{"title":"Emerging computational and machine learning methodologies for proton-conducting oxides: materials discovery and fundamental understanding.","authors":"Susumu Fujii, Junji Hyodo, Kazuki Shitara, Akihide Kuwabara, Shusuke Kasamatsu, Yoshihiro Yamazaki","doi":"10.1080/14686996.2024.2416383","DOIUrl":"https://doi.org/10.1080/14686996.2024.2416383","url":null,"abstract":"<p><p>This review presents computational and machine learning methodologies developed during a 5-year research project on proton-conducting oxides. The main goal was to develop methodologies that could assist in materials discovery or provide new insights into complex proton-conducting oxides. Through these methodologies, three new proton-conducting oxides, including both perovskite and non-perovskites, have been discovered. In terms of gaining insights, octahedral tilt/distortions and oxygen affinity are found to play a critical role in determining proton diffusivities and conductivities in doped barium zirconates. Replica exchange Monte Carlo approach has enabled to reveal realistic defect configurations, hydration behavior, and their temperature dependence in oxides. Our approach 'Materials discovery through interpretation', which integrates new insights or tendencies obtained from computations and experiments to sequential explorations of materials, has also identified perovskites that exhibit proton conductivity exceeding 0.01 S/cm and high chemical stability at 300 <math><mi> </mi> <mo>∘</mo></math> C.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2416383"},"PeriodicalIF":7.4,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11575695/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142676788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Data-driven optimization of the <i>in silico</i> design of ionic liquids as interfacial cell culture fluids.","authors":"Jun Nakanishi, Takeshi Ueki, Sae Dieb, Hidenori Noguchi, Shota Yamamoto, Keitaro Sodeyama","doi":"10.1080/14686996.2024.2418287","DOIUrl":"10.1080/14686996.2024.2418287","url":null,"abstract":"<p><p>As an alternative to conventional plastic dishes, the interface between water-immiscible hydrophobic fluids, such as perfluorocarbons and silicones, permits cell adhesion and growth. Thus, it is expected to replace the petroleum-derived products in a sustainable society. However, most hydrophobic fluids are cytotoxic, which limits the range of mechanical and chemical cues exposed to the cells. Using a data-driven approach, this study aimed to identify non-cytotoxic ionic liquids (ILs) as fluid culture platforms to take advantage of their 'designer' nature for broadening the possible physicochemical ranges exposed to cells and their repeated use owing to their high heat stability before their biological applications. The new candidates within the readily synthesized ammonium-type ILs were identified through the active cycle of regression and a limited number of cytotoxicity tests. Structure - cytotoxicity analysis indicated that the presence of multiple long alkyl branches was critical for low cytotoxicity. Particularly, we successfully cultured human mesenchymal stem cells (hMSCs) at the trihexylethylammonium trifluoromethylsulfonylimide interface and repeated their use after solvent extraction and heat sterilization. This study identified non-cytotoxic ILs that fulfill plastics' <b>3 R</b> (<b>R</b>educe, <b>R</b>ecycle, and <b>R</b>eplace) requirements and opens new avenues for hMSC fate manipulation through mechanotransduction.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2418287"},"PeriodicalIF":7.4,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11559030/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142627011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Composition analysis of β-(In <i><sub>x</sub></i> Ga<sub>1-<i>x</i></sub> )<sub>2</sub>O<sub>3</sub> thin films coherently grown on (010) β-Ga<sub>2</sub>O<sub>3</sub> via mist CVD.","authors":"Hiroyuki Nishinaka, Yuki Kajita, Shoma Hosaka, Hiroki Miyake","doi":"10.1080/14686996.2024.2414733","DOIUrl":"10.1080/14686996.2024.2414733","url":null,"abstract":"<p><p>This study investigates the compositional analysis and growth of β-(In <sub><i>x</i></sub> Ga<sub>1-<i>x</i></sub> )<sub>2</sub>O<sub>3</sub> thin films on (010) β-Ga<sub>2</sub>O<sub>3</sub> substrates using mist chemical vapor deposition (CVD), including the effects of the growth temperature. We investigated the correlation between In composition and <i>b</i>-axis