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Keywords = SN2-displacement

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25 pages, 46031 KB  
Article
Cross-Scale Modeling of CFRP Stacking Sequence in Filament-Wound Composite Pressure Vessels: In-Plane and Inter-Layer Homogenization Analysis
by Ziqi Wang, Ji Shi, Xiaodong Zhao, Hui Li, Huiming Shen, Jianguo Liang and Jun Feng
Materials 2025, 18(19), 4612; https://doi.org/10.3390/ma18194612 - 5 Oct 2025
Viewed by 386
Abstract
Composite pressure vessels have attracted significant attention in recent years owing to their lightweight characteristics and superior mechanical performance. However, analyzing composite layers remains challenging due to complex filament-winding (FW) pattern structures and the associated high computational costs. This study introduces a homogenization [...] Read more.
Composite pressure vessels have attracted significant attention in recent years owing to their lightweight characteristics and superior mechanical performance. However, analyzing composite layers remains challenging due to complex filament-winding (FW) pattern structures and the associated high computational costs. This study introduces a homogenization method to achieve cross-scale modeling of carbon fiber-reinforced plastic (CFRP) layers, accounting for both lay-up sequence and in-plane FW diamond-shaped form. The stacking sequence in an FW Type IV composite pressure vessel is numerically investigated through ply modeling and cross-scale homogenization. The composite tank structure, featuring a polyamide PA66 liner, is designed for a working pressure of 70 MPa and comprises 12 helical winding layers and 17 hoop winding layers. An FW cross-undulation representative volume element (RVE) is developed based on actual in-plane mesostructures, suggesting an equivalent laminate RVE effective elastic modulus. Furthermore, six different lay-up sequences are numerically compared using ply models and fully and partially homogenized models. The structural displacements in both radial and axial directions are validated across all modeling approaches. The partial homogenization method successfully captures the detailed fiber-direction stress distribution in the innermost two hoop or helical layers. By applying the Hashin tensile failure criterion, the burst pressure of the composite tank is evaluated, revealing 7.56% deviation between the partial homogenization model and the ply model. Fatigue life analysis of the Type IV composite pressure vessel is conducted using ABAQUS® coupled with FE-SAFE, incorporating an S-N curve for polyamide PA66. The results indicate that the fatigue cycles of the liner exhibit only 0.28% variation across different stacking sequences, demonstrating that homogenization has a negligible impact on liner lifecycle predictions. The proposed cross-scale modeling framework offers an effective approach for multiscale simulation of FW composite pressure vessels, balancing computational efficiency with accuracy. Full article
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21 pages, 6329 KB  
Review
Degradation Progress of Metallized Silicon Nitride Substrate Under Thermal Cycling Tests by Digital Image Correlation
by Minh Chu Ngo, Hiroyuki Miyazaki, Kiyoshi Hirao, Tatsuki Ohji and Manabu Fukushima
J. Compos. Sci. 2025, 9(10), 536; https://doi.org/10.3390/jcs9100536 - 2 Oct 2025
Viewed by 483
Abstract
Thermal cycling test is one of the reliability tests, which are important for metal-ceramic layered composites (metallized ceramic substrates), a part in power modules. Since thermal cycles are within a large range of temperature, the test has only been performed using a thermal [...] Read more.
