4区材料科学

Crystals Pub Date : 2025-12-08 DOI: 10.3390/cryst15121045

Jie Fan, Wanxia Ma, Xiaoxiang He, Guowang Xu, Zheng‐Hua He, Cun Zhu, Yuqi Shi, Bo Li, Xiaolong Deng

{"title":"Experiments and Simulations for Reactive Crystallization of Li3PO4 from Low Concentration Li-Rich Brine","authors":"Jie Fan, Wanxia Ma, Xiaoxiang He, Guowang Xu, Zheng‐Hua He, Cun Zhu, Yuqi Shi, Bo Li, Xiaolong Deng","doi":"10.3390/cryst15121045","DOIUrl":"https://doi.org/10.3390/cryst15121045","url":null,"abstract":"Li3PO4 is an ideal precursor for synthesizing high-performance LiFePO4, as it simultaneously provides lithium and phosphorus sources. Extremely low solubility of Li3PO4 enables efficient lithium recovery from low-concentration Li-rich brine by reactive crystallization. A focused beam reflectance measurement (FBRM) system was employed to monitor the key optimization parameters for Li3PO4 crystallization, supersolubility, and metastable zone widths (MSZWs). The optimized process parameters were determined by systematically investigating the effects of operating conditions. Additionally, prediction of supersolubility and MSZWs was accomplished with theoretical models. Results demonstrate that both supersolubility and MSZWs exhibit a pronounced negative correlation with temperature. Supersolubility decreased sharply when LiCl concentration exceeded 5 mol·L−1 or Na3PO4 concentration surpassed 0.8 mol·L−1. Conversely, it increased exponentially with Na3PO4 feeding rate. The effect of impurity (NaCl/KCl) was non-monotonic, initially increasing and then decreasing supersolubility and MSZWs. Among these, Na2B4O7 most significantly enhanced both parameters, followed by Na2SO4. The supersolubility data were well-fitted by an empirical equation (R2 > 0.99). For MSZWs prediction, the self-consistent Nývlt-like model (R2 > 0.9883) and the modified Sangwal’s model (R2 > 0.994) achieved superior performance. Collectively, these findings establish a theoretical basis for optimizing lithium recovery via Li3PO4 crystallization, facilitating more efficient and sustainable production of high-purity lithium products.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 12","pages":"1045-1045"},"PeriodicalIF":0.0,"publicationDate":"2025-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/12/1045/pdf?version=1765204321","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Preparation of High-Purity Potassium Chloride Crystal Particles in an Octadecylamine Hydrochloride–Water System: The Correlation Between Morphology and Purity 在十八胺-水体系中制备高纯氯化钾晶体颗粒：形态与纯度的关系

4区材料科学

Crystals Pub Date : 2025-11-05 DOI: 10.3390/cryst15110958

Yuchun Ren, Leo C. Song, Mingyang Chen, Hai‐Tao Feng, Mingxuan Li, Jiaoyu Peng

{"title":"Preparation of High-Purity Potassium Chloride Crystal Particles in an Octadecylamine Hydrochloride–Water System: The Correlation Between Morphology and Purity","authors":"Yuchun Ren, Leo C. Song, Mingyang Chen, Hai‐Tao Feng, Mingxuan Li, Jiaoyu Peng","doi":"10.3390/cryst15110958","DOIUrl":"https://doi.org/10.3390/cryst15110958","url":null,"abstract":"In salt lake KCl cold decomposition–direct flotation for K-Na separation, octadecylamine hydrochloride (ODA-H) acts as a collector, reducing product purity and limiting high-end applications of salt lake KCl. To study KCl purification mechanisms and optimize crystal properties, this study investigates ODA-H aqueous systems. By regulating the cooling rate, stirring rate, and ODA-H concentration, the crystallization purification of KCl and precise control of its morphology were achieved, ultimately yielding three typical crystal morphologies: cubic, spherical, and ellipsoidal. Of the three crystal morphologies, spherical crystals have the best flowability but lowest purity. Ellipsoidal crystals have better flowability than cubic ones: their purity exceeds that of cubic crystals before washing but falls below it after washing. Cubic crystals, with poorer flowability, reach the highest purity post-washing. This study provides a theoretical basis for enhancing purity via crystal morphology regulation and industrial-scale purification of salt lake KCl.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 11","pages":"958-958"},"PeriodicalIF":0.0,"publicationDate":"2025-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/11/958/pdf?version=1762351338","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

X-Ray Crystal Structure of the N-Terminal Domain of Staphylococcus Aureus Cell-Cycle Protein GpsB. 金黄色葡萄球菌细胞周期蛋白GpsB n端结构域的x射线晶体结构

