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14 pages, 4314 KiB  
Article
Rationally Designed Ppy-Coated Fe2O3 Nanoneedles Anchored on N-C Nanoflakes as a High-Performance Anode for Aqueous Supercapacitors
by Zhiqiang Cui, Siqi Zhan, Yatu Luo, Yunfeng Hong, Zexian Liu, Guoqiang Tang, Dongming Cai and Rui Tong
Crystals 2025, 15(4), 346; https://doi.org/10.3390/cryst15040346 (registering DOI) - 7 Apr 2025
Abstract
Flexible supercapacitors have emerged as pivotal energy storage components in wearable smart electronic systems, owing to their exceptional electrochemical performance. However, the widespread application of flexible supercapacitors in smart electronic devices is significantly hindered by the developmental bottleneck of high-performance anode materials. In [...] Read more.
Flexible supercapacitors have emerged as pivotal energy storage components in wearable smart electronic systems, owing to their exceptional electrochemical performance. However, the widespread application of flexible supercapacitors in smart electronic devices is significantly hindered by the developmental bottleneck of high-performance anode materials. In this study, a novel electrode composed of surface-modified Fe2O3 nanoneedles uniformly coated with a polypyrrole (PPy) film and anchored on Co-MOF-derived N-C nanoflake arrays (PPy/Fe2O3/N-C) is designed. This composite electrode, grown in situ on carbon cloth (CC), demonstrated outstanding specific capacity, rate performance, and mechanical flexibility, attributed to its unique hierarchical 3D arrayed structure and the protective PPy layer. The fabricated PPy/Fe2O3/N-C@CC (P-FONC) composite electrode exhibited an excellent specific capacitance of 356.6 mF cm−2 (143 F g−1) at a current density of 2 mA cm−2. The current density increased to 20 mA cm−2, and the composite electrode material preserved a specific capacitance of 278 mF cm−2 (112 F g−1). Furthermore, the assembled quasi-solid-state Mn/Fe asymmetric supercapacitor, configured with P-FONC as the negative electrode and MnO2/N-C@CC as the positive electrode, demonstrated robust chemical stability and notable mechanical flexibility. This study sheds fresh light on the creation of three-dimensional composite electrode materials for highly efficient, flexible energy storage systems. Full article
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23 pages, 18931 KiB  
Article
Unveiling the Electrochemical Kinetics of an FeWO4-NiFeOOH Anode: Electrolyte Effects on Energy Conversion
by Itheereddi Neelakanta Reddy, Sarath Chandra Veerla, Bhargav Akkinepally, Moorthy Dhanasekar, Jaesool Shim and Cheolho Bai
Crystals 2025, 15(4), 345; https://doi.org/10.3390/cryst15040345 (registering DOI) - 6 Apr 2025
Abstract
This study aims to determine the electrochemical performance of FeWO4 (Fe), NiFeOOH (Ni), and FeWO4/NiFeOOH (FeNi) electrodes in 0.1 M Na2SO4 and 0.1 M NaOH electrolytes, highlighting the impact of SO42− and OH ions. [...] Read more.
