Crystallography Reports最新文献_第2页

Lasing Effect in a Binary Photoaligned Layer of a Cholesteric Liquid Crystal 胆甾液晶二元光对准层中的激光效应

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601309

S. P. Palto, D. O. Rybakov, I. V. Simdyankin

引用次数: 0

Structural Stability of Borrelia Burgdorferi Flagellin upon the Deletion of Allergenic Regions Based on Molecular Dynamics Simulations 基于分子动力学模拟的伯氏疏螺旋体鞭毛蛋白致敏区缺失的结构稳定性

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601188

A. S. Ivanovsky, A. A. Tyulenev, V. I. Timofeev, Y. V. Kordonskaya, M. A. Marchenkova, A. P. Trashkov, Y. V. Pisarevsky, Yu. A. Dyakova

{"title":"Structural Stability of Borrelia Burgdorferi Flagellin upon the Deletion of Allergenic Regions Based on Molecular Dynamics Simulations","authors":"A. S. Ivanovsky, A. A. Tyulenev, V. I. Timofeev, Y. V. Kordonskaya, M. A. Marchenkova, A. P. Trashkov, Y. V. Pisarevsky, Yu. A. Dyakova","doi":"10.1134/S1063774526601188","DOIUrl":"10.1134/S1063774526601188","url":null,"abstract":"The development of effective and safe vaccines against Lyme disease caused by Borrelia burgdorferi spirochetes remains an urgent task, particularly given the lack of approved preventive measures in Russia. Adjuvants are used to enhance the immune response to vaccines, especially to peptide-based vaccines. Borrelia burgdorferi flagellin, a natural ligand for the Toll-like receptor 5, has a significant adjuvant potential; however, its application is limited by the risk of allergic reactions. Allergenic regions of the Borrelia burgdorferi flagellin molecule were predicted using immunoinformatics tools. The three-dimensional structures of both native and modified flagellin with deleted allergenic regions were modeled using AlphaFold3. Molecular dynamics simulations were applied to both forms. It was shown that the flagellin molecule with deleted allergenic regions remains stable in an aqueous saline solution. Molecular docking results confirm that the modified flagellin retains its ability to bind to the Toll-like receptor 5.","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 3","pages":"426 - 430"},"PeriodicalIF":0.5,"publicationDate":"2026-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148962342","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

Development and Approbation of a Method for Automatic Classification of Sedimentary Rock Type Based on X-Ray Diffraction Data Using Machine Learning Algorithms 基于x射线衍射数据的机器学习沉积岩类型自动分类方法的开发与验证

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601437

Yu. A. Ubaskina, V. A. Minkina

引用次数: 0

Structural and Morphological Features of Single Crystals of Cd1–xZnxWO4 Solid Solutions Cd1-xZnxWO4固溶体单晶的结构和形态特征

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601255

N. I. Sorokina, B. I. Zadneprovski, I. A. Verin, N. E. Novikova

{"title":"Structural and Morphological Features of Single Crystals of Cd1–xZnxWO4 Solid Solutions","authors":"N. I. Sorokina, B. I. Zadneprovski, I. A. Verin, N. E. Novikova","doi":"10.1134/S1063774526601255","DOIUrl":"10.1134/S1063774526601255","url":null,"abstract":"The results of studying the structural and morphological features of single crystals of Cd(_{{1--x}})ZnxWO4 solid solutions with a wolframite structure, grown by spontaneous crystallization, are presented. The crystals form a continuous series of single-phase substitutional solid solutions in the Zn/Cd cation sublattice. The crystal growth forms and their sequence with changes in the Zn/Cd ratio were defined. Using X-ray diffraction analysis, the unit cell parameters were determined, and the structure of Cd(_{{1--x}})ZnxWO4 crystals was refined for a number of their compositions. It was found that the dependences of the parameters a and c correspond to Vegard’s linear law, while the dependence of the parameter b deviates from it. In crystals of mixed cationic composition (Cd(_{{1--x}})Znx)2+, a redistribution of electron density was revealed near tungsten atoms, indicating their structural disorder. For crystals of different composition, the coordination polyhedra WO6 and (Cd(_{{1--x}})/Znх)O6 were characterized, and their arrangement in the structure relative to the main crystallographic directions was studied. The structural features of the crystals were compared with their Raman spectra. The types of possible structural disorder in the crystals were characterized.","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 3","pages":"388 - 399"},"PeriodicalIF":0.5,"publicationDate":"2026-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148962324","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

Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family. III. Co-Anion–Cation Diffusion in MxNd5–xMo3O16–δ (M = Li, Na; x = 0.2, 0.5) R5Mo3O16族稀土钼酸盐晶体的计算机模拟3。MxNd5-xMo3O16 -δ (M = Li, Na; x = 0.2, 0.5)共阴离子-阳离子扩散