IF 2.4 4区材料科学

Crystals Pub Date : 2025-10-01 Epub Date: 2025-09-30 DOI: 10.3390/cryst15100867

Nathan I Nicely, Thomas M Bartlett, Richard W Baker

引用次数: 0

Operando NRVS on LiFePO₄ Battery with ⁵⁷Fe Phonon DOS. 使用57Fe声子DOS对LiFePO4电池进行NRVS操作。

IF 2.4 4区材料科学

Crystals Pub Date : 2025-10-01 Epub Date: 2025-09-27 DOI: 10.3390/cryst15100841

Alexey Rulev, Nobumoto Nagasawa, Haobo Li, Hongxin Wang, Stephen P Cramer, Qianli Chen, Yoshitaka Yoda, Artur Braun

{"title":"Operando NRVS on LiFePO4 Battery with 57Fe Phonon DOS.","authors":"Alexey Rulev, Nobumoto Nagasawa, Haobo Li, Hongxin Wang, Stephen P Cramer, Qianli Chen, Yoshitaka Yoda, Artur Braun","doi":"10.3390/cryst15100841","DOIUrl":"10.3390/cryst15100841","url":null,"abstract":"The vibration properties of materials play a role in their conduction of electric charges. are Ionic conductors such as electrodes and solid electrolytes are also relevant in this respect. The vibration properties are typically assessed with infrared and Raman spectroscopy, and inelastic neutron scattering, which all allow for the derivation of the phonon density of states (PDOS) in part of a full portion of the Brioullin zone. Nuclear resonant vibration spectroscopy (NRVS) is a novel method that produces the element-specific PDOS from Mössbauer-active isotopes in a compound. We employed NRVS operando on a pouch cell battery containing a Li57FePO4 electrode, and thus could derive the PDOS of the 57Fe in the electrode during charging and discharging. The spectra reveal reversible vibrational changes associated with the two-phase conversion between LiFePO4 and FePO4, as well as signatures of metastable intermediate states. We demonstrate how the NRVS data can be used to tune the atomistic simulations to accurately reconstruct the full vibration structures of the battery materials in operando conditions. Unlike optical techniques, NRVS provides bulk-sensitive, element-specific access to the full phonon spectrum under realistic operando conditions. These results establish NRVS as a powerful method to probe lattice dynamics in working batteries and to advance the understanding of ion transport and phase transformation mechanisms in electrode materials.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 10","pages":""},"PeriodicalIF":2.4,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12716864/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145803192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Light-Induced Heating of Microsized Nematic Volumes 微尺寸向列体的光致加热

4区材料科学

Crystals Pub Date : 2025-09-19 DOI: 10.3390/cryst15090822

D. P. Shcherbinin, Denis A. Glukharev, Semyon Rudyi, Anastasiia Piven, Tetiana Orlova, Izabela Śliwa, А. В. Захаров

{"title":"Light-Induced Heating of Microsized Nematic Volumes","authors":"D. P. Shcherbinin, Denis A. Glukharev, Semyon Rudyi, Anastasiia Piven, Tetiana Orlova, Izabela Śliwa, А. В. Захаров","doi":"10.3390/cryst15090822","DOIUrl":"https://doi.org/10.3390/cryst15090822","url":null,"abstract":"The experimental study has been carried out using advanced computer vision methods in order to visualize the moment of excitation and further propagation of a non stationary isotropic domain in a hybrid aligned nematic (HAN) microsized volume under the effect of a laser beam focused on a bounding liquid crystal surface. It has been shown that, when the laser power exceeds a certain threshold value, in bulk of the HAN microvolume, an isotropic circular domain is formed. We also observed a structure of alternating concentric rings around the isotropic circular region, which increases with distance from the center of the isotropic domain. The formation of a sequence of rings in a polarizing microscopic image indicates the formation of a complex topology of the director field in the HAN cell under study. The following evolution of the texture can be represented by two modes. Firstly, the “fast” heating mode, which is responsible for the formation and explosive expansion of an isotropic zone in bulk of the HAN microvolume with characteristic time τ1 due to a laser spot heating on the upper indium tin oxide (ITO) layer. Secondly, the “slow” heating mode, when an isotropic zone and concentric rings slowly expand with characteristic time τ2 mainly due to the finite thermoconductivity of ITO layer. When the laser power significantly exceeds the threshold value, damped oscillations of the isotropic domain are observed. We also introduced the metrics that allows quantitatively estimate the behavior of texture observed. The results obtained form an experimental basis for further investigation of thermomechanical force appearing in the LC system with coupled gradients of temperature and director fields.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 9","pages":"822-822"},"PeriodicalIF":0.0,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Co-Amorphous Andrographolide–Lysine with Unexpectedly Enhanced Solubility 具有意想不到的溶解度增强的共无定形穿心莲内酯赖氨酸

