversitySE-58183 LinköpingSweden

A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal *** atomic positions combined should result in a system located in,or close to,an energy ***,designing low-energy structures may be a challenging task when prior knowledge is scarce,specifically for large multi-component systems where the degrees of freedom are close to *** this paper,we propose a method for identification of low-energy crystal structures within multi-component systems by combining cluster expansion and crystal structure predictions with density-functional theory *** structure prediction searches are applied to the Mo_(2)AlB_(2) and Sc2AlB_(2) ternary systems to identify candidate structures,which are subsequently used to explore the quaternary(pseudo-binary)(Mo_(x)Sc_(1–x))2AlB_(2) system through the cluster expansion formalism utilizing the ground-state search ***,we show that utilizing low-energy structures found within the cluster expansion ground-state search as seed structures within crystal structure predictions of(Mo_(x)Sc_(1–x))2AlB_(2) can significantly reduce the computational *** this combined approach,we not only correctly identified the recently discovered Mo_(4/3)Sc_(2/3)AlB_(2) i-MAB phase,comprised of in-plane chemical ordering of Mo and Sc and with Al in a Kagomélattice,but also predict additional low-energy structures at various *** result demonstrates that combining crystal structure prediction with cluster expansion provides a path for identifying low-energy crystal structures in multi-component systems by employing the strengths from both frameworks.

关键词： structure cluster crystal

Microenvironment-responsive nanosystems for osteoarthritis therapy

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Engineered Regeneration 2024年第1期5卷 92-110页

作者： Song Li Yuan Xiong Hao Zhu Tian Ma Xuying Sun Jun Xiao Department of Orthopaedic Surgery Tongji HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430030China Chemical Engineering and Biotechnology Nanyang Technological University21 Nanyang LinkSingapore 637371Republic of Singapore

Osteoarthritis(OA)represents an enduring and widespread global burden,causing significant morbidity and disability,whose pathology is characterized by persistent inflammation,progressive cartilage degeneration,ab-normal bone homeostasis,and excessive synovial hyperplasia,resulting from its complex ***,current therapeutic approaches for OA remain suboptimal,prompting increased interest in ad-vanced nanotechnology as a means to enhance therapeutic *** recent years,significant progress has been made in the development of versatile nanoplatforms designed to the specific microenvironment of OA,resulting in promising results and introducing the concept of“OA nanomedicine”.Compared to the conventional therapies like non-steroidal anti-inflammatory drugs(NSAIDs),OA nanomedicine offers precise targeted,controllable and personalized ways for OA therapy,contributing to better ***,a comprehensive review consoli-dating the“OA nanomedicine”is currently absent from ***,in this review,we aim to unravel the key pathological and microenvironmental characteristics of OA while summarizing the properties and advantages of nanosystems possessing microenvironment-reprogramming capabilities for OA ***,we make a retro-spection of the features of OA pathology and OA ***,we provide an overview of the advances in OA ***,we discuss the present challenges associated with OA nanomedicine and provide insights into its future prospects from a clinical-translational *** doing so,this review can foster and propel the successful development of OA nanomedicine,addressing the unmet needs in OA therapy.

关键词： Osteoarthritis Nanomedicine Therapy Microenvironment Cartilage Tissue regeneration

Etiology matters:genetic and acquired prion diseases engage different mechanisms at a presymptomatic stage

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Neural Regeneration Research 2023年第12期18卷 2707-2708页

作者： Walker S.Jackson Department of Biomedical and Clinical Sciences Wallenberg Center for Molecular MedicineLinköping UniversityLinköpingSweden

One of the most enigmatic problems in biomedical research surrounds the phenomenon that neurodegenerative diseases target specific cell types and brain *** is difficult to explain because the proteins that cause them are widely expressed,often highest in resistant *** mystery is further complicated by the fact that some disease-causing proteins are associated with multiple diseases.

关键词： diseases degenerative mechanisms

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Single-wavelength-excited fluorogenic nanoprobe for accurate realtime ratiometric analysis of broad pH fluctuations in mitophagy

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Nano Research 2022年第7期15卷 6515-6521页

作者： Xin Zhang Juan Chen Jiwen Hu Anna du Rietz Xiongyu Wu Ruilong Zhang Zhongping Zhang Kajsa Uvdal Zhangjun Hu Department of Physics Chemistryand Biology(IFM)Linköping UniversityLinköping SE 58183Sweden School of Chemistry and Chemical Engineering Anhui UniversityHefei 230601China

