jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yanru Yin | Бо Лю | Dong Yan | Jian Li | Lichao Jia
Source: SusMat (article, 2024-08-27)
Field: Materials Science — Materials Chemistry

Balancing intrinsic properties of cathode materials allows high performance for protonic ceramic fuel cells Abstract The cathode performance significantly impacts the overall performance of protonic ceramic fuel cells (PCFCs). Many properties of the material, such as oxygen vacancies, protonation, charge carrier transport abilities, and surface oxygen reduction reaction activity, can affect cathode performance. However, which parameter has more weight is still being debated. In this work, we use Ba 0.5 Sr 0.5 Zr 0.25 Fe 0.65 X 0.1 O 3 as a case study (X = Zn, Cu, Mn, Ni, and Co). First‐principle calculations and experimental research are used to study and compare the critical parameters that determine cathode performance. It is discovered that no dopant can improve all the properties of the material. Balancing distinct intrinsic properties is a viable and rational approach. The more balanced, the better performance. When compared to other dopants, nickel dopant is shown to be the most effective in the Ba 0.5 Sr 0.5 Zr 0.25 Fe 0.65 X 0.1 O 3 material system, allowing a high fuel cell performances of 1862, 1450, and 1085 mW cm −2 at 700°C, 650°C, and 600°C, with a low polarization resistance of 0.041 Ω cm 2 at 700°C, which is higher than the majority of cobalt‐free cathodes for PCFCs. The current study not only presents a promising cathode candidate, but more importantly, also an effective and fundamental methodology to design cathodes for PCFCs. Ceramic ; Cathode ; Materials science ; Fuel cells ; Chemical engineering ; Optoelectronics ; Composite material ; Chemistry ; Physical chemistry ; Engineering Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Electronic and Structural Properties of Oxides
Authors: Hui Jing Hong | Ali A. Shati | Mohammad Y. Alfaifi | Serag Eldin I. Elbehairi | Sreenivasan Sasidharan
Source: Journal of Advanced Research (review, 2024-02-05)
Field: Materials Science — Materials Chemistry

The future of plant based green carbon dots as cancer Nanomedicine: From current progress to future Perspectives and beyond The versatility of CDs was rooted in their various synthesis approaches and sustainable strategies, enabling their adaptability for diverse therapeutic uses. In vitro studies had showcased CDs' selective cytotoxicity against cancer cells while sparing healthy counterparts, forming the basis for targeted therapeutic potential. This selectivity had been attributed to the reactive oxygen species (ROS) generation, which opened avenues for targeted interventions. The role of CDs in combination therapies, synergizing with chemotherapy, radiotherapy, and targeted approaches was then investigated to heighten their anticancer efficacy. Notably, in vivo studies highlight CDs' remarkable biocompatibility and minimal side effects, endorsing their translational promise. Integration with conventional cancer treatments such as chemotherapy, radiotherapy, and immunotherapy amplified the versatility and effectiveness of CDs. The exploration of CDs' applications in photo-induced treatments further solidified their significance, positioning them as photosensitizers (PS) in photodynamic therapy (PDT) and photothermal agents (PA) in photothermal therapy (PTT). In PDT, CDs triggered the generation of ROS upon light exposure, facilitating cancer cell elimination, while in PTT, they induced localized hyperthermia within cancer cells, enhancing therapeutic outcomes. In vitro and in vivo investigations validated CDs' efficacy in PDT and PTT, affirming their potential for integration into combination therapies. Looking ahead, the future of CDs in anticancer treatment encompasses bioavailability, biocompatibility, synergistic treatments, tumor targeting, artificial intelligence (AI) and robotics integration, personalized medicine, and clinical translation. This transformative odyssey of CDs as future anticancer agents is poised to redefine the paradigm of cancer treatment strategies. Photothermal therapy ; Nanomedicine ; Photodynamic therapy ; Nanotechnology ; Biocompatibility ; In vivo ; Cancer cell ; Cancer ; Cancer research ; Radiation therapy ; Cancer therapy ; Materials science ; Medicine ; Chemistry ; Biotechnology ; Biology ; Internal medicine ; Nanoparticle Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Graphene and Nanomaterials Applications
Authors: Matteo Rinaldi | Matous Mrovec | Anton Bochkarev | Yury Lysogorskiy | Ralf Drautz
Source: npj Computational Materials (article, 2024-01-11)
Field: Materials Science — Materials Chemistry