Thermal cycling test is one of the reliability tests, which are important for metal-ceramic layered composites (metallized ceramic substrates), a part in power modules. Since thermal cycles are within a large range of temperature, the test has only been performed using a thermal chamber. It limited the understanding of degradation mechanism in metallized ceramics substrates. Among NDE techniques, Digital Image Correlation (DIC) is a simple and effective method, enhanced by modern digital imaging technologies, enabling precise measurements of displacement, strain, deformation, and defects with a simple setup. In this paper, we combined some of our previous work to make a review to present a full analysis of a silicon metallized substrate under thermal cycling test (from beginning to fail) using DIC method. The main content is the application of DIC in evaluating the reliability of metallized silicon nitride (AMB-SN) substrates under thermal cycling with temperatures from −40 °C to 250 °C. Three key aspects of the AMB-SN substrate are presented, including (i) thermal strain characteristics before and after delamination, (ii) warpage and dynamic bending behavior across damage states, and (iii) stress–strain behavior of constituent materials. The review provides insights into degradation progress of the substrate and the role of Cu in substrate failure, and highlights DIC’s potential in ceramic composites, offering a promising approach for improving reliability test simulations and advancing digital transformation in substrate evaluation, ultimately contributing to enhanced durability in high-power applications. Full article
(This article belongs to the Special Issue Characterization and Modeling of Composites, 4th Edition)
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24 pages, 15731 KB  
Article
Study on Axial Fatigue Performance and Life Prediction of High-Strength Bolts at Low Temperatures
by Liang Zhang, Guoqing Wang, Xuanzhe Ji, Shujia Zhang and Honggang Lei
Buildings 2024, 14(9), 2615; https://doi.org/10.3390/buildings14092615 - 23 Aug 2024
Cited by 2 | Viewed by 1949
Abstract
High-strength bolts are widely used in outdoor steel structures such as transmission towers and bridges, where they not only endure cyclic wind loads and vehicle loads but also frequently operate in low-temperature environments. However, there is limited research on the axial fatigue performance [...] Read more.
High-strength bolts are widely used in outdoor steel structures such as transmission towers and bridges, where they not only endure cyclic wind loads and vehicle loads but also frequently operate in low-temperature environments. However, there is limited research on the axial fatigue performance of high-strength bolts, particularly regarding their mechanical behavior at low temperatures. Therefore, this study conducted a series of fatigue tests on high-strength bolts at 20 °C and 0 °C, both with and without pretension. We established S-N curves and fatigue limits for the three scenarios, revealing that pretension significantly enhances the fatigue life of the bolts, with a 10% increase in fatigue limit at 0 °C compared to 20 °C. However, due to the influence of pretension, the external load has a minimal effect on the actual stress experienced by the bolts, resulting in S-N curves for bolts with pretension being very similar to those for bolts without pretension during cyclic loading. Additionally, we obtained the load–displacement curves and corresponding stiffness degradation patterns of the bolts at both temperatures, finding that all bolts exhibited significant stiffness degradation after reaching 0.8 times their fatigue life. The high-strength bolts at 0 °C demonstrated greater stiffness and faster crack propagation rates, with increases of approximately 6% and 8%, respectively. Furthermore, electron microscope scans were used to clarify the fatigue crack initiation and the evolution of fatigue striations at both temperatures. Finally, by combining refined numerical simulations with the local stress–strain method, the effectiveness of the local stress–strain method for evaluating the fatigue life of bolts without pretension was validated. Building on this, we extended the method to bolts at 0 °C and those subjected to pretension, recommending notch sizes of 0.4 mm and 1.1 mm for fatigue life assessment of bolts with pretension at 0 °C and 20 °C, respectively. Full article
(This article belongs to the Section Building Structures)
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30 pages, 3726 KB  
Article
Strain-Dependent Effects on Confinement of Folded Acoustic and Optical Phonons in Short-Period (XC)m/(YC)n with X,Y (≡Si, Ge, Sn) Superlattices
by Devki N. Talwar, Sky Semone and Piotr Becla
Materials 2024, 17(13), 3082; https://doi.org/10.3390/ma17133082 - 23 Jun 2024
Cited by 3 | Viewed by 1388
Abstract
Carbon-based novel low-dimensional XC/YC (with X, Y ≡ Si, Ge, and Sn) heterostructures have recently gained considerable scientific and technological interest in the design of electronic devices for energy transport use in extreme environments. Despite many efforts made to understand the structural, electronic, [...] Read more.