This study aims to determine the electrochemical performance of FeWO4 (Fe), NiFeOOH (Ni), and FeWO4/NiFeOOH (FeNi) electrodes in 0.1 M Na2SO4 and 0.1 M NaOH electrolytes, highlighting the impact of SO42− and OH ions. Nyquist analysis demonstrated that the FeWO4/NiFeOOH electrode had the lowest charge transfer resistance, indicating superior charge transport and capacitive performance over the individual electrodes. In Na2SO4, SO42− ions stabilized double-layer capacitance and enhance ionic mobility. Conversely, in NaOH, highly conductive and mobile OH ions significantly improved charge transfer and diffusion, making NaOH more effective for electrochemical applications. Tafel analysis revealed better charge transfer kinetics and greater energy efficiency in NaOH, with the composite electrode excelling in both electrolytes. Linear voltammetry showed a synergistic interaction between FeWO4 and NiFeOOH, achieving a photocurrent density of 6.70 mA·cm−2 in NaOH under illumination, an 830.56% increase over Na2SO4. Additionally, the FeWO4/NiFeOOH composite electrode exhibited longer electron lifetimes in NaOH than in Na2SO4, attributed to the smaller ionic radius and higher diffusion coefficient of OH ions. Pulsed photocurrent analysis revealed notable improvements in photocurrent generation and stability in NaOH. These findings indicate that the FeWO4/NiFeOOH composite is a highly efficient and stable material for advanced energy technologies, with NaOH providing optimal performance conditions. Full article
(This article belongs to the Special Issue Growth and Properties of Photovoltaic Materials)
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14 pages, 8698 KiB  
Article
Interfacial Characteristics and Mechanical Performance of IN718/CuSn10 Fabricated by Laser Powder Bed Fusion
by Xiao Yang, Guangsai Zou, Zheng Wang, Xinze He, Mina Zhang and Jingyu Xu
Crystals 2025, 15(4), 344; https://doi.org/10.3390/cryst15040344 (registering DOI) - 6 Apr 2025
Abstract
To address the critical applications of heterogeneous structures involving nickel-based superalloys (IN718) and copper alloys (CuSn10) under extreme operating conditions, and to address the limitations of traditional joining techniques in terms of interfacial brittleness and geometric constraints, this study employs Laser Powder Bed [...] Read more.
To address the critical applications of heterogeneous structures involving nickel-based superalloys (IN718) and copper alloys (CuSn10) under extreme operating conditions, and to address the limitations of traditional joining techniques in terms of interfacial brittleness and geometric constraints, this study employs Laser Powder Bed Fusion (LPBF) technology, specifically multi-material LPBF (MM-LPBF). By precisely melting IN718 and CuSn10 powders layer by layer, the study directly fabricates multi-material IN718/CuSn10 joint specimens, thereby simplifying the complexity of traditional joining processes. The research systematically investigates the interfacial microstructure and mechanical property evolution laws and underlying mechanisms. It reveals that sufficient element diffusion and hardness gradients are present at the IN718/CuSn10 interface, indicating good metallurgical bonding. However, due to significant differences in thermophysical properties, cracks inevitably appear at the interface. Mechanical property tests indicate that the strength of the IN718/CuSn10 joint specimens falls between that of IN718 and CuSn10, but with lower elongation, and fractures primarily occur at the interface. This research provides theoretical support for establishing a process database for LPBF formed of nickel–copper heterogeneous materials, advancing the manufacturing technology of aerospace multi-material components. Full article
(This article belongs to the Special Issue Advances of High Entropy Alloys (2nd Edition))
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18 pages, 6005 KiB  
Article
High Optical Performance TiO₂- and SiO₂-Based Composites with CuO and SrO Additions
by Mioara Zagrai, Izabell Craciunescu, Alexandrina Nan, Septimiu Tripon, Alexandru Turza and Vasile Rednic
Crystals 2025, 15(4), 343; https://doi.org/10.3390/cryst15040343 (registering DOI) - 5 Apr 2025
Viewed by 64
Abstract
Our research aims to determine the optical properties of binary composites based on TiO2 and SiO2 oxides combined with additional metal oxides such as CuO and SrO. The inclusion of CuO and SrO together with TiO2 and SiO2 nanoparticles [...] Read more.
Our research aims to determine the optical properties of binary composites based on TiO2 and SiO2 oxides combined with additional metal oxides such as CuO and SrO. The inclusion of CuO and SrO together with TiO2 and SiO2 nanoparticles is driven by their ability to introduce intermediate energy levels in the forbidden band, acting as electron traps that reduce the recombination rate and increase the efficiency of solar conversion. Morphological and structural characterization of the materials was carried out to evidence the homogeneity of the final composite materials as well as their high specific surface area. Additionally, an extensive characterization of the optical properties was performed, revealing that the optical parameters of the studied samples depend on their composition. The results indicate that the optical performance of TiO2-CuO and SiO2-SrO composites is significantly superior to that of the pure sample. Therefore, these materials are proposed as promising candidates for enhancing the efficiency of solar cells. Full article
(This article belongs to the Special Issue Exploring New Materials for the Transition to Sustainable Energy)
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34 pages, 6471 KiB  
Article
Seven New Irbesartan Salts: Significantly Improved Dissolution, Excellent Hygrothermal Stability, and Characteristic Supramolecular Synthons
by Junxiao Wang, Chuanhua Wu, Menglong Zhang, Lingli Hou, Wei Chen, Dingding Jing and Ying Bao
Crystals 2025, 15(4), 342; https://doi.org/10.3390/cryst15040342 - 4 Apr 2025
Viewed by 38
Abstract
Irbesartan (IRB) is a commonly used BCS Class II antihypertensive drug requiring dissolving capacity enhancement to address oral bioavailability limitations. In this work, seven new IRB salts were successfully synthesized, including one carboxylate (IRB-MAL) and six sulfonate salts (IRB-TOSA, IRB-BSA, IRB-4-CBSA, IRB-2, 5-CBSA, [...] Read more.