4区材料科学

Crystals Pub Date : 2025-08-25 DOI: 10.3390/cryst15090752

Haifeng Luo, Yuchen Zheng, Shizhao Ren, Wangchuan Xiao, Rongrong Xue, Wei Han, Fenghua Chen

{"title":"Co-Amorphous Andrographolide–Lysine with Unexpectedly Enhanced Solubility","authors":"Haifeng Luo, Yuchen Zheng, Shizhao Ren, Wangchuan Xiao, Rongrong Xue, Wei Han, Fenghua Chen","doi":"10.3390/cryst15090752","DOIUrl":"https://doi.org/10.3390/cryst15090752","url":null,"abstract":"Andrographolide (ADG) is a typical poorly water-soluble drug, and a co-amorphous strategy was used here to improve its aqueous solubility. Co-amorphous systems of ADG and amino acids with a 1:1 molar ratio were screened via the neat ball milling method. L-lysine (Lys) and L-tryptophan (Trp) can be used as co-formers with ADG, forming a co-amorphous phase, which was confirmed by powder X-ray diffraction, IR and Raman spectroscopy. ADG-Trp showed poor solubility at 37 °C, which was close to that of raw ADG (0.08 mg·mL−1). ADG-Lys showed unexpectedly enhanced solubility, at 0.5 mg·mL−1 in the media of water and PBS (pH 7.4) and 0.3 mg·mL−1 in the medium of HCl buffer (pH 1.2) at 37 °C. ADG-Lys showed good storage stability for 5 months, but its thermal stability was poor and it could recrystallize at 100 °C. Compared with ADG-Trp, ADG-Lys has weaker hydrogen bonding interactions and stronger hydrophobic interactions related to ADG molecules, which might cause the unusual enhancement in solubility. To our knowledge, ADG-Lys prepared in this work shows the maximum ADG content (70 wt.%) and the highest ADG solubility among the reported ADG amorphous solid dispersions and co-amorphous systems.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 9","pages":"752-752"},"PeriodicalIF":0.0,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/9/752/pdf?version=1756108558","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Coordination Polymer of Dy(III) with Polycarboxylic Acid Ligand: Synthesis, Characterization and Magnetic Properties 聚羧酸配体Dy（III）配位聚合物的合成、表征及磁性能

4区材料科学

Crystals Pub Date : 2025-06-09 DOI: 10.3390/cryst15060550

Mingli Liu, Ziqi Meng, Xinfang Wang, Yanan Cui

引用次数: 0

Investigation of the Mechanical and Thermal Properties of MWCNT/SiC-Filled Ethylene–Butene–Terpolymer Rubber MWCNT/ sic填充乙烯-丁烯-三元共聚物橡胶的力学和热性能研究

4区材料科学

Crystals Pub Date : 2025-06-05 DOI: 10.3390/cryst15060539

Li Zhang, Jianming Liu, Duanjiao Li, Wenxing Sun, Zhi Li, Yongchao Liang, Qiang Fu, Nian Tang, Jie Zhang, Fei Huang, Xuelian Fan, Pengxiang Bai, Haijun Yu, Zhaomeng Liu, Simin Zhu, Dan Qiao

{"title":"Investigation of the Mechanical and Thermal Properties of MWCNT/SiC-Filled Ethylene–Butene–Terpolymer Rubber","authors":"Li Zhang, Jianming Liu, Duanjiao Li, Wenxing Sun, Zhi Li, Yongchao Liang, Qiang Fu, Nian Tang, Jie Zhang, Fei Huang, Xuelian Fan, Pengxiang Bai, Haijun Yu, Zhaomeng Liu, Simin Zhu, Dan Qiao","doi":"10.3390/cryst15060539","DOIUrl":"https://doi.org/10.3390/cryst15060539","url":null,"abstract":"Rubber is widely used in daily lives, such as in automobile tires, conveyor belts, sealing rings, and gaskets. The performance of rubber determines its service life. Therefore, it is of crucial importance to improve the performance of rubber. Theoretical studies have found that the inherent properties of nanofillers themselves, the interfacial bonding force between fillers and the matrix, and the uniform dispersibility of nanofillers in the polymer matrix are the most significant factors for enhancing the performance of rubber nanocomposites. This study systematically investigated the synergistic enhancement effect of silicon carbide (SiC) and multi-walled carbon nanotubes (MWCNTs) on the mechanical and thermal properties of ethylene–butene–terpolymer (EBT) composites. By optimizing the addition amount of fillers and improving the interfacial bonding between fillers and the matrix, the influence of filler content on the properties of composites was studied. The results demonstrate that the addition of SiC and MWCNTs significantly improved the storage modulus, tensile strength, hardness, and thermal stability of the composites. In terms of mechanical properties, the tensile strength of the composites increased from 6.68 MPa of pure EBT to 8.46 MPa, and the 100% modulus increased from 2.14 MPa to 3.81 MPa. Moreover, hardness was significantly enhanced under the reinforcement of SiC/CNT fillers. In terms of thermal stability, the composites exhibited excellent resistance to deformation at high temperatures. Through the analysis of the mechanical and thermal properties of the composites, the synergistic enhancement mechanism between SiC and MWCNTs was revealed. The research results provide a theoretical basis for the design and engineering applications of high-performance ethylene–butylene rubber composites.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 6","pages":"539-539"},"PeriodicalIF":0.0,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.mdpi.com/2073-4352/15/6/539/pdf?version=1749122834","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Tannic Acid-Loaded Antibacterial Hydroxyapatite-Zirconia Composite for Dental Applications. 单宁酸负载抗菌羟基磷灰石-氧化锆复合材料的牙科应用。