Carbon-based novel low-dimensional XC/YC (with X, Y ≡ Si, Ge, and Sn) heterostructures have recently gained considerable scientific and technological interest in the design of electronic devices for energy transport use in extreme environments. Despite many efforts made to understand the structural, electronic, and vibrational properties of XC and XxY1−xC alloys, no measurements exist for identifying the phonon characteristics of superlattices (SLs) by employing either an infrared and/or Raman scattering spectroscopy. In this work, we report the results of a systematic study to investigate the lattice dynamics of the ideal (XC)m/(YC)n as well as graded (XC)10/(X0.5Y0.5C)/(YC)10/(X0.5Y0.5C) SLs by meticulously including the interfacial layer thickness (≡1–3 monolayers). While the folded acoustic phonons (FAPs) are calculated using a Rytov model, the confined optical modes (COMs) and FAPs are described by adopting a modified linear-chain model. Although the simulations of low-energy dispersions for the FAPs indicated no significant changes by increasing , the results revealed, however, considerable “downward” shifts of high frequency COMs and “upward” shifts for the low energy optical modes. In the framework of a bond polarizability model, the calculated results of Raman scattering spectra for graded SLs are presented as a function of . Special attention is paid to those modes in the middle of the frequency region, which offer strong contributions for enhancing the Raman intensity profiles. These simulated changes are linked to the localization of atomic displacements constrained either by the XC/YC or YC/XC unabrupt interfaces. We strongly feel that this study will encourage spectroscopists to perform Raman scattering measurements to check our theoretical conjectures. Full article
(This article belongs to the Special Issue Advanced Materials in Photoelectrics and Photonics)
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13 pages, 5111 KB  
Article
Ag-MWCNT Composites for Improving the Electrical and Thermal Properties of Electronic Paste
by Yunkai Wang, Danlei Jing, Zikai Xiong, Yongqing Hu, Wei Li, Haotian Wu and Chuan Zuo
Polymers 2024, 16(8), 1173; https://doi.org/10.3390/polym16081173 - 22 Apr 2024
Cited by 5 | Viewed by 2627
Abstract
With the development of microelectronics products with high density and high power, it is urgent to improve the electrical and thermal conductivity of electronic paste to achieve the new requirements of packaging materials. In this work, a new synthesis method of Ag-MWCNTs was [...] Read more.
With the development of microelectronics products with high density and high power, it is urgent to improve the electrical and thermal conductivity of electronic paste to achieve the new requirements of packaging materials. In this work, a new synthesis method of Ag-MWCNTs was designed: Firstly, carboxylated MWCNTs and stannous chloride were used as raw materials to prepare high-loading-rate Sn-MWCNT composite material to ensure the high loading rate of metal on the MWCNT surface. Then, Ag-MWCNT composite material was prepared by the chemical displacement method to solve the problem of the low loading rate of silver nanoparticles on the MWCNT surface. On the basis of this innovation, we analyzed and compared the electrical, thermal, and mechanical properties of Ag-MWCNT composite electronic paste. Compared with the electronic paste without adding Ag-MWCNTs, the resistivity was reduced by 77%, the thermal conductivity was increased by 66%, and the shear strength was increased by 15%. Therefore, the addition of Ag-MWCNTs effectively improves the electrical, thermal, and mechanical properties of the paste, making it a promising and competitive choice for new packaging materials in the future. Full article
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19 pages, 25086 KB  
Article
Biomechanical Fatigue Behavior of a Dental Implant Due to Chewing Forces: A Finite Element Analysis
by Miguel Martinez-Mondragon, Guillermo Urriolagoitia-Sosa, Beatriz Romero-Ángeles, Miguel Angel García-Laguna, Aldo Saul Laguna-Canales, Juan Carlos Pérez-Partida, Jonatan Mireles-Hernández, Francisco Carrasco-Hernández and Guillermo Manuel Urriolagoitia-Calderón
Materials 2024, 17(7), 1669; https://doi.org/10.3390/ma17071669 - 5 Apr 2024
Cited by 9 | Viewed by 3757
Abstract
The use of titanium as a biomaterial for the treatment of dental implants has been successful and has become the most viable and common option. However, in the last three decades, new alternatives have emerged, such as polymers that could replace metallic materials. [...] Read more.