Irbesartan (IRB) is a commonly used BCS Class II antihypertensive drug requiring dissolving capacity enhancement to address oral bioavailability limitations. In this work, seven new IRB salts were successfully synthesized, including one carboxylate (IRB-MAL) and six sulfonate salts (IRB-TOSA, IRB-BSA, IRB-4-CBSA, IRB-2, 5-CBSA, IRB-MSA, and IRB-CPSA). Their vitro dissolution, intrinsic dissolution rates (IDRs), thermal/hygroscopic stability (via thermal analysis, dynamic vapor sorption, and accelerated stability tests), and phase transition process (monitored by in situ Raman spectroscopy) were evaluated. The results revealed that IRB-TOSA, IRB-MAL, IRB-BSA, IRB-4-CBSA, and IRB-MSA salts exhibited IDRs of 0.3194–0.7383 mg/(cm2·min), all significantly higher than IRB, with dissolution concentrations increased by 14.9–113.6%. IRB-TOSA and IRB-4-CBSA salts demonstrated excellent hydrothermal stability. Single crystal structure analysis confirmed proton transfer from coformers’ sulfonic/carboxylic acids (deprotonation site, H-out) to IRB’s diazaheterocycles (protonation site, H-in) in IRB salts. Six sulfonate salts exhibited NH-in–H···OH-out and Nnon-H-in–H···OH-out hydrogen bonds, with the former absent in IRB-MAL. Furthermore, supramolecular synthon studies revealed distinct hydrogen-bonding patterns (e.g., bifurcated bonds in 2,5-CBSA and CPSA salts) that correlate with moisture resistance. Quantitative analysis of IRB salts suggested hydrogen bond strengths may influence their melting points (decomposition temperatures). This study demonstrates that IRB salts hold promise for advanced pharmaceutical applications. Full article
(This article belongs to the Section Crystal Engineering)
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17 pages, 2937 KiB  
Review
Recent Advancements in P-Type Inorganic Semiconductor Thin-Film Transistors: A Review
by Narendranaik Mude, Jongsu Lee and Sungwoon Cho
Crystals 2025, 15(4), 341; https://doi.org/10.3390/cryst15040341 - 3 Apr 2025
Viewed by 38
Abstract
The continuous growth of energy-efficient electronic devices and compact systems has motivated researchers to develop TFTs based on p-type semiconductors. This review examines the developments in p-type thin-film transistors (TFTs) processed using solution methods to achieve integration with complementary metal–oxide–semiconductor technology. Improving organic [...] Read more.