Non-collinear magnetic atomic cluster expansion for iron Abstract The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic positions and chemical species, but can be generalized to vectorial or tensorial properties and to incorporate further degrees of freedom (DOF). This is crucial for magnetic materials with potential energy surfaces that depend on atomic positions and atomic magnetic moments simultaneously. In this work, we employ the ACE formalism to develop a non-collinear magnetic ACE parametrization for the prototypical magnetic element Fe. The model is trained on a broad range of collinear and non-collinear magnetic structures calculated using spin density functional theory. We demonstrate that the non-collinear magnetic ACE is able to reproduce not only ground state properties of various magnetic phases of Fe but also the magnetic and lattice excitations that are essential for a correct description of finite temperature behavior and properties of crystal defects. Formalism (music) ; Magnetic moment ; Cluster expansion ; Physics ; Condensed matter physics ; Parametrization (atmospheric modeling) ; Cluster (spacecraft) ; Paramagnetism ; Atomic physics ; Quantum mechanics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advanced Chemical Physics Studies
Authors: Yusuf Shaidu | Franco Pellegrini | Emine Küçükbenli | Ruggero Lot | Stefano de Gironcoli
Source: npj Computational Materials (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients Abstract We present a new approach to construct machine-learned interatomic potentials including long-range electrostatic interactions based on a charge equilibration scheme. This new approach can accurately describe the potential energy surface of systems with ionic and covalent interactions as well as systems with multiple charge states. Moreover, it can either be regressed against known atomic charge decompositions or trained without charge targets, without compromising the accuracy of energy and forces. We benchmark our approach against other state-of-the-art models and prove it to have equivalent performances on a set of simple reference systems while being less computationally expensive. Finally, we demonstrate the accuracy of our approach on complex systems: solid and liquid state sodium chloride. We attain accuracy in energy and forces better than the model based on local descriptors and show that our electrostatic approach can capture the density functional theory tail of the potential energy surface of the isolated Na-Cl dimer, which the local descriptor-based model fails to describe. Electrostatics ; Range (aeronautics) ; Charge (physics) ; Artificial neural network ; Physics ; Statistical physics ; Computer science ; Materials science ; Artificial intelligence ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Memory and Neural Computing
Authors: Connor A. Schmidt | Éric Tambutté | Alexander A. Venn | Zhaoyong Zou | Cristina Castillo Alvarez | Laurent Devriendt | Hans A. Bechtel | Cayla A. Stifler | Samantha Anglemyer | Carolyn P. Breit | Connor L. Foust | Andrii Hopanchuk | Connor N. Klaus | I. Köhler | Isabelle M. LeCloux | Jaiden Mezera | Madeline R. Patton | Annie Purisch | Virginia Quach | Jaden S. Sengkhammee | Tarak Sristy | Shreya Vattem | Evan J. Walch | Marie Albéric | Yael Politi | Peter Fratzl | Sylvie Tambutté | Pupa U.P.A. Gilbert
Source: Nature Communications (article, 2024-02-28)
Field: Materials Science — Biomaterials