The use of titanium as a biomaterial for the treatment of dental implants has been successful and has become the most viable and common option. However, in the last three decades, new alternatives have emerged, such as polymers that could replace metallic materials. The aim of this research work is to demonstrate the structural effects caused by the fatigue phenomenon and the comparison with polymeric materials that may be biomechanically viable by reducing the stress shielding effect at the bone–implant interface. A numerical simulation was performed using the finite element method. Variables such as Young’s modulus, Poisson’s coefficient, density, yield strength, ultimate strength, and the S-N curve were included. Prior to the simulation, a representative digital model of both a dental implant and the bone was developed. A maximum load of 550 N was applied, and the analysis was considered linear, homogeneous, and isotropic. The results obtained allowed us to observe the mechanical behavior of the dental implant by means of displacements and von Mises forces. They also show the critical areas where the implant tends to fail due to fatigue. Finally, this type of non-destructive analysis proves to be versatile, avoids experimentation on people and/or animals, and reduces costs, and the iteration is unlimited in evaluating various structural parameters (geometry, materials, properties, etc.). Full article
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14 pages, 6669 KB  
Article
Comparison of Bone Evaluation and Metal Artifact between Photon-Counting CT and Five Energy-Integrating-Detector CT under Standardized Conditions Using Cadaveric Forearms
by Takeshi Fukuda, Takenori Yonenaga, Ryo Akao, Tohru Hashimoto, Kazuhiro Maeda, Tomokazu Shoji, Shoichi Shioda, Yu Ishizaka and Hiroya Ojiri
Diagnostics 2024, 14(4), 350; https://doi.org/10.3390/diagnostics14040350 - 6 Feb 2024
Cited by 3 | Viewed by 2298
Abstract
Background: To compare the potential of various bone evaluations by considering photon-counting CT (PCCT) and multiple energy-integrating-detector CT (EIDCT), including three dual-energy CT (DECT) scanners with standardized various parameters in both standard resolution (STD) and ultra-high-resolution (UHR) modes. Methods: Four cadaveric forearms were [...] Read more.
Background: To compare the potential of various bone evaluations by considering photon-counting CT (PCCT) and multiple energy-integrating-detector CT (EIDCT), including three dual-energy CT (DECT) scanners with standardized various parameters in both standard resolution (STD) and ultra-high-resolution (UHR) modes. Methods: Four cadaveric forearms were scanned using PCCT and five EIDCTs, by applying STD and UHR modes. Visibility of bone architecture, image quality, and a non-displaced fracture were subjectively scored against a reference EIDCT image by using a five-point scale. Image noise, signal-to-noise ratio (SNR) and contrast-to-noise ratio (CNR) were also compared. To assess metal artifacts, a forearm with radial plate fixation was scanned by with and without Tin filter (Sn+ and Sn−), and virtual monoenergetic image (VMI) at 120 keV was created. Regarding Sn+ and VMI, images were only obtained from the technically available scanners. Subjective scores and the areas of streak artifacts were compared. Results: PCCT demonstrated significantly lower noise (p < 0.001) and higher bone SNR and CNR (p < 0.001) than all EIDCTs in both resolution modes. However, there was no significant difference between PCCT and EIDCTs in almost all subjective scores, regardless of scan modes, except for image quality where a significant difference was observed, compared to several EIDCTs. Metal artifact analysis revealed PCCT had larger artifact in Sn− and Sn+ (p < 0.001), but fewer in VMIs than three DECTs (p < 0.001 or 0.001). Conclusions: Under standardized conditions, while PCCT had almost no subjective superiority in visualizing bone structures and fracture line when compared to EIDCTs, it outperformed in quantitative analysis related to image quality, especially in lower noise and higher tissue contrast. When using PCCT to assess cases with metal implants, it may be recommended to use VMIs to minimize the possible tendency for artifact to be pronounced. Full article
(This article belongs to the Special Issue Advances in Computed Tomography Imaging for Clinical Diagnosis)
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20 pages, 12495 KB  
Article
Molecular Dynamics Simulation of the Cu3Sn/Cu Interfacial Diffusion Mechanism under Electrothermal Coupling
by Zhiwei He, Xin Lan, Lezhou Li and Yong Cheng
Materials 2023, 16(24), 7507; https://doi.org/10.3390/ma16247507 - 5 Dec 2023
Viewed by 2332
Abstract
With the increasing power density of electronic devices, solder joints are prone to electromigration under high currents, which results in a significant threat to reliability. In this study, the molecular dynamics method is used to study the diffusion mechanism of the Cu3 [...] Read more.