The continuous growth of energy-efficient electronic devices and compact systems has motivated researchers to develop TFTs based on p-type semiconductors. This review examines the developments in p-type thin-film transistors (TFTs) processed using solution methods to achieve integration with complementary metal–oxide–semiconductor technology. Improving organic p-type materials is critical for achieving advanced mobility and stability characteristics with suitable process integration. Scientists study these materials for use in wearable devices which display mechanical strength when fitted onto a curve. This review presents an exclusive discussion about the wide spectrum of applications which involve flexible displays and sensors, together with upcoming technologies such as artificial skin and flexible integrated circuits. The article examines present material challenges, along with device reliability and large-scale production methods, to give a thorough analysis of solution-processed p-type TFTs toward their broad implementation in upcoming electronic devices. By summarizing the developments and most recent studies in the field, this review aims to provide useful information regarding current research into and future trends of p-type TFTs. Full article
(This article belongs to the Special Issue Solution Processing and Properties of Oxide Films and Nanostructures)
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17 pages, 18306 KiB  
Article
Effect of Molecular Perturbation on Polymorphism: The Case of 8-Halotheophyllines (8-Cl-Tph and 8-Br-Tph)
by Weijian Ye, Chao Zhang, Herman H-Y. Sung, Lawrence W-Y. Wong, Fu Kit Sheong and Ian D. Williams
Crystals 2025, 15(4), 340; https://doi.org/10.3390/cryst15040340 - 3 Apr 2025
Viewed by 47
Abstract
The common alkaloid theophylline (Tph) is known to exist in five polymorphic forms. The structures of its 8-halo analogues were previously unreported. Here, we report three polymorphs for 8-chlorotheophylline (8-Cl-Tph) and an additional distinct one for 8-bromotheophylline (8-Br-Tph). While polymorphs for theophylline are [...] Read more.
The common alkaloid theophylline (Tph) is known to exist in five polymorphic forms. The structures of its 8-halo analogues were previously unreported. Here, we report three polymorphs for 8-chlorotheophylline (8-Cl-Tph) and an additional distinct one for 8-bromotheophylline (8-Br-Tph). While polymorphs for theophylline are dominated by NH---N inter-molecular hydrogen bonds, the halo compounds exclusively exhibit NH---O interactions. 8-Cl-Tph has two related structures with chains N(7)-H(7)---O(2); one is also the stable form for 8-Br-Tph. Polymorphs with a dimeric R22(10) ring structure using N(7)-H---O(6) H-bonds exist for all three compounds, though each with distinct 3D packing. DFT calculations indicate that the alkaloid ring nitrogen N(9) is a weaker base in 8-halo compounds, disfavoring NH---N interactions in their polymorphic forms. Full article
(This article belongs to the Special Issue Crystalline Materials: Polymorphism)
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14 pages, 6198 KiB  
Article
New Discoveries in the Maijishan Grottoes: Identification of Blue-Green Pigments and Insights into Green Pigment Application Techniques
by Jiakun Wang, Miaoying Lv, Nan Song, Huan Zhang, Bokai Xu and Hui Zhang
Crystals 2025, 15(4), 339; https://doi.org/10.3390/cryst15040339 - 3 Apr 2025
Viewed by 40
Abstract
The application techniques and composition of green and blue-green pigments in the Maijishan Grottoes were explored by utilizing microscopic observation, Raman spectroscopy, and SEM-EDX analysis. For the first time, lavendulan and high-purity botallackite were identified in these grottoes, in addition to the commonly [...] Read more.
The application techniques and composition of green and blue-green pigments in the Maijishan Grottoes were explored by utilizing microscopic observation, Raman spectroscopy, and SEM-EDX analysis. For the first time, lavendulan and high-purity botallackite were identified in these grottoes, in addition to the commonly found malachite and atacamite. These discoveries suggest that several caves in the Maijishan Grottoes were originally painted in blue-green tones, which have since altered to the current green or dark green hues. It was also revealed that the application of green mixed pigments involved layering malachite over basic copper chloride, rather than blending them together. Moreover, variations in the composition and placement of white ash layers indicate that the use of mixed pigments was likely due to repainting rather than initial decorative purposes. These findings significantly enhance our understanding of ancient painting techniques and provide crucial data for the conservation and restoration of cultural heritage in the Maijishan Grottoes. Full article
(This article belongs to the Collection Topic Collection: Mineralogical Crystallography)
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15 pages, 3325 KiB  
Article
Synthesis, Crystal Structure, DFT Analysis and Docking Studies of a Novel Spiro Compound Effecting on EGR-1-Regulated Gene Expression
by Soon Young Shin, Euitaek Jung, Youngshim Lee, Ha-Jin Lee, Hyeonhwa Lee, Jinju Yoo, Seunghyun Ahn and Dongsoo Koh
Crystals 2025, 15(4), 338; https://doi.org/10.3390/cryst15040338 - 2 Apr 2025
Viewed by 42
Abstract
The spiro compound, 5,5′-dimethoxy-1,3-bis(3-(trifluoromethyl)phenyl)-3,3a-dihydro-1H-spiro[cyclopenta[a]indene-2,2′-indene]-1′,8(3′H,8aH)-dione (4), was synthesized and identified by NMR spectroscopy, mass spectrometry, and X-ray crystallography. Compound 4, C36H26F6O4, was crystallized in the triclinic space group P-1with the cell parameters [...] Read more.