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601504

A. K. Ivanov-Schitz

{"title":"Computer Simulation of Rare-Earth Molybdate Crystals of the R5Mo3O16 Family. III. Co-Anion–Cation Diffusion in MxNd5–xMo3O16–δ (M = Li, Na; x = 0.2, 0.5)","authors":"A. K. Ivanov-Schitz","doi":"10.1134/S1063774526601504","DOIUrl":"10.1134/S1063774526601504","url":null,"abstract":"Ion transport processes in neodymium molybdate crystals ({{M}_{x}}{text{N}}{{{text{d}}}_{{5--x}}}{text{M}}{{{text{o}}}_{3}}{{{text{O}}}_{{15.52}}}) (M = Li, Na; x = 0.2, 0.5) with doping of the cation sublattice were studied using the molecular dynamics method. High mobility of both oxygen anions and lithium (sodium) cations at elevated temperatures was observed for the first time. In the anionic (oxygen) sublattice, the ion transport occurs due to O2-type anions, while the diffusion coefficient is 6 × 10–7 cm2/s at 2100 K. Substitution of Nd2-type cations by lithium (sodium) cations leads to noticeable diffusion of the latter: DLi = 3.6 × 10–7 cm2/s and DNa = 3 × 10–8 cm2/s at 2100 K for x = 0.5. The more noticeable diffusion of lithium is due to the fact that approximately 70% of lithium ions and only 10% of sodium cations participate in transport processes. Furthermore, within the framework of the hopping mechanism, lithium (sodium) ions move through vacant positions, with Li cations participating in a series of successive hops with a displacement of ~6 Å.","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 3","pages":"431 - 440"},"PeriodicalIF":0.5,"publicationDate":"2026-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148962325","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

Photocatalytic Degradation of Combinations of Organic Pollutants on the Surface of Nanostructured ZnO : Cu,Co Films 纳米结构ZnO: Cu，Co薄膜表面有机污染物组合的光催化降解

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601292

A. A. Karmanov, N. D. Yakushova, I. A. Gubich, I. A. Pronin

{"title":"Photocatalytic Degradation of Combinations of Organic Pollutants on the Surface of Nanostructured ZnO : Cu,Co Films","authors":"A. A. Karmanov, N. D. Yakushova, I. A. Gubich, I. A. Pronin","doi":"10.1134/S1063774526601292","DOIUrl":"10.1134/S1063774526601292","url":null,"abstract":"A simple method for forming nanostructured zinc oxide films containing copper and cobalt as dopants using sol–gel technology was developed. It is shown that the introduction of 3 at % Cu and 3 at % Co into ZnO leads to a significant decrease in the optical band gap to 3.09 eV and an increase in the Urbach tail energy to 0.67 eV. The features of photocatalytic degradation of combinations of organic pollutants on the surface of the studied films were investigated using a mixture of methyl orange and ciprofloxacin as an example. It is found that, in the case of exposure to UVA radiation with a central wavelength of 365 nm, the highest values of the reaction rate constants of 10.04 and 3.51 min–1 correspond to pure ZnO in the decomposition of ciprofloxacin and methyl orange, as components of the mixture. The use of UVC radiation with a linear spectrum of wavelengths of 185 and 254 nm demonstrates the highest value of the reaction rate constant of 6.27 min–1 for the decomposition of ciprofloxacin on the surface of nanostructured ZnO : Cu,Co films.","PeriodicalId":527,"journal":{"name":"Crystallography Reports","volume":"71 3","pages":"481 - 491"},"PeriodicalIF":0.5,"publicationDate":"2026-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148962204","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

Symmetrical Relationship of Modifications of Perovskite-Related Nonlinear Optical Crystal of CsIO3 钙钛矿相关CsIO3非线性光学晶体修饰的对称关系

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774525601728

E. L. Belokoneva, E. P. Teryoshkina, O. V. Dimitrova, A. S. Volkov

引用次数: 0

AFM Study of the Structure and Electrical Properties of Proton-Conducting Composite Materials Based on Cs4(HSO4)3(H2PO4) 基于Cs4(HSO4)3（H2PO4）的质子导电复合材料结构与电性能的AFM研究

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601462

R. V. Gainutdinov, A. L. Tolstikhina, I. P. Makarova, V. A. Komornikov

引用次数: 0

Vacant Electronic States of Furan-Phenylene Co-Oligomer Films on the Surface of Molybdenum Oxide 氧化钼表面呋喃-苯基共聚物薄膜的空电子态

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601127

A. S. Komolov, I. A. Pronin, E. F. Lazneva, E. A. Dubov, A. A. Komolova, E. V. Zhizhin, D. A. Pudikov, S. A. Pshenichnyuk, Ch. S. Becker, M. S. Kazantsev, F. O. Kuryozov, U. B. Sharopov, A. A. Chernyshev

引用次数: 0

Thermal Diffusion of Copper into Chromium Disilicide 铜在二硅化铬中的热扩散

IF 0.5 4区材料科学

Crystallography Reports Pub Date : 2026-09-14 DOI: 10.1134/S1063774526601371

M. S. Lukasov, F. Yu. Solomkin, N. V. Sharenkova, S. V. Novikov, V. V. Klechkovskaya

引用次数: 0