With the increasing power density of electronic devices, solder joints are prone to electromigration under high currents, which results in a significant threat to reliability. In this study, the molecular dynamics method is used to study the diffusion mechanism of the Cu3Sn/Cu interface under the action of electrothermal coupling. The results show that the diffusion activation energy decreases with an increase in electric field intensity, accelerating the diffusion of the Cu3Sn/Cu interface. Furthermore, it is noted that the abrupt change in the vacancy–time curve lags behind that of the mean square displacement curve, which depicts that the responses of the vacancies are driven by the electric field. The vacancy-responsive diffusion mechanism of the Cu3Sn/Cu interface is proposed. The atoms around the interface in the electric field get rid of the shackles of the neighboring atoms easily. The vacancy concentration increases as the atoms leave the equilibrium position, which accelerates the movement of vacancies and enhances the diffusion of the Cu3Sn/Cu interface. Full article
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24 pages, 13766 KB  
Article
Advances in Methodology for Fatigue Assessment of Composite Steel–Concrete Highway Bridges Based on the Vehicle–Bridge Dynamic Interaction and Pavement Deterioration Model
by Ana Célia Soares da Silva, Guilherme Santana Alencar and José Guilherme Santos da Silva
Metals 2023, 13(8), 1343; https://doi.org/10.3390/met13081343 - 27 Jul 2023
Cited by 5 | Viewed by 2513
Abstract
Fatigue cracking is one of the most prominent causes of mechanical failure limiting the service life of existing steel and composite steel–concrete bridges and is among the central concerns of structural and bridge engineers. In this context, the current work presents some recent [...] Read more.
Fatigue cracking is one of the most prominent causes of mechanical failure limiting the service life of existing steel and composite steel–concrete bridges and is among the central concerns of structural and bridge engineers. In this context, the current work presents some recent advancements in an existing methodology for fatigue analysis developed by the authors throughout the years. The methodology is specifically devoted to the fatigue assessment of composite steel–concrete bridges employing the local hot-spot S-N approach and a coupled vehicle–pavement–bridge system considering progressive pavement deterioration with stochastically generated roughness profiles. Two different methodologies were used to solve the dynamic equilibrium equations: the modal superposition method to solve the bridge dynamic equations and a direct integration method to solve the vehicle dynamic equations. From a computational point of view, the present approach is more efficient and detailed than previous versions, as it allows a significant reduction in the analysis time and the use of complex bridge and vehicle finite element models. In this regard, a case study of a highway composite steel–concrete bridge spanning 40 m was selected in order to demonstrate the usefulness of the presented improved methodology by carrying out a fatigue analysis. The results of this investigation (displacements and stresses) are presented, aiming to verify the factors that directly influence the structural response and, consequently, the service life of steel–concrete composite highway bridges. Full article
(This article belongs to the Special Issue Metal Fatigue Failure: Mechanism, Theories and Design)
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12 pages, 1819 KB  
Systematic Review
Sagittal and Vertical Changes of the Maxilla after Surgically Assisted Rapid Palatal Expansion: A Systematic Review and Meta-Analysis
by Jia-Hong Lin, Steven Wang, Usama Al Abdullah, Anh D. Le, Chun-Hsi Chung and Chenshuang Li
J. Clin. Med. 2023, 12(10), 3488; https://doi.org/10.3390/jcm12103488 - 16 May 2023
Cited by 6 | Viewed by 2911
Abstract
Surgically assisted rapid palatal expansion (SARPE) is often performed to correct the transverse deficiency in the maxilla for skeletally mature patients. However, there is little consensus on the sagittal and vertical displacement of the maxilla after SARPE. This systematic review aims to analyze [...] Read more.