The spiro compound, 5,5′-dimethoxy-1,3-bis(3-(trifluoromethyl)phenyl)-3,3a-dihydro-1H-spiro[cyclopenta[a]indene-2,2′-indene]-1′,8(3′H,8aH)-dione (4), was synthesized and identified by NMR spectroscopy, mass spectrometry, and X-ray crystallography. Compound 4, C36H26F6O4, was crystallized in the triclinic space group P-1with the cell parameters a = 8.8669(5) Å, b = 10.5298(8) Å, c = 17.0135(11) Å, α = 91.396(2)°, β = 90.490(2)°, γ = 109.235°, V = 1499.14(17) Å3, Z = 2. In an asymmetric unit, two molecules are packed by short contacts to form an inversion dimer. The molecules are linked into chains along the a- and b-axis directions by additional short contacts in the crystal. Compound 4 was synthesized by the dimerization of (E)-5-methoxy-2-(3-(trifluoromethyl)benzylidene)-2,3-dihydro-1H-inden-1-one (3). (E)-5-Methoxy-2-(3-methoxybenzylidene)-2,3-dihydro-1H-inden-1-one (5), one of the analogs of compound 3, was compared with compound 4 based on in vitro experiments, DFT calculations, and an in silico docking study. The HOMO/LUMO energy difference and binding energy difference between the two compounds are consistent with the results obtained from an in vitro assay where 4 showed a better effect than 5. To evaluate the biological activity of 4, we examined its inhibitory effects on Early Growth Respone-1 (EGR-1)-regulated gene expression in HaCaT keratinocytes. Treatment of cells with 4 reduced interleukin-4 (IL-4)-induced thymic stromal lymphopoietin (TSLP) mRNA levels, as revealed by reverse transcription-polymerase chain reaction and quantitative real-time PCR. Furthermore, the electrophoretic mobility shift assay demonstrated that 4 inhibited IL-4-induced DNA binding of EGR-1 to the promoter region of the TSLP gene. Full article
(This article belongs to the Topic Bioinformatics in Drug Design and Discovery—2nd Edition)
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15 pages, 6277 KiB  
Article
High-Performance Ferroelectric Capacitors Based on Pt/BaTiO3/SrRuO3/SrTiO3 Heterostructures for Nonvolatile Memory Applications
by Zengyuan Fang, Yiming Peng, Haiou Li, Xingpeng Liu and Jianghui Zhai
Crystals 2025, 15(4), 337; https://doi.org/10.3390/cryst15040337 - 2 Apr 2025
Viewed by 34
Abstract
BaTiO3 (BTO), a lead-free chalcogenide ferroelectric material, has emerged as a promising candidate for ferroelectric memories due to its advantageous ferroelectric properties, notable flexibility, and mechanical stability, along with a high dielectric constant and minimal leakage. These attributes lay a crucial foundation [...] Read more.
