Crystal Growth & Design最新文献_第2页

Surface Defect Formation Mechanism of ε-2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and Solvent Effects by Biased Molecular Dynamics Simulations

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-04 DOI: 10.1021/acs.cgd.4c0146310.1021/acs.cgd.4c01463

Yuchuan Shi, Chaoyu Wang, Zejun Wu, Chaoyang Zhang* and Xianggui Xue*,

{"title":"Surface Defect Formation Mechanism of ε-2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and Solvent Effects by Biased Molecular Dynamics Simulations","authors":"Yuchuan Shi, Chaoyu Wang, Zejun Wu, Chaoyang Zhang* and Xianggui Xue*, ","doi":"10.1021/acs.cgd.4c0146310.1021/acs.cgd.4c01463","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01463https://doi.org/10.1021/acs.cgd.4c01463","url":null,"abstract":"Surface defects can significantly affect the performances of energetic crystals, particularly safety and mechanics, and deepening the insight of the surface defect formation mechanism is expected to facilitate the defect engineering. Nevertheless, the mechanism generally remains unclear, primarily due to a long time span of the formation, making it difficult to capture it by conventional molecular simulations. To address this, this work takes the most powerful energetic compound commercialized already, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), as a sample; combines quantum chemistry and machine learning methods to refine a force field for it, the OPLS-CL-20 force field; and performs well-tempered metadynamics simulations on the main crystal faces of ε-CL-20 in six solvents to explore the vacancy defect formation mechanism thereby. It is found that, among all the main crystal faces, (002) exhibits the largest molecular detachment work across all solvents and preserves the highest perfection, and all faces show greater molecular detachment work in the DMF solution relative to others, implying the highest possibility of ε-CL-20 keeping perfect therein. Our study may provide theoretical guidance for the solvent selection and crystal quality control of molecular crystalline materials.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10423–10431 10423–10431"},"PeriodicalIF":3.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and Characterization of Optically Transparent and Electrically Conductive Mo-Doped ZnO, F-Doped ZnO, and Mo/F-Codoped ZnO Thin Films via Aerosol-Assisted Chemical Vapor Deposition.

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-04 eCollection Date: 2024-12-18 DOI: 10.1021/acs.cgd.4c01238

Nan Chen, Iqra Ramzan, Shuhui Li, Claire J Carmalt

{"title":"Synthesis and Characterization of Optically Transparent and Electrically Conductive Mo-Doped ZnO, F-Doped ZnO, and Mo/F-Codoped ZnO Thin Films via Aerosol-Assisted Chemical Vapor Deposition.","authors":"Nan Chen, Iqra Ramzan, Shuhui Li, Claire J Carmalt","doi":"10.1021/acs.cgd.4c01238","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01238","url":null,"abstract":"Mo-doped ZnO (MZO), F-doped ZnO (FZO), and Mo/F-codoped ZnO (MFZO) films have been deposited using a simple, cheap, and effective thin-film preparation route, aerosol-assisted chemical vapor deposition (AACVD). ZnO was successfully doped with Mo and/or F, confirmed by X-ray photoelectron spectroscopy (XPS) and by a decrease in unit cell parameters from X-ray diffraction (XRD). XRD also confirmed that all of the films had hexagonal wurtzite ZnO structures. Scanning electron microscopy showed that all of the films had well-defined surface features. The undoped ZnO film had a high resistivity of ∼102 Ω·cm, determined by Hall effect measurements, and a visible light transmittance of 72%, determined by ultraviolet-visible (UV-vis)-IR spectroscopy. The transmittance of the doped and codoped films was improved to 75-85%. The ZnO film codoped with 6.2 atom% Mo and 3.6 atom% F, deposited at 550 °C achieved the minimum resistance (5.084 × 10-3 Ω·cm) with a significant improvement in carrier concentration (5.483 × 1019 cm-3) and mobility (21.78 cm2 V-1 s-1).","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10256-10266"},"PeriodicalIF":3.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660145/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanism of Indium Redistribution and Thermal Degradation in InGaN/(In)GaN Quantum Wells of Vertical Cavity Surface Emitting Lasers