Surgically assisted rapid palatal expansion (SARPE) is often performed to correct the transverse deficiency in the maxilla for skeletally mature patients. However, there is little consensus on the sagittal and vertical displacement of the maxilla after SARPE. This systematic review aims to analyze the position changes of the maxilla in the sagittal and vertical dimensions after the completion of SARPE. Registered with PROSPERO (registration number: CRD42022312103), this study complied with the 2020 PRISMA guideline and was conducted on 21 January 2023. Original studies were screened from MEDLINE (PubMed), Elsevier (SCOPUS), and Cochrane, and supplemented by hand-searching. Cephalometric changes of skeletal vertical and sagittal measurements were the focus. A fixed-effects model was applied in R for meta-analysis. After applying inclusion and exclusion criteria, seven articles were included in the final review. Four studies had a high risk of bias, and the other three had a medium risk of bias. Meta-analysis revealed that the SNA angle increased by 0.50° ± 0.08° (95% confidence interval, 0.33° to 0.66°), and the SN–PP angle increased by 0.60° ± 0.09° (95% confidence interval, 0.41° to 0.79°) after SARPE. In summary, the maxilla displayed statistically significant forward and clockwise downward movement after SARPE. However, the amounts were small and might not be clinically significant. Due to the high risk of bias of included studies, our results must be taken cautiously. Future studies are needed to discern the effects of direction and angulation of the osteotomies of SARPE on the displacement of the maxilla. Full article
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28 pages, 5349 KB  
Article
Liposome Formulations for the Strategic Delivery of PARP1 Inhibitors: Development and Optimization
by Carlota J. F. Conceição, Elin Moe, Paulo A. Ribeiro and Maria Raposo
Nanomaterials 2023, 13(10), 1613; https://doi.org/10.3390/nano13101613 - 11 May 2023
Cited by 6 | Viewed by 3472
Abstract
The development of a lipid nano-delivery system was attempted for three specific poly (ADP-ribose) polymerase 1 (PARP1) inhibitors: Veliparib, Rucaparib, and Niraparib. Simple lipid and dual lipid formulations with 1,2-dipalmitoyl-sn-glycero-3-phospho-rac-(1′-glycerol) sodium salt (DPPG) and 1,2-dipalmitoyl-sn-glycero-3-phosphocoline (DPPC) were developed and tested following the thin-film [...] Read more.
The development of a lipid nano-delivery system was attempted for three specific poly (ADP-ribose) polymerase 1 (PARP1) inhibitors: Veliparib, Rucaparib, and Niraparib. Simple lipid and dual lipid formulations with 1,2-dipalmitoyl-sn-glycero-3-phospho-rac-(1′-glycerol) sodium salt (DPPG) and 1,2-dipalmitoyl-sn-glycero-3-phosphocoline (DPPC) were developed and tested following the thin-film method. DPPG-encapsulating inhibitors presented the best fit in terms of encapsulation efficiency (>40%, translates into concentrations as high as 100 µM), zeta potential values (below −30 mV), and population distribution (single population profile). The particle size of the main population of interest was ~130 nm in diameter. Kinetic release studies showed that DPPG-encapsulating PARP1 inhibitors present slower drug release rates than liposome control samples, and complex drug release mechanisms were identified. DPPG + Veliparib/Niraparib presented a combination of diffusion-controlled and non-Fickian diffusion, while anomalous and super case II transport was verified for DPPG + Rucaparib. Spectroscopic analysis revealed that PARP1 inhibitors interact with the DPPG lipid membrane, promoting membrane water displacement from hydration centers. A preferential membrane interaction with lipid carbonyl groups was observed through hydrogen bonding, where the inhibitors’ protonated amine groups may be the major players in the PARP1 inhibitor encapsulation mode. Full article
(This article belongs to the Special Issue Application of Lipid Nanoparticles in Drug and Gene Delivery)
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16 pages, 3757 KB  
Article
Origin of Elevated S-Glutathionylated GAPDH in Chronic Neurodegenerative Diseases
by Paul A. Hyslop, Leonard N. Boggs and Michael O. Chaney
Int. J. Mol. Sci. 2023, 24(6), 5529; https://doi.org/10.3390/ijms24065529 - 14 Mar 2023
Cited by 6 | Viewed by 2332
Abstract
H2O2-oxidized glyceraldehyde-3-phosphate dehydrogenase (GAPDH) catalytic cysteine residues (Cc(SH) undergo rapid S-glutathionylation. Restoration of the enzyme activity is accomplished by thiol/disulfide SN2 displacement (directly or enzymatically) forming glutathione disulfide (G(SS)G) and active enzyme, a process that [...] Read more.