BaTiO3 (BTO), a lead-free chalcogenide ferroelectric material, has emerged as a promising candidate for ferroelectric memories due to its advantageous ferroelectric properties, notable flexibility, and mechanical stability, along with a high dielectric constant and minimal leakage. These attributes lay a crucial foundation for multi-value storage. In this study, high-quality BaTiO3 ferroelectric thin films have been successfully prepared on STO substrates by pulsed laser deposition (PLD), and Pt/BaTiO3/SrRuO3/SrTiO3 ferroelectric heterojunctions were finally prepared by a combination of UV lithography and magnetron sputtering. Characterization and performance tests were carried out by AFM, XRD, and a semiconductor analyzer. The results demonstrate that the ferroelectric heterojunction prepared in this study exhibits excellent ferroelectric properties. Furthermore, the device demonstrates fatigue-free operation after 107 bipolar switching cycle tests, and the polarization value exhibits no significant decrease in the holding characteristic test at 104 s, thereby further substantiating its exceptional reliability and durability. These findings underscore the considerable promise of BTO ferroelectric memories for nonvolatile storage applications and lay the foundation for the development in the fields of both in-memory computing systems and neuromorphic computing. Full article
(This article belongs to the Special Issue Recent Research on Electronic Materials and Packaging Technology)
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3 pages, 681 KiB  
Correction
Correction: Al-Zahrani et al. Influence of Ce3+ on the Structural, Morphological, Magnetic, Photocatalytic and Antibacterial Properties of Spinel MnFe2O4 Nanocrystallites Prepared by the Combustion Route. Crystals 2022, 12, 268
by Salma A. Al-Zahrani, A. Manikandan, K. Thanrasu, A. Dinesh, K. Kanmani Raja, M. A. Almessiere, Y. Slimani, A. Baykal, S. Bhuminathan, S. Raghavendra Jayesh, Jahir Ahmed, Hajar S. Alorfi, Mahmoud A. Hussein, Imran Khan and Anish Khan
Crystals 2025, 15(4), 336; https://doi.org/10.3390/cryst15040336 - 2 Apr 2025
Viewed by 46
Abstract
In the original publication, there was a mistake in the caption of Figure 5 as published [...] Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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15 pages, 5597 KiB  
Article
Study on the Organization and Wear Resistance of In718/(2Nb + 1SiC) Tool Composite Coating Based on Laser Cladding Technology
by Haixia Yang, Ziyang Zhang and Guodong Huang
Crystals 2025, 15(4), 335; https://doi.org/10.3390/cryst15040335 - 31 Mar 2025
Viewed by 57
Abstract
As an advanced surface modification technology, laser cladding technology can significantly improve the hardness, wear resistance, and corrosion resistance of the base material by forming a high-performance composite coating on the surface of the substrate. In this paper, In718 nickel-based high-temperature alloy was [...] Read more.
As an advanced surface modification technology, laser cladding technology can significantly improve the hardness, wear resistance, and corrosion resistance of the base material by forming a high-performance composite coating on the surface of the substrate. In this paper, In718 nickel-based high-temperature alloy was used as the substrate, and laser cladding technology was used to prepare In718/(2Nb + 1SiC) composite coatings, and the effects of different laser powers (800 W, 1200 W, 1600 W, and 2000 W) on the microstructure and wear-resistant properties of the coatings were systematically investigated. Through SEM morphology observation, EDS elemental distribution analysis, wear behavior characterization, wear mechanism discussion, the regulatory mechanism of laser power on the microstructure evolution, the uniformity of reinforced phase distribution, and the coating properties were revealed. The results show that different melting powers significantly affect the phase structure and the generation of reinforcing phases in the In718/(2Nb + 1SiC) composite coatings. A 1200 W laser input power can make the coatings reach the optimal phase structure equilibrium. Both properties of the SiC-reinforced phase are retained, and a large number of NbC- and MoC-reinforced phases are generated. This results in excellent properties for the coating. Full article
(This article belongs to the Section Hybrid and Composite Crystalline Materials)
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15 pages, 5860 KiB  
Article
Evolution of Syngenite, K2Ca(SO4)2·H2O over a Wide Range of Temperatures and Pressures
by Anna Baikina, Anastasiya Zadoya, Artem Borisov, Frederico Alabarse, Astrid Holzheid, Valery Ugolkov and Oleg Siidra
Crystals 2025, 15(4), 334; https://doi.org/10.3390/cryst15040334 - 31 Mar 2025
Viewed by 41
Abstract
The crystal chemistry of syngenite K2Ca(SO4)2·H2O and its lattice dynamics under low and high temperatures and high pressure were studied. The research facilities used include in situ temperature variable single-crystal (SCXRD) and powder X-ray diffraction [...] Read more.