Myriad Mapping of nanoscale minerals reveals calcium carbonate hemihydrate in forming nacre and coral biominerals Calcium carbonate (CaCO<sub>3</sub>) is abundant on Earth, is a major component of marine biominerals and thus of sedimentary and metamorphic rocks and it plays a major role in the global carbon cycle by storing atmospheric CO<sub>2</sub> into solid biominerals. Six crystalline polymorphs of CaCO<sub>3</sub> are known-3 anhydrous: calcite, aragonite, vaterite, and 3 hydrated: ikaite (CaCO<sub>3</sub>·6H<sub>2</sub>O), monohydrocalcite (CaCO<sub>3</sub>·1H<sub>2</sub>O, MHC), and calcium carbonate hemihydrate (CaCO<sub>3</sub>·½H<sub>2</sub>O, CCHH). CCHH was recently discovered and characterized, but exclusively as a synthetic material, not as a naturally occurring mineral. Here, analyzing 200 million spectra with Myriad Mapping (MM) of nanoscale mineral phases, we find CCHH and MHC, along with amorphous precursors, on freshly deposited coral skeleton and nacre surfaces, but not on sea urchin spines. Thus, biomineralization pathways are more complex and diverse than previously understood, opening new questions on isotopes and climate. Crystalline precursors are more accessible than amorphous ones to other spectroscopies and diffraction, in natural and bio-inspired materials. Biomineralization ; Calcite ; Aragonite ; Calcium carbonate ; Vaterite ; Amorphous calcium carbonate ; Mineral ; Carbonate ; Nanoscopic scale ; Amorphous solid ; Mineralogy ; Carbonate minerals ; Chemistry ; Chemical engineering ; Materials science ; Nanotechnology ; Crystallography Calcium Carbonate Crystallization and Inhibition ; Paleontology and Stratigraphy of Fossils ; Cephalopods and Marine Biology
Authors: Zhou Zhou | Yiheng Zhang | Yingxin Xie | Tian Huang | Zile Li | Peng Chen | Yanqing Lu | Shaohua Yu | Shuang Zhang | Guoxing Zheng
Source: Light Science & Applications (article, 2024-09-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electrically tunable planar liquid-crystal singlets for simultaneous spectrometry and imaging Conventional hyperspectral cameras cascade lenses and spectrometers to acquire the spectral datacube, which forms the fundamental framework for hyperspectral imaging. However, this cascading framework involves tradeoffs among spectral and imaging performances when the system is driven toward miniaturization. Here, we propose a spectral singlet lens that unifies optical imaging and computational spectrometry functions, enabling the creation of minimalist, miniaturized and high-performance hyperspectral cameras. As a paradigm, we capitalize on planar liquid crystal optics to implement the proposed framework, with each liquid-crystal unit cell acting as both phase modulator and electrically tunable spectral filter. Experiments with various targets show that the resulting millimeter-scale hyperspectral camera exhibits both high spectral fidelity ( > 95%) and high spatial resolutions ( ~1.7 times the diffraction limit). The proposed "two-in-one" framework can resolve the conflicts between spectral and imaging resolutions, which paves a practical pathway for advancing hyperspectral imaging systems toward miniaturization and portable applications. Hyperspectral imaging ; Spectral imaging ; Miniaturization ; Full spectral imaging ; Imaging spectrometer ; Multispectral image ; Spectral resolution ; Optics ; Liquid crystal tunable filter ; Computer science ; Lens (geology) ; Planar ; Spectrometer ; Materials science ; Physics ; Liquid crystal ; Artificial intelligence ; Nanotechnology ; Spectral line ; Computer graphics (images) Metamaterials and Metasurfaces Applications ; Liquid Crystal Research Advancements ; Photonic Crystals and Applications
Authors: Heri Septya Kusuma | Atna Sabita | Najla Anira Putri | Nadhira Azliza | Nafisa Illiyanasafa | Handoko Darmokoesoemo | Andrew Nosakhare Amenaghawon | Tonni Agustiono Kurniawan
Source: Food Chemistry Molecular Sciences (article, 2024-10-10)
Field: Materials Science — Biomaterials

Waste to wealth: Polyhydroxyalkanoates (PHA) production from food waste for a sustainable packaging paradigm The growing demand for sustainable food packaging and the increasing concerns regarding environmental pollution have driven interest in biodegradable materials. This paper presents an in-depth review of the production of Polyhydroxyalkanoates (PHA), a biodegradable polymer, from food waste. PHA-based bioplastics, particularly when derived from low-cost carbon sources such as volatile fatty acids (VFAs) and waste oils, offer a promising solution for reducing plastic waste and enhancing food packaging sustainability. Through optimization of microbial fermentation processes, PHA production can achieve significant efficiency improvements, with yields reaching up to 87 % PHA content under ideal conditions. This review highlights the technical advancements in using PHA for food packaging, emphasizing its biodegradability, biocompatibility, and potential to serve as a biodegradable alternative to petroleum-based plastics. However, challenges such as high production costs, mechanical limitations, and the need for scalability remain barriers to industrial adoption. The future of PHA in food packaging hinges on overcoming these challenges through further research and innovation in production techniques, material properties, and cost reduction strategies, along with necessary legislative support to promote widespread use. Polyhydroxyalkanoates ; Food waste ; Production (economics) ; Business ; Food packaging ; Waste management ; Engineering ; Food science ; Economics ; Chemistry ; Biology biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Abhrojyoti Mazumder | Kang Li | Zhongyu Liu | Yitong Wang | Yong Pei | Linda A. Peteanu | Rongchao Jin
Source: ACS Nano (article, 2024-08-02)
Field: Materials Science — Materials Chemistry