H2O2-oxidized glyceraldehyde-3-phosphate dehydrogenase (GAPDH) catalytic cysteine residues (Cc(SH) undergo rapid S-glutathionylation. Restoration of the enzyme activity is accomplished by thiol/disulfide SN2 displacement (directly or enzymatically) forming glutathione disulfide (G(SS)G) and active enzyme, a process that should be facile as Cc(SH) reside on the subunit surface. As S-glutathionylated GAPDH accumulates following ischemic and/or oxidative stress, in vitro/silico approaches have been employed to address this paradox. Cc(SH) residues were selectively oxidized and S-glutathionylated. Kinetics of GAPDH dehydrogenase recovery demonstrated that glutathione is an ineffective reactivator of S-glutathionylated GAPDH compared to dithiothreitol. Molecular dynamic simulations (MDS) demonstrated strong binding interactions between local residues and S-glutathione. A second glutathione was accommodated for thiol/disulfide exchange forming a tightly bound glutathione disulfide G(SS)G. The proximal sulfur centers of G(SS)G and Cc(SH) remained within covalent bonding distance for thiol/disulfide exchange resonance. Both these factors predict inhibition of dissociation of G(SS)G, which was verified by biochemical analysis. MDS also revealed that both S-glutathionylation and bound G(SS)G significantly perturbed subunit secondary structure particularly within the S-loop, region which interacts with other cellular proteins and mediates NAD(P)+ binding specificity. Our data provides a molecular rationale for how oxidative stress elevates S-glutathionylated GAPDH in neurodegenerative diseases and implicates novel targets for therapeutic intervention. Full article
(This article belongs to the Special Issue Neurodegenerative Disease: From Molecular Basis to Therapy)
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21 pages, 7431 KB  
Article
Mechanochemical Synthesis of Sustainable Ternary and Quaternary Nanostructured Cu2SnS3, Cu2ZnSnS4, and Cu2ZnSnSe4 Chalcogenides for Thermoelectric Applications
by Himanshu Nautiyal, Ketan Lohani, Binayak Mukherjee, Eleonora Isotta, Marcelo Augusto Malagutti, Narges Ataollahi, Ilaria Pallecchi, Marina Putti, Scott T. Misture, Luca Rebuffi and Paolo Scardi
Nanomaterials 2023, 13(2), 366; https://doi.org/10.3390/nano13020366 - 16 Jan 2023
Cited by 23 | Viewed by 5669
Abstract
Copper-based chalcogenides have emerged as promising thermoelectric materials due to their high thermoelectric performance, tunable transport properties, earth abundance and low toxicity. We have presented an overview of experimental results and first-principal calculations investigating the thermoelectric properties of various polymorphs of Cu2 [...] Read more.
Copper-based chalcogenides have emerged as promising thermoelectric materials due to their high thermoelectric performance, tunable transport properties, earth abundance and low toxicity. We have presented an overview of experimental results and first-principal calculations investigating the thermoelectric properties of various polymorphs of Cu2SnS3 (CTS), Cu2ZnSnS4 (CZTS), and Cu2ZnSnSe4 (CZTSe) synthesized by high-energy reactive mechanical alloying (ball milling). Of particular interest are the disordered polymorphs of these materials, which exhibit phonon-glass–electron-crystal behavior—a decoupling of electron and phonon transport properties. The interplay of cationic disorder and nanostructuring leads to ultra-low thermal conductivities while enhancing electronic transport. These beneficial transport properties are the consequence of a plethora of features, including trap states, anharmonicity, rattling, and conductive surface states, both topologically trivial and non-trivial. Based on experimental results and computational methods, this report aims to elucidate the details of the electronic and lattice transport properties, thereby confirming that the higher thermoelectric (TE) performance of disordered polymorphs is essentially due to their complex crystallographic structures. In addition, we have presented synchrotron X-ray diffraction (SR-XRD) measurements and ab initio molecular dynamics (AIMD) simulations of the root-mean-square displacement (RMSD) in these materials, confirming anharmonicity and bond inhomogeneity for disordered polymorphs. Full article
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17 pages, 7775 KB  
Article
Experiments and Crystal Plasticity Finite Element Simulations of Texture Development during Cold Rolling in a Ti-15V-3Cr-3Sn-3Al Alloy
by Diksha Mahadule, Murat Demiral, Hasan Mulki and Rajesh K. Khatirkar
Crystals 2023, 13(1), 137; https://doi.org/10.3390/cryst13010137 - 12 Jan 2023
Cited by 8 | Viewed by 3377
Abstract
The effect of deformation on the evolution of crystallographic texture in a Ti-15V-3Cr-3Sn-3Al (Ti-15333) alloy after unidirectional cold rolling was studied experimentally and numerically in the present investigation. An optical microscope (OM) and scanning electron microscope (SEM) were used to study the microstructures, [...] Read more.