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-04 DOI: 10.1021/acs.cgd.4c0127010.1021/acs.cgd.4c01270

Yachen Wang, Feng Liang*, Jing Yang, Ping Chen, ZongShun Liu and Degang Zhao*,

{"title":"Mechanism of Indium Redistribution and Thermal Degradation in InGaN/(In)GaN Quantum Wells of Vertical Cavity Surface Emitting Lasers","authors":"Yachen Wang, Feng Liang*, Jing Yang, Ping Chen, ZongShun Liu and Degang Zhao*, ","doi":"10.1021/acs.cgd.4c0127010.1021/acs.cgd.4c01270","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01270https://doi.org/10.1021/acs.cgd.4c01270","url":null,"abstract":"The redistribution and segregation behavior of indium atoms in InGaN multiple quantum wells (MQWs) have been observed during the thermal annealing process in a vertical cavity surface emitting laser (VCSEL) structure. The migration of indium atoms may lead to a thermal degradation of InGaN/(In)GaN MQWs, resulting in the decomposition of InGaN QW and quantum barrier (QB) layers as well as the broadening of QW layers. Photoluminescence (PL) mapping measurements indicate that indium aggregation occurs in QWs without protection, which will cause the inhomogeneous luminescence of the MQW and decrease the laser optical performance. Temperature-dependent and excitation power-dependent PL spectra were employed to examine the presence of nonradiative recombination centers in deep localized states formed by indium aggregation, which also deteriorate the luminescence performance. Furthermore, a protective structure containing an InGaN or GaN sacrifice layer is proposed to suppress thermal degradation and improve the luminescence performance.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10291–10298 10291–10298"},"PeriodicalIF":3.2,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Correction to “Effects of Solution Height on the Growth of GaN Crystals in the Na-Flux Liquid Phase Method” 对 "溶液高度对 Na-Flux 液相法中 GaN 晶体生长的影响 "的更正

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-03 DOI: 10.1021/acs.cgd.4c0158510.1021/acs.cgd.4c01585

Gemeng Huang, Maorong Feng, Chen Yang, Ming Ma, Song Xia, Shiji Fan and Zhenrong Li*,

引用次数: 0

High-Temperature Crystallization Method for the GH57 Family Hyperthermophilic Amylopullulanase from Aquifex aeolicus

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-03 DOI: 10.1021/acs.cgd.4c0130610.1021/acs.cgd.4c01306

Zhimin Zhu, Weiwei Wang, Liqing Huang, Qin Xu, Huan Zhou, Minjun Li*, Feng Yu* and Qisheng Wang*,

{"title":"High-Temperature Crystallization Method for the GH57 Family Hyperthermophilic Amylopullulanase from Aquifex aeolicus","authors":"Zhimin Zhu, Weiwei Wang, Liqing Huang, Qin Xu, Huan Zhou, Minjun Li*, Feng Yu* and Qisheng Wang*, ","doi":"10.1021/acs.cgd.4c0130610.1021/acs.cgd.4c01306","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01306https://doi.org/10.1021/acs.cgd.4c01306","url":null,"abstract":"(Hyper)thermophilic enzymes derived from (hyper)thermophilic microorganisms have significant implications for both basic research and industrial applications. Investigating the thermal stability and catalytic mechanisms of thermophilic enzymes from a structural perspective is essential for the rational modification of these enzymes. Currently, X-ray crystallography remains one of the key techniques for determining the structures of biomolecules; however, protein crystallization is a multiparameter-regulated and often unpredictable process. Here, we present a method for the high-temperature crystallization of the GH57 family hyperthermophilic amylopullulanase from Aquifex aeolicus (AaApu), conducted at 338 K. In comparison to traditional crystallization methods performed at 277 or approximately 291 K, the crystals grown at high temperatures are larger, with dimensions increasing from 400 × 10 μm2 to 200 × 150 μm2. Additionally, the time required for crystal growth is significantly reduced from 5 days to 2 h, and there is a notable improvement in resolution, enhancing from 2.5 to 1.7 Å. Furthermore, high-temperature crystallization facilitates the binding of larger molecular weight substrates to the protein molecules and reveals the catalytic mechanisms of enzymes. Overall, high-temperature crystallization preserves the original structure of thermophilic proteins, suggesting that it could be a promising method for thermophilic proteins.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10350–10357 10350–10357"},"PeriodicalIF":3.2,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Aqueous-Phase Synthesis of Pt and PGM-Based Nanocrystals with a Controllable Size