Isomeric Effects of Au<sub>28</sub>(S-<i>c</i>-C<sub>6</sub>H<sub>11</sub>)<sub>20</sub> Nanoclusters on Photoluminescence: Roles of Electron-Vibration Coupling and Higher Triplet State The exploration of near-infrared photoluminescence (PL) from atomically precise nanoclusters is currently a prominent area of interest owing to its importance in both fundamental research and diverse applications. In this work, we investigate the near-infrared (NIR) photoluminescence mechanisms of two structural isomers of atomically precise gold nanoclusters of 28 atoms protected by cyclohexanethiolate (CHT) ligands, i.e., Au<sub>28i</sub>(CHT)<sub>20</sub> and Au<sub>28ii</sub>(CHT)<sub>20</sub>. Based on their structures, analysis of <sup>3</sup>O<sub>2</sub> (triplet oxygen) quenching of the nanocluster triplet states, temperature-dependent photophysical studies, and theoretical calculations, we have elucidated the intricate processes governing the photoluminescence of these isomeric nanoclusters. For Au<sub>28i</sub>(CHT)<sub>20</sub>, its emission characteristics are identified as phosphorescence plus thermally activated delayed fluorescence (TADF) with a PL quantum yield (PLQY) of 0.3% in dichloromethane under ambient conditions. In contrast, the Au<sub>28ii</sub>(CHT)<sub>20</sub> isomer exhibits exclusive phosphorescence with a PLQY of 3.7% in dichloromethane under ambient conditions. Theoretical simulations reveal a larger singlet (S<sub>1</sub>)-triplet (T<sub>1</sub>) gap in Au<sub>28ii</sub> than that in Au<sub>28i</sub>, and the higher T<sub>2</sub> state plays a critical role in both isomers' photophysical processes. The insights derived from this investigation not only contribute to a more profound comprehension of the fundamental principles underlying the photoluminescence of atomically precise gold nanoclusters but also provide avenues for tailoring their optical properties for diverse applications. Nanoclusters ; Photoluminescence ; Materials science ; Coupling (piping) ; Infrared ; Electron ; Nanotechnology ; Infrared spectroscopy ; Chemical physics ; Crystallography ; Optoelectronics ; Physics ; Chemistry ; Optics Nanocluster Synthesis and Applications
Authors: Xiao Qi | YuLong Xie | Jingyang Niu | Junwei Zhao | Ya‐Min Li | Wei‐Hui Fang | Jian Zhang
Source: Angewandte Chemie International Edition (review, 2024-10-24)
Field: Materials Science — Materials Chemistry

Application of Hard and Soft Acid‐base Theory to Construct Heterometallic Materials with Metal‐oxo Clusters Heterometallic cluster-based materials offer the potential to incorporate multiple functionalities, leveraging the aggregation effects of clusters and translating this heterogeneity and complexity into unexpected properties that are more than just the sum of their components. However, the rational construction of heterometallic cluster-based materials remains challenging due to the complexity of metal cation coordination and structural unpredictability. This minireview provides insights into a general synthetic strategy based on Hard and Soft Acids and Bases (HSAB) theory, summarizing its advantages in the designed synthesis of discrete heterometallic clusters (intracluster assembly) and infinite heterometallic cluster-based materials (intercluster assembly). Furthermore, it emphasizes the potential to exploit the intrinsic properties of mixed components to achieve breakthroughs across a broad range of applications. The insights from this review are expected to drive the progress of heterometallic cluster-based materials in a controllable and predictable manner. HSAB theory ; Cluster (spacecraft) ; Construct (python library) ; Computer science ; Nanotechnology ; Exploit ; Materials science ; Chemistry ; Computational chemistry Nanocluster Synthesis and Applications ; Polyoxometalates: Synthesis and Applications ; Inorganic Chemistry and Materials
Authors: Vishal Ahuja | Pankaj Kumar Singh | Chandan Mahata | Jong-Min Jeon | Gopalakrishnan Kumar | Yung-Hun Yang | Shashi Kant Bhatia
Source: Microbial Cell Factories (review, 2024-07-01)
Field: Materials Science — Biomaterials