length in coherently grown films, vital for developing high-electron-mobility transistors and other devices based on β-(In <sub><i>x</i></sub> Ga<sub>1-<i>x</i></sub> )<sub>2</sub>O<sub>3</sub>. Analytical techniques, including X-ray diffraction (XRD), reciprocal space mapping, and atomic force microscopy, were employed to evaluate crystal structure, strain relaxation, and surface morphology. The study identified a linear relationship between In composition and <i>b</i>-axis length in coherently grown films, facilitating accurate composition determination from XRD peak positions. The films demonstrated high surface flatness with root-mean-square roughness below 0.6 nm, though minor relaxation and granular features emerged at higher In compositions (<i>x</i> = 0.083) at the growth temperature of 750°C. XRD results revealed that lattice relaxation were observed at a growth temperature of 700°C despite low In composition. In contrast, at 800°C, the In composition was higher than at 750°C, and coherent growth was achieved. The surface morphology was the flattest at 750°C. These findings indicate that the growth temperature plays a crucial role in the mist CVD growth of β-(In <sub><i>x</i></sub> Ga<sub>1-<i>x</i></sub> )<sub>2</sub>O<sub>3</sub> thin films. This study offers insights into the relationship between In composition and lattice parameters in coherently grown β-(In <sub><i>x</i></sub> Ga<sub>1-<i>x</i></sub> )<sub>2</sub>O<sub>3</sub> films, as well as the effect of growth conditions, contributing to the advancement of ultra-wide bandgap semiconductor device development.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2414733"},"PeriodicalIF":7.4,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11523248/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142547170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Supra-ceramics: a molecule-driven frontier of inorganic materials.","authors":"Kazuhiko Maeda, Teruki Motohashi, Ryo Ohtani, Kunihisa Sugimoto, Yuta Tsuji, Akihide Kuwabara, Satoshi Horike","doi":"10.1080/14686996.2024.2416384","DOIUrl":"10.1080/14686996.2024.2416384","url":null,"abstract":"<p><p>Discoveries and technological innovations over the past decade are transforming our understanding of the properties of ceramics, such as 'hard', 'brittle', and 'homogeneous'. For example, inorganic crystals containing molecular anions exhibit excellent secondary battery characteristics, and the fusion of inorganic solids and molecules results in innovative catalytic functions and physical properties. Different from the conventional ceramics such as metal oxides that are formed by monatomic cations and anions, unique properties and functions can be expected in molecular-incorporated inorganic solids, due to the asymmetric and dynamic properties brought about by the constituent molecular units. We name the molecular-incorporated inorganic materials that produce innovative properties and functions as supra-ceramics. In this article, we describe various kinds of supra-ceramics from the viewpoint of synthesis, analysis and physical properties/functions for a wide range of applications.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2416384"},"PeriodicalIF":7.4,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11571738/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142668986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chunmei Ma, Shiyao Wang, Chenguang Gao, Junjie Wang
{"title":"Theoretical investigations of two-dimensional intrinsic magnets derived from transition-metal borides M<sub>3</sub>B<sub>4</sub> (M = Cr, Mn, and Fe).","authors":"Chunmei Ma, Shiyao Wang, Chenguang Gao, Junjie Wang","doi":"10.1080/14686996.2024.2404384","DOIUrl":"10.1080/14686996.2024.2404384","url":null,"abstract":"<p><p>Two-dimensional (2D) magnetic materials with high critical temperatures (<i>T</i> <sub><i>C</i></sub> ) and robust magnetic anisotropy energies (MAE) hold significant potential for spintronic applications. However, most of 2D magnetic materials are derived from the van der Waals (vdW) layered bulks, which greatly limits the synthesis of 2D magnetic materials. Here, 2D M<sub>3</sub>B<sub>4</sub> (M = Cr, Mn, and Fe; B = Boron), derived from hexagonal and orthorhombic M<sub>3</sub>AlB<sub>4</sub> phases by selectively etching Al layers, was studied for its structural stability, electronic structure, and magnetic properties. By utilizing <i>ab initio</i> calculations and Monte Carlo simulations, we found that the orthorhombic