Mitophagy has a critical role in maintaining cellular homeostasis through acidic lysosomes engulfing excess or impaired mitochondria,thereby pH fluctuation is one of the most significant indicators for tracking *** such precise pH tracking demands the fluorogenic probe that has tailored contemporaneous features,including mitochondrial-specificity,excellent biocompatibility,wide pH-sensitive range of 8.0–4.0,and especially quantitative ***,available molecular probes cannot simultaneously meet all the requirements since it is extremely difficult to integrate multiple functionalities into a single *** fully address this issue,we herein integrate two fluorogenic pH sensitive units,a mitochondria-specific block,cellpenetrating facilitator,and biocompatible segments into an elegant silica nano scaffold,which greatly ensures the applicability for real-time tracking of pH fluctuations in *** significantly,at a single wavelength excitation,the integrated pHsensitive units have spectra-distinguishable fluorescence towards alkaline and acidic pH in a broad range that covers mitochondrial and lysosomal pH,thus enabling a ratiometric analysis of pH variations during the whole *** work also provides constructive insights into the fabrication of advanced fluorescent nanoprobes for diverse biomedical applications.

关键词： mitochondrial pH mitophagy ratiometric fluorescence nanoprobe cell imaging

自吸收效应对有机半导体材料组分分析的影响（英文）

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Science China Materials 2024年

作者：杨蓓刘小可万励倪卫新杨霓侯剑辉高峰 Electronic and Photonic Materials (EFM) Department of Physics Chemistry and Biology (IFM) Link?ping University Beijing National Laboratory for Molecular Sciences State Key Laboratory of Polymer and Chemistry CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences

重吸收效应是最基本的光学效应之一,但是在基于光谱技术的组分分析中很少考虑它的影响.在这里,我们以四个应用于有机太阳能电池(OSC)中的、高效的有机半导体材料为例,通过实验和光谱模拟,系统地研究了重吸收效应对荧光发射(PL)和激发(P...

重吸收效应是最基本的光学效应之一,但是在基于光谱技术的组分分析中很少考虑它的影响.在这里,我们以四个应用于有机太阳能电池(OSC)中的、高效的有机半导体材料为例,通过实验和光谱模拟,系统地研究了重吸收效应对荧光发射(PL)和激发(PLE)光谱的影响.我们发现,这些OSC材料的吸收和发射光谱之间的重叠已经强到足以产生明显的自吸收效应,这种效应在不同组分之间更加显著.此外,我们确认了自吸收效应的三种特征以及其强度的计算.根据这些,我们成功地对一系列OSC样品进行了组分分析.这些样品包括溶液和薄膜.我们的结果表明自吸收效应不仅可以影响组分分析结果的准确性,还可以在分析过程中提供帮助.

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A new approach for determining GND and SSD densities based on indentation size effect:An application to additive-manufactured Hastelloy X

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Journal of Materials Science & Technology 2022年第1期96卷 295-307页

作者： Luqing Cui Cheng-Han Yu Shuang Jiang Xiaoyu Sun Ru Lin Peng Jan-Erik Lundgren Johan Moverare Division of Engineering Materials Department of Management and EngineeringLinköping UniversityLinköping SE-58183Sweden Siemens Energy AB Finspång SE-61231Sweden

Dislocation plays a crucial role in controlling the strength and plasticity of bulk ***,determining the densities of geometrically necessary dislocations(GNDs)and statistically stored dislocations(SSDs)is one of the classical problems in material research for several ***,we proposed a new approach based on indentation size effect(ISE)and strengthening *** approach was performed on a laser powder bed fused(L-PBF)Hastelloy X(HX),and the results were verified by the Hough-based EBSD and modified Williamson-Hall(m-WH)***,to better understand the new approach and essential mechanisms,an in-depth investigation of the microstructure was *** distribution of dislocations shows a clear grain orientation-dependent:low density in largepreferentially orientated grains while high density in fineorientated *** increment of strengthening in L-PBF HX is attributed to a huge amount of *** slip is the main operative deformation mechanism during indentation tests,and the slip step patterns depend mostly on grain orientations and stacking fault *** study provides quantitative results of GND and SSD density for L-PBF HX,which constructs a firm basis for future quantitative work on other metals with different crystal structures.

关键词： Microstructure characterization Indentation size effect Hastelloy X Geometrically necessary dislocation Statistically stored dislocation

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Colorless-to-colorful switching of electrochromic MXene by reversible ion insertion

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Nano Research 2022年第4期15卷 3587-3593页

作者： Jianxia Jiang Leiqiang Qin Joseph Halim Per O.Å.Persson Lintao Hou Johanna Rosen Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials Physics DepartmentJinan UniversityGuangzhou 510632China Department of Physics Chemistry and Biology(IFM)Linköping UniversityLinköping SE-58183Sweden