IF 2.4 4区材料科学

Crystals Pub Date : 2025-05-01 Epub Date: 2025-04-24 DOI: 10.3390/cryst15050396

Nusrat Yeasmin, Joel Pilli, Julian McWilliams, Sarah Norris, Arjak Bhattacharjee

{"title":"Tannic Acid-Loaded Antibacterial Hydroxyapatite-Zirconia Composite for Dental Applications.","authors":"Nusrat Yeasmin, Joel Pilli, Julian McWilliams, Sarah Norris, Arjak Bhattacharjee","doi":"10.3390/cryst15050396","DOIUrl":"10.3390/cryst15050396","url":null,"abstract":"The development of advanced biomaterials for dental applications has gained significant attention due to the need for enhanced mechanical properties, biocompatibility, and antibacterial activity. Hydroxyapatite (HA) is widely used in bone tissue engineering owing to its chemical similarities to bone. However, biofilm formation and bacterial infection on HA may lead to implant failure and revision surgery. Tannic acid, a polyphenolic compound with strong antibacterial and antioxidant properties, was incorporated into the composite to provide antimicrobial effects, that may address the challenge of biofilm formation on dental surfaces. In this study, the biomedical potential of tannic acid (TA)-loaded hydroxyapatite-zirconia composites were analyzed. The crystallization characteristics, functional groups, and morphology were analyzed using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and field emission scanning electron microscopy (FESEM) analysis. The biocompatibility of composite samples was analyzed through in vitro cell culture studies. The combined effect of TA and zirconia showed antibacterial efficacy against Staphylococcus aureus (S. aureus) after 24 h of sample-bacterial interactions. The results demonstrate that this tannic acid-loaded hydroxyapatite-zirconia composite holds significant promise for improving the performance of dental materials and preventing infections in oral healthcare applications.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 5","pages":""},"PeriodicalIF":2.4,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12872217/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146124193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

¹¹⁹Sn Element-Specific Phonon Density of States of BaSnO₃. 119Sn元素对BaSnO3态声子密度的影响。

IF 2.4 4区材料科学

Crystals Pub Date : 2025-05-01 Epub Date: 2025-05-05 DOI: 10.3390/cryst15050440

Alexey Rulev, Hongxin Wang, Selma Erat, Murat Aycibin, Daniel Rentsch, Vladimir Pomjakushin, Stephen P Cramer, Qianli Chen, Nobumoto Nagasawa, Yoshitaka Yoda, Artur Braun

{"title":"119Sn Element-Specific Phonon Density of States of BaSnO3.","authors":"Alexey Rulev, Hongxin Wang, Selma Erat, Murat Aycibin, Daniel Rentsch, Vladimir Pomjakushin, Stephen P Cramer, Qianli Chen, Nobumoto Nagasawa, Yoshitaka Yoda, Artur Braun","doi":"10.3390/cryst15050440","DOIUrl":"10.3390/cryst15050440","url":null,"abstract":"Vibration spectroscopy is routinely used in analytical chemistry for molecular speciation. Less common is its use in studying the dynamics of reaction and transport processes. A shortcoming of vibration spectroscopies is that they are not inherently specific to chemical elements. Progress in synchrotron radiation-based X-ray technology has developed nuclear resonance vibration spectroscopy (NRVS), which can be used to produce element-specific vibration spectra and partial vibrational density of states (PVDOS), provided the material under investigation contains a Mössbauer-active element. While the method has been recently used successfully for protein spectroscopy, fewer studies have been conducted for condensed matter. We have employed NRVS on the BaSnO3 perovskite structure, which is a model compound for ceramic proton conductors in intermediate temperature fuel cells. Since we used 119Sn as a Mössbauer isotope, the derived experimental PVDOS is specific to the element Sn in BaSnO3. We show how this phonon DOS is used as an experimental anchor for the interpretation of the DFT-calculated PVDOS of BaSnO3.","PeriodicalId":10855,"journal":{"name":"Crystals","volume":"15 5","pages":""},"PeriodicalIF":2.4,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13052353/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147632844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

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