The crystal chemistry of syngenite K2Ca(SO4)2·H2O and its lattice dynamics under low and high temperatures and high pressure were studied. The research facilities used include in situ temperature variable single-crystal (SCXRD) and powder X-ray diffraction (PXRD), in situ PXRD under high pressure (HP), thermal analysis (DSC and TGA), and Raman spectroscopy. For the first time, a detailed study of syngenite in the range of negative temperatures down to −180 °C was performed. It indicates the absence of phase transitions in the range from −180 °C to 240 °C. The largest expansion of the structure is observed along the α11, which is consistent with the layered architecture. The minor thermal expansion along the α22 is observed in the plane of the [Ca(SO4)2]2− layer, formed by the bassanite-type chains. The study of powder samples at HP up to 20 GPa was carried out using synchrotron radiation and a diamond anvil cell. The phase transition is registered at 10 GPa. After the decompression, the syngenite post-phase becomes partially amorphized. Full article
(This article belongs to the Section Crystalline Metals and Alloys)
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13 pages, 3481 KiB  
Article
Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory
by Qian Liu, Jinghua Yin, Minghua Chen, Jialong Shen, Xinhao Zhao and Yulong Liu
Crystals 2025, 15(4), 333; https://doi.org/10.3390/cryst15040333 - 31 Mar 2025
Viewed by 132
Abstract
As key components in solid-state electrolytes, lithium salts influence the electrochemical window, ionic conductivity, and ultimately the full battery’s performance. To reduce the selection time and costs while providing electric and molecular level insights into the interactions of elements and components in solid [...] Read more.
As key components in solid-state electrolytes, lithium salts influence the electrochemical window, ionic conductivity, and ultimately the full battery’s performance. To reduce the selection time and costs while providing electric and molecular level insights into the interactions of elements and components in solid polymer electrolytes, this paper proposes a rapid screening method based on Density Functional Theory (DFT). The structure stability, electrochemical stability, and ionic conductivity of eight common inorganic and organic lithium salts were systematically investigated by analyzing five parameters: formation energy, band gap, Li+–anion dissociation energy, anion–PEO binding energy, and anion diffusion barriers along PEO chains. Through a comprehensive analysis of these parameters obtained from DFT, LiTFSI has been identified as the most suitable lithium salt. The electrolytes fabricated by LiTFSI exhibited better performance. This approach, characterized by its rapidness, efficiency, and low cost, provides a viable method for screening lithium salts in developing solid-state batteries. Full article
(This article belongs to the Section Materials for Energy Applications)
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14 pages, 1327 KiB  
Article
On the Molecular Kinetics of Protein Crystal Nucleation and the Causes of Its Slowness: Peculiarities of the Protein–Protein Association
by Christo N. Nanev
Crystals 2025, 15(4), 332; https://doi.org/10.3390/cryst15040332 - 31 Mar 2025
Viewed by 99
Abstract
The rate of nucleation of crystals is the subject of extensive research, since it—together with the nucleation time—determines the number of crystals growing; in turn, their number is related to their size. Experimental studies show that, for biomolecular crystals, despite the required unusually [...] Read more.
The rate of nucleation of crystals is the subject of extensive research, since it—together with the nucleation time—determines the number of crystals growing; in turn, their number is related to their size. Experimental studies show that, for biomolecular crystals, despite the required unusually high supersaturations, the nucleation process is distinctly slow. This slowness arises from the inherent peculiarity of the nucleation of such crystals. Therefore, a prerequisite for management of the crystallization process towards the desired outcome is the molecular level understanding of the nucleation mechanism. In this paper, analyzing the mechanisms behind the nucleation process of protein crystals, it is argued that the highly inhomogeneous molecule surface is the main reason for the slow crystal nucleation: only a few small patches on their surface are capable of forming crystalline bonds. Therefore, the partner proteins must not only be brought to encounter one another but must also find each other’s binding site. In turn, this requirement imposes a severe steric restriction on the association of protein molecules, which, however, is alleviated by a rotational-diffusional reorientation. This is why particular attention is paid to this aspect of the protein crystal nucleation process. Full article
(This article belongs to the Special Issue Crystallisation Advances)
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