Electrochromic(EC)materials that change color with voltage have been widely studied for use in dynamic ***,colorless-to-colorful switching with high contrast ratio is generically unattainable,especially for colorless-to-black electrochromic materials with an ultrahigh contrast ratio over the entire visible *** this work,we developed Nb_(1.33)C MXene-based dynamic windows with colorless-to-black switching of up to 75%reversible change in transmittance from 300 to 1,500 *** exploring the electrochromic effects of different electrolytes through in situ optical changes and electrochemical quartz crystal microbalance(EQCM),it is found that electrochromic behavior is greatly influenced by the extent of reversible Li^(+)insertion/deinsertion between the two-dimensional Nb_(1.33)C MXene *** addition,a colorless-to-black EC device based on Nb_(1.33)C with an overall integrated contrast ratio over 80%was successfully constructed by a solution-processable spin coating *** work enables a simple route to fabricate MXene-based high-performance electrochromic smart windows,which is important for further expanding the application of MXenes to optoelectronic and photonic applications.

关键词： MXenes electrochromic materials colorless-to-black switching high contrast ratio reversible Li^(+)insertion

高度灵活可控的多孔MOF膜用于高效药物释放

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Science China Materials 2024年第5期67卷 1509-1520页

作者：李家馨鄢亚超房庆霖陈颖芝景启航 Hiang Kwee Lee 王鲁宁 School of Materials Science and Engineering University of Science and Technology BeijingBeijing100083China Shunde Graduate School of university of Science and Technology Beijing FoshanGuangdong528399China School of Chemistry Chemical Engineering and BiotechnologyNanyang Technological University21 Nanyang LinkSingapore637371Singapore

具有生物力学和生化活性的敷料在伤口护理和皮肤组织再生中起着至关重要的作用.然而,机械失配和药物释放管理所涉及的问题限制了当前敷料的有效使用.在本工作中,我们报道了一种简单的策略,即采用聚偏二氟乙烯(PVDF)作为底物,通过嵌入不... 详细信息

具有生物力学和生化活性的敷料在伤口护理和皮肤组织再生中起着至关重要的作用.然而,机械失配和药物释放管理所涉及的问题限制了当前敷料的有效使用.在本工作中,我们报道了一种简单的策略,即采用聚偏二氟乙烯(PVDF)作为底物,通过嵌入不同尺寸的沸石咪唑酸盐框架(ZIF-8)种子,以推动具有均匀蜂窝结构的高柔性金属有机框架(MOF)复合膜的受控生长,用于药物负载和释放.以嵌入的种子为控制中心,形成的多孔膜具有约0.7-3μm的宽孔隙.这种可调节的微尺度孔与ZIF-8中的固有纳米孔不仅可以有效地提高抗炎类药物的负载(姜黄素,CCM),而且还能够快速并可控地释放药物,大大提高了抗菌活性,同时促进细胞生长.其中,在40 nm种子上生长的0.7μm多孔膜的表现优于其他蜂窝膜,与2μm多孔膜(相当于裸PVDF基质)相比,细胞增殖能力提高了约2倍,针对金黄色葡萄球菌(***)和大肠杆菌(***)的抗菌活性分别提高了5倍和2.4倍,是基底抗菌活性的5倍,这是因为这种最佳孔几何结构具有CCM和Zn2+释放特性的平衡效应.这种可控分层孔阵列膜的独特性质有望真正用于伤口愈合,同时也为生物医学设计提供了新的指导.

关键词： MOF membrane hierarchical pores controllable drug release cytocompatibility

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Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods

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npj Computational Materials 2022年第1期8卷 139-148页

作者： H.Levämäki F.Tasnádi D.G.Sangiovanni L.J.S.Johnson R.Armiento I.A.Abrikosov Department of Physics Chemistry and BiologyLinköping UniversitySE-58183LinköpingSweden Sandvik Coromant S-12680StockholmSweden Materials Modeling and Development Laboratory National University of Science and Technology‘MISIS’119049MoscowRussia

Accelerated design of hard-coating materials requires state-of-the-art computational tools,which include data-driven techniques,building databases,and training machine learning *** develop a heavily automated high-throughput workflow to build a database of industrially relevant hard-coating materials,such as binary and ternary *** use the high-throughput toolkit to automate the density functional theory calculation *** present results,including elastic constants that are a key parameter determining mechanical properties of hard-coatings,for X_(1−x)Y_(x)N ternary nitrides,where X,Y∈{Al,Ti,Zr,Hf}and fraction x=0,1/4,1/2,3/4,*** also explore ways for machine learning to support and complement the designed *** find that the crystal graph convolutional neural network trained on ordered lattices has sufficient accuracy for the disordered nitrides,suggesting that existing databases provide important data for predicting mechanical properties of qualitatively different types of materials,in our case disordered hard-coating alloys.

关键词： coating alloys ternary