A review on microbes mediated resource recovery and bioplastic (polyhydroxyalkanoates) production from wastewater Organic carbon and nitrogen present in wastewater offer a promising, cost-effective source for producing bioplastic. Previous attempts have focused on enhancing productivity through optimizing culture systems and growth conditions. However, despite technological progress, significant challenges persist, such as low productivity, intricate downstream processing, scalability issues, and the properties of resulting PHA. Bioplastic ; Polyhydroxyalkanoates ; Wastewater ; Biomass (ecology) ; Waste management ; Biochemical engineering ; Raw material ; Environmental science ; Productivity ; Resource recovery ; Pulp and paper industry ; Environmental engineering ; Ecology ; Engineering ; Biology ; Economics biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Graphene and Nanomaterials Applications
Authors: Fuchu He | Ruedi Aebersold | Mark S. Baker | Xiu‐Wu Bian | Xiaochen Bo | Daniel W. Chan | Cheng Chang | Luonan Chen | Xiangmei Chen | Yu‐Ju Chen | Heping Cheng | Ben C. Collins | Fernando J. Corrales | Jüergen Cox | E Weinan | Jennifer E. Van Eyk | Jia Fan | Pouya Faridi | Daniel Figeys | George F. Gao | Wen Gao | Zu‐Hua Gao | Keisuke Goda | Wilson Wen Bin Goh | Dongfeng Gu | Changjiang Guo | Tiannan Guo | Yuezhong He | Albert J. R. Heck | Henning Hermjakob | Tony Hunter | N. Gopalakrishna Iyer | Ying Jiang | Connie R. Jiménez | Lokesh Joshi | Neil L. Kelleher | Ming Li | Yang Li | Qingsong Lin | Cui Hua Liu | Fan Liu | Guang‐Hui Liu | Yansheng Liu | Zhihua Liu | Teck Yew Low | Ben Lü | Matthias Mann | Anming Meng | Robert L. Moritz | Edouard C. Nice | Guang Ning | Gilbert S. Omenn | Christopher M. Overall | Giuseppe Palmisano | Yaojin Peng | Charles Pineau | Terence Chuen Wai Poon | Anthony W. Purcell | Jie Qiao | Roger R. Reddel | Phillip J. Robinson | Paola Roncada | Chris Sander | Jiahao Sha | Erwei Song | Sanjeeva Srivastava | Aihua Sun | Siu Kwan Sze | Chao Tang | Liujun Tang | Ruijun Tian | Juan Antonio Vizcaíno | Chanjuan Wang | Chen Wang | Xiaowen Wang | Xinxing Wang | Yan Wang | Tobias Weiß | Mathias Wilhelm | Robert Winkler | Bernd Wollscheid | Limsoon Wong | Linhai Xie | Wei Xie | Tao Xu | Tianhao Xu | Liying Yan | Jing Yang | Xiao Yang | John R. Yates | Tao Yun | Qiwei Zhai | Bing Zhang | Hui Zhang | Lihua Zhang | Lingqiang Zhang | Pingwen Zhang | Yukui Zhang | Yu Zi Zheng | Qing Zhong
Source: Nature (review, 2024-12-11)
Field: Chemistry — Spectroscopy

π-HuB: the proteomic navigator of the human body Context (archaeology) ; Data science ; Human proteome project ; Computer science ; Human body ; Government (linguistics) ; Systems biology ; Human health ; Multidisciplinary approach ; Computational biology ; Proteomics ; Biology ; Artificial intelligence ; Political science ; Medicine Advanced Proteomics Techniques and Applications ; Genomics and Phylogenetic Studies ; Machine Learning in Bioinformatics
Authors: Mohamed Taha Yassin | Fatimah Al-Otibi | Sarah A. Al-Sahli | Mohammad S. El‐Wetidy | Sara Mohamed
Source: Cancers (review, 2024-12-19)
Field: Materials Science — Biomaterials

Metal Oxide Nanoparticles as Efficient Nanocarriers for Targeted Cancer Therapy: Addressing Chemotherapy-Induced Disabilities Cancer remains a predominant global health concern, necessitating effective treatment options. Conventional cancer therapies, particularly chemotherapy, often face constraints such as low selectivity, insufficient solubility, and multidrug resistance (MDR), which diminish effectiveness and exacerbate negative effects. Metal oxide nanoparticles (MONPs), such as iron oxide, zinc oxide, and copper oxide, offer a promising solution by enhancing targeted drug delivery, reducing systemic toxicity, and mitigating chemotherapy-induced disabilities like neurotoxicity and cardiotoxicity. Nanocarriers conjugated with drugs can improve drug delivery within the body and enhance their circulation in the bloodstream. Recent advancements in MONP synthesis and functionalization have further improved their stability and drug-loading capacity, making them a valuable tool in cancer treatment. MONPs have distinctive physicochemical characteristics, enabling better imaging, drug encapsulation, and targeted medication delivery to cancerous cells. These nanocarriers enhance treatment effectiveness through focused and controlled drug release, reducing off-target effects and addressing drug resistance. This review aims to explore the potential of MONPs as efficient nanocarriers for anticancer drugs, addressing limitations of traditional chemotherapy such as poor specificity, systemic toxicity, and drug resistance. Additionally, the review discusses recent advancements in MONP synthesis and functionalization, which enhance their stability, drug-loading capacity, and compatibility. Nanocarriers ; Cardiotoxicity ; Drug ; Drug delivery ; Targeted drug delivery ; Pharmacology ; Drug resistance ; Medicine ; Doxorubicin ; Nanotechnology ; Chemotherapy ; Materials science ; Internal medicine Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoplatforms for cancer theranostics