Cr<sub>3</sub>B<sub>4</sub> shows ferromagnetic (FM) metal and possesses an in-plane magnetic easy axis, while the remaining hexagonal and orthorhombic M<sub>3</sub>B<sub>4</sub> structures exhibit antiferromagnetic (AFM) metals with a magnetic easy axis which is perpendicular to the two-dimensional plane. The critical temperatures of these 2D M<sub>3</sub>B<sub>4</sub> structures are found to be above the 130 K. Notably, the ort-Mn<sub>3</sub>B<sub>4</sub> possesses highest <i>T</i> <sub><i>C</i></sub> (~600 K) and strongest MAE (~220 µeV/atom) among these borides-based 2D magnetic materials. Our findings reveal that the 2D M<sub>3</sub>B<sub>4</sub> compounds exhibit much better resistance to deformation compared to M<sub>2</sub>B<sub>2</sub> MBenes and other 2D magnetic materials. The combination of high critical temperature, robust MAE, and excellent mechanical properties makes 2D Mn<sub>3</sub>B<sub>4</sub> monolayer exhibits a favorable potential for spintronic applications. Our research also sheds light on the magnetic coupling mechanism of 2D M<sub>3</sub>B<sub>4</sub>, providing valuable insights into its fundamental characteristics.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2404384"},"PeriodicalIF":7.4,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11573340/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142668987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Correction.","authors":"","doi":"10.1080/14686996.2024.2408081","DOIUrl":"https://doi.org/10.1080/14686996.2024.2408081","url":null,"abstract":"<p><p>[This corrects the article DOI: 10.1080/14686996.2024.2378684.].</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2408081"},"PeriodicalIF":7.4,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11448319/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142372770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ali E Dabiri, Ravin Narain, Yi-Yang Peng, Wenda Wang, Max Itkins, Ghassan S Kassab
{"title":"Novel temperature responsive polymer based sealant for embolization.","authors":"Ali E Dabiri, Ravin Narain, Yi-Yang Peng, Wenda Wang, Max Itkins, Ghassan S Kassab","doi":"10.1080/14686996.2024.2409059","DOIUrl":"10.1080/14686996.2024.2409059","url":null,"abstract":"<p><p>A sealant has been developed that improves upon current catheter-based treatments in the following ways: 1) Efficient delivery system, 2) No in situ polymerization, 3) No harmful byproducts, and 4) Cost-effective formulation. During the development process, particular attention was given to materials that were tunable, safe, and effective sealant agents. The thermo-responsive properties of poly(N-isopropylacrylamide) (PNIPAM) provides an ideal foundation to develop an optimized solution. Through a combination of model-based and material testing, a hydrogel was developed that balances conformational factors to achieve a customized transition temperature, radiopacity suitable for visualization, mechanical properties suitable for delivery via 3Fr catheter, sufficient cohesion once applied to resist migration under physiological pressures and an improved safety profile. Two applications, embolization of lymphatic leakage and exclusions of the left atrial appendage (LAA), to eliminate LAA dead space to reduce the risk of thromboembolic events, were considered. The material and benchtop results for this product demonstrate the suitability of this new material not only for these applications but also for other potential healthcare applications.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2409059"},"PeriodicalIF":7.4,"publicationDate":"2024-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451279/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142381615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Meng-Qun Feng, Tanju Yildirim, Kosuke Minami, Kota Shiba, Genki Yoshikawa