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-03 DOI: 10.1021/acs.cgd.4c0141610.1021/acs.cgd.4c01416

Pin-Hung Chung, An-Chih Yang, Chengshuang Zhou, Jinwon Oh, Marianne Homer, Carlos Lizandara-Pueyo, Yuejin Li and Matteo Cargnello*,

{"title":"Aqueous-Phase Synthesis of Pt and PGM-Based Nanocrystals with a Controllable Size","authors":"Pin-Hung Chung, An-Chih Yang, Chengshuang Zhou, Jinwon Oh, Marianne Homer, Carlos Lizandara-Pueyo, Yuejin Li and Matteo Cargnello*, ","doi":"10.1021/acs.cgd.4c0141610.1021/acs.cgd.4c01416","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01416https://doi.org/10.1021/acs.cgd.4c01416","url":null,"abstract":"Colloidal metal nanocrystals (NCs) have attracted significant attention due to their unique properties. Precise control of their synthesis is crucial for obtaining the desired properties determined by size, shape, and composition, which are essential for many specific applications. Current synthetic methods for producing uniform colloidal nanocrystals often involve the use of organic reagents, which are expensive and toxic and require special disposal procedures. As a more sustainable and cost-effective alternative, water-based synthesis methods have been developed, and control of the nanocrystal properties is important to achieve. In this work, we developed a synthetic method for preparing uniform platinum (Pt) nanocrystals in the aqueous phase with benign reagents. A systematic study of the synthesis parameters revealed that uniform nanocrystals could be formed through a size-focusing behavior using poly(vinylpyrrolidone) (PVP) as a protecting ligand and glucose as a reducing agent. The size of Pt nanocrystals could be tuned from 2.8 to 4.7 nm using a successive seed-mediated approach. Furthermore, this synthesis method could be extended to other platinum-group metals (Pd and Rh) and Pt-based bimetallic systems (Pt/Pd and Pt/Rh), demonstrating the versatility of our proposed synthetic methods and their applicability in catalytic applications.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10413–10422 10413–10422"},"PeriodicalIF":3.2,"publicationDate":"2024-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Correction to “New Flux-Excess Aid Technology in the Na-Flux Liquid-Phase Epitaxial Growth of GaN Crystals”

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-03 DOI: 10.1021/acs.cgd.4c0158610.1021/acs.cgd.4c01586

Chen Yang, Gemeng Huang, Hao Yan, Ziyou Wang, Ming Ma, Song Xia, Mingbin Zhou, Shiji Fan and Zhenrong Li*,

引用次数: 0

Synthesis, Structures, and Properties of Complexes Based on 3,5-bis(triazol-1-yl) Benzoic Acid as the Main Ligand

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-12-02 DOI: 10.1021/acs.cgd.4c0074910.1021/acs.cgd.4c00749