The effect of deformation on the evolution of crystallographic texture in a Ti-15V-3Cr-3Sn-3Al (Ti-15333) alloy after unidirectional cold rolling was studied experimentally and numerically in the present investigation. An optical microscope (OM) and scanning electron microscope (SEM) were used to study the microstructures, while the crystallographic texture after cold rolling was studied with X-ray diffraction. The rolling process (deformation) was simulated with PRISMS-plasticity, open-source crystal plasticity software. Micro-indentations were performed on the initial solution-annealed sample with an equiaxed grain structure. The experimentally obtained load–displacement curve for a particular grain (orientation-φ1, Φ, φ2 = 325.2°, 18.0°, 66.2° (Bunge notation)) was compared with the crystal plasticity finite element method (FEM)-simulated load–displacement curve to obtain the calibration parameters. The obtained parameters, along with the experimental stress–strain curve, were used to recalibrate the PRISMS-plasticity software for the rolling simulations of the Ti-15333 alloy. It was observed that the γ-(normal direction, ND//<111>) and α-(rolling direction, RD//<110>) fibers strengthened with cold rolling, experimentally as well as numerically. The simulated orientation distribution functions (ODFs) matched reasonably well with those obtained from the experiments. The average values of von Mises stress and von Mises strain increased with an increase in deformation. Full article
(This article belongs to the Special Issue Feature Papers in Crystalline Metals and Alloys in 2022–2023)
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12 pages, 4473 KB  
Article
Structural Evolution from Neutron Powder Diffraction of Nanostructured SnTe Obtained by Arc Melting
by Javier Gainza, Federico Serrano-Sánchez, João E. F. S. Rodrigues, Oscar J. Dura, Brenda Fragoso, Mateus M. Ferrer, Norbert M. Nemes, José L. Martínez, María T. Fernández-Díaz and José A. Alonso
Crystals 2023, 13(1), 49; https://doi.org/10.3390/cryst13010049 - 27 Dec 2022
Viewed by 2162
Abstract
Among chalcogenide thermoelectric materials, SnTe is an excellent candidate for intermediate temperature applications, in replacement of toxic PbTe. We have prepared pure polycrystalline SnTe by arc melting, and investigated the structural evolution by temperature-dependent neutron powder diffraction (NPD) from room temperature up to [...] Read more.
Among chalcogenide thermoelectric materials, SnTe is an excellent candidate for intermediate temperature applications, in replacement of toxic PbTe. We have prepared pure polycrystalline SnTe by arc melting, and investigated the structural evolution by temperature-dependent neutron powder diffraction (NPD) from room temperature up to 973 K. In this temperature range, the sample is cubic (space group Fm-3m) and shows considerably larger displacement parameters for Te than for Sn. The structural analysis allowed the determination of the Debye model parameters and provided information on the Sn–Te chemical bonds. SEM images show a conspicuous nanostructuration in layers below 30 nm thick, which contributes to the reduction of the thermal conductivity down to 2.5 W/m·K at 800 K. The SPS treatment seems to reduce the number of Sn vacancies, thus diminishing the carrier density and increasing the Seebeck coefficient, which reaches 60 μV K−1 at 700 K, as well as the weighted mobility, almost doubled compared with that of the as-grown sample. Full article
(This article belongs to the Special Issue Nanostructured Thermoelectric Materials)
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