{"title":"Sensing signal augmentation by flow rate modulation of carrier gas for accurate differentiation of complex odours.","authors":"Meng-Qun Feng, Tanju Yildirim, Kosuke Minami, Kota Shiba, Genki Yoshikawa","doi":"10.1080/14686996.2024.2408212","DOIUrl":"https://doi.org/10.1080/14686996.2024.2408212","url":null,"abstract":"<p><p>For olfactory sensors, clear differentiation of complex odour samples requires diverse information. To obtain such information, hardware modifications, such as introducing additional channels with different physical/chemical properties, are usually needed. In this study, we present a new approach to augmenting the sensing signals of an olfactory sensor by modulating the flow rate of the carrier gas. The headspace vapour of complex odours is measured using a sensing system of nanomechanical sensor (Membrane-type Surface stress Sensor, MSS). The resulting data set is quantitatively evaluated using the Davies-Bouldin index (DBI) of principal component analysis (PCA). The increasing number of sensing signals obtained at different gas flow rates leads to a decrease in the DBI, achieving better cluster separation between different odours. Such gas flow effects can be attributed to several factors, including the sample evaporation and the equilibrium of the gas-liquid and gas-solid interfaces. Proton-transfer-reaction time-of-flight mass spectrometry (PTR-TOF-MS) experiments reveal that the compositions of odour samples vary with the different gas flow rates. It is demonstrated that a simple technique for modulating gas flow rates can significantly improve the differentiation performance of complex odours, providing an additional degree of freedom in olfactory sensing.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2408212"},"PeriodicalIF":7.4,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11486318/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142473762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Effects of the matrix-bounded nanovesicles of high-hydrostatic pressure decellularized tissues on neural regeneration","authors":"Mako Kobayashi, Jun Negishi, Naoki Ishida, Yoshihide Hashimoto, Yoshihiro Sasaki, Kazunari Akiyoshi, Tsuyoshi Kimura, Akio Kishida","doi":"10.1080/14686996.2024.2404380","DOIUrl":"https://doi.org/10.1080/14686996.2024.2404380","url":null,"abstract":"Decellularized tissues have been used as implantable materials for tissue regeneration because of their high biofunctionality. We have reported that high hydrostatic pressured (HHP) decellularized ...","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"87 1","pages":""},"PeriodicalIF":5.5,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142269613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Alberto Portone, Francesco Ganzerli, Tiziana Petrachi, Elisa Resca, Valentina Bergamini, Luca Accorsi, Alberto Ferrari, Simona Sbardelatti, Luigi Rovati, Giorgio Mari, Massimo Dominici, Elena Veronesi
{"title":"Hybrid biofabricated blood vessel for medical devices testing.","authors":"Alberto Portone, Francesco Ganzerli, Tiziana Petrachi, Elisa Resca, Valentina Bergamini, Luca Accorsi, Alberto Ferrari, Simona Sbardelatti, Luigi Rovati, Giorgio Mari, Massimo Dominici, Elena Veronesi","doi":"10.1080/14686996.2024.2404382","DOIUrl":"https://doi.org/10.1080/14686996.2024.2404382","url":null,"abstract":"<p><p>Current <i>in vitro</i> and <i>in vivo</i> tests applied to assess the safety of medical devices retain several limitations, such as an incomplete ability to faithfully recapitulate human features, and to predict the response of human tissues together with non-trivial ethical aspects. We here challenged a new hybrid biofabrication technique that combines bioprinting and Fast Diffusion-induced Gelation strategy to generate a vessel-like structure with the attempt to spatially organize fibroblasts, smooth-muscle cells, and endothelial cells. The introduction of Fast Diffusion-induced Gelation minimizes the endothelial cell mortality during biofabrication and produce a thin endothelial layer with tunable thickness. Cell viability, Von Willebrand factor, and CD31 expression were evaluated on biofabricated tissues, showing how bioprinting and Fast Diffusion-induced Gelation can replicate human vessels architecture and complexity. We then applied biofabricated tissue to study the cytotoxicity of a carbothane catheter under static condition, and to better recapitulate the effect of blood flow, a novel bioreactor named CuBiBox (Customized Biological Box) was developed and introduced in a dynamic modality. Collectively, we propose a novel bioprinted platform for human <i>in vitro</i> biocompatibility testing, predicting the impact of medical devices and their materials on vascular systems, reducing animal experimentation and, ultimately, accelerating time to market.</p>","PeriodicalId":21588,"journal":{"name":"Science and Technology of Advanced Materials","volume":"25 1","pages":"2404382"},"PeriodicalIF":7.4,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11425690/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142353127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}