Yunxia Yang*, Hongjuan Wang, Yingwa Guo and Xiangxiang Wu*,

{"title":"Synthesis, Structures, and Properties of Complexes Based on 3,5-bis(triazol-1-yl) Benzoic Acid as the Main Ligand","authors":"Yunxia Yang*, Hongjuan Wang, Yingwa Guo and Xiangxiang Wu*, ","doi":"10.1021/acs.cgd.4c0074910.1021/acs.cgd.4c00749","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c00749https://doi.org/10.1021/acs.cgd.4c00749","url":null,"abstract":"In this paper, 3,5-bis(triazol-1-yl)-benzoic acid (L) is selected as the main ligand to combine with Cd(NO3)2·4H2O to synthesize two complexes of Cd(L)2 (1) and [Cd(L)(PCA)(H2O)]·H2O (2) (PCA = 2-pyrazinecarboxylic acid) under solvothermal conditions. Single-crystal X-ray diffraction analysis shows that complexes 1 and 2 exhibit different three-dimensional framework structures of the network and waveform, respectively. Solid-state fluorescence experiments show that 1 and 2 have excellent fluorescence properties. Ion sensing experiments illustrate that complex 1 can detect Fe3+ with a detection limit (LOD) of 0.132 μM, and complex 2 can selectively sense Cr2O72– (LOD: 0.066 μM). In addition, amino acid and antibiotic sensing experiments reveal that complex 1 has the ability to selectively sense tryptophan (LOD: 0.120 μM) by the fluorescence enhancement effect and tetracycline hydrochloride (LOD: 0.023 μM) by fluorescence quenching. Complex 2 can test sulfadiazine antibiotics (LOD: 4.780 μM) by fluorescence enhancement.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10114–10126 10114–10126"},"PeriodicalIF":3.2,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Time-Resolved Dynamics of Calcium Oxalate Dihydrate Crystallization

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-29 DOI: 10.1021/acs.cgd.4c0126310.1021/acs.cgd.4c01263

Vraj P. Chauhan, Gabriel Yazbek Grobman, Netta Vidavsky and Jeffrey D. Rimer*,

{"title":"Time-Resolved Dynamics of Calcium Oxalate Dihydrate Crystallization","authors":"Vraj P. Chauhan, Gabriel Yazbek Grobman, Netta Vidavsky and Jeffrey D. Rimer*, ","doi":"10.1021/acs.cgd.4c0126310.1021/acs.cgd.4c01263","DOIUrl":"https://doi.org/10.1021/acs.cgd.4c01263https://doi.org/10.1021/acs.cgd.4c01263","url":null,"abstract":"Calcium oxalate is a common biomineral that forms in plants and humans. The deleterious effects associated with the pathological crystallization of calcium oxalate in diseases such as kidney stones and breast cancer depend upon the structural form of the crystal. The majority of studies in the literature focus on understanding and controlling the formation of calcium oxalate monohydrate (COM), which is the most prevalent form in vivo. Relatively fewer studies have examined the crystallization of calcium oxalate dihydrate (COD), which is a less thermodynamically stable hydrate and the focus of this study. Here, we investigate methods of preparing large COD crystals using poly(acrylic acid) as a growth modifier to promote dihydrate nucleation and to generate crystals with a size and morphology that allow for in situ measurements of crystallization in physiologically relevant growth media. Time-resolved dynamics of COD surface growth were tracked in supersaturated calcium oxalate solutions using atomic force microscopy (AFM) to visualize the birth and spreading of unfinished layers on COD {100} crystal surfaces in real time. Our findings reveal that COD growth involves the nucleation and advancement of two-dimensional islands, which is in stark contrast to COM surfaces that grow exclusively from screw dislocations. AFM studies performed over a range of supersaturation indicate that COD grows at a significantly slower rate with a kinetic coefficient that is more than an order of magnitude smaller than that of COM. Similar in situ experiments were performed in the presence of citrate, a known inhibitor of calcium oxalate crystallization. These studies reveal distinct differences in the impact of citrate on COM and COD growth, which may have implications for its efficacy as an administered preventative therapeutic for pathological crystallization.","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":"24 24","pages":"10273–10283 10273–10283"},"PeriodicalIF":3.2,"publicationDate":"2024-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142843635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, Crystal Structure, and Magnetic Properties of Polynuclear Salamo Ni(II) Complexes

IF 3.2 2区化学

Crystal Growth & Design Pub Date : 2024-11-27 DOI: 10.1021/acs.cgd.4c0094310.1021/acs.cgd.4c00943

Li Tong, Yi-Bin Yan, Xun Li, Yinxia Sun*, Yang Zhang, Wen-Kui Dong and Hui-Zhong Kou*,

引用次数: 0