jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Weibin Zhang | Jie Guo | Xiankui Lv | Fuchun Zhang
Source: The Journal of Physical Chemistry Letters (article, 2024-05-14)
Field: Materials Science — Materials Chemistry

Combined Machine Learning and High-Throughput Calculations Predict Heyd–Scuseria–Ernzerhof Band Gap of 2D Materials and Potential MoSi<sub>2</sub>N<sub>4</sub> Heterostructures We present a novel target-driven methodology devised to predict the Heyd-Scuseria-Ernzerhof (HSE) band gap of two-dimensional (2D) materials leveraging the comprehensive C2DB database. This innovative approach integrates machine learning and density functional theory (DFT) calculations to predict the HSE band gap, conduction band minimum (CBM), and valence band maximum (VBM) of 2176 types of 2D materials. Subsequently, we collected a comprehensive data set comprising 3539 types of 2D materials, each characterized by its HSE band gaps, CBM, and VBM. Considering the lattice disparities between MoSi<sub>2</sub>N<sub>4</sub> (MSN) and 2D materials, our analysis predicted 766 potential MSN/2D heterostructures. These heterostructures are further categorized into four distinct types based on the relative positions of their CBM and VBM: Type I encompasses 230 variants, Type II comprises 244 configurations, Type III consists of 284 permutations, and 0 band gap comprises 8 types. Heterojunction ; Materials science ; Throughput ; Band gap ; Optoelectronics ; Nanotechnology ; Computer science ; Operating system 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques
Authors: Zahra Teimouri | Sonil Nanda | Nicolas Abatzoglou | Ajay K. Dalai
Source: Environmental Chemistry Letters (review, 2024-03-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Application of activated carbon in renewable energy conversion and storage systems: a review Renewable energy ; Activated carbon ; Environmental science ; Energy storage ; Waste management ; Environmental economics ; Chemistry ; Process engineering ; Biochemical engineering ; Engineering ; Economics ; Physics ; Organic chemistry ; Thermodynamics ; Electrical engineering ; Adsorption Supercapacitor Materials and Fabrication ; Hydrogen Storage and Materials ; Advanced Battery Materials and Technologies
Authors: Jiafei Ren | Xing Huang | Ruolin Han | Guangxin Chen | Qifang Li | Zheng Zhou
Source: Advanced Functional Materials (article, 2024-05-14)
Field: Materials Science — Materials Chemistry

Avian Bone‐Inspired Super Fatigue Resistant MXene‐Based Aerogels with Human‐Like Tactile Perception for Multilevel Information Encryption Assisted by Machine Learning Abstract Developing multimodal sensors with human‐like tactile perception is highly desirable for wearable devices, electronic skins (e‐skins), and human‐machine interfaces. However, realizing decoupled signal output and high‐precision measurement remains challenging. Superelastic conductive aerogels are ideal materials for fabricating multimodal sensors as they can convert pressure and temperature stimuli into different electrical signals. Herein, inspired by the microstructure of lightweight and robust avian bones, a biomimetic lamellar silica nanofiber/MXene aerogel (LSMA) sensor for decoupled pressure and temperature sensing is first developed. The avian bone‐like lamellae‐strut structure endows the ultralight LSMA with superb fatigue resistance of 99.1% height retention after 10 000 compression cycles, which is second to none in the reported MXene‐based aerogels. Meanwhile, benefiting from the advantages of the aerogel structure, the LSMA sensor integrating piezoresistive and thermoelectric effects has an ultrahigh temperature resolution of 0.07 K and the lowest pressure detection limit of 0.20 Pa in the reported pressure‐temperature sensors. The unique performance renders it a promising platform for wearable physiological monitoring and tactile e‐skin. Furthermore, an innovative multilevel encryption protection system assisted by machine learning is designed based on the LSMA sensing array as the interactive terminal. This study provides novel insights into the design and application of multimodal sensors. Materials science ; Perception ; Nanotechnology ; Encryption ; Tactile perception ; Computer science ; Neuroscience ; Psychology MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials ; Polydiacetylene-based materials and applications
Authors: Selorm Yao‐Say Solomon Adade | Hao Lin | Nana Adwoa Nkuma Johnson | Xorlali Nunekpeku | Joshua Harrington Aheto | John‐Nelson Ekumah | Bridget Ama Kwadzokpui | Ernest Teye | Waqas Ahmad | Quansheng Chen
Source: Trends in Food Science & Technology (article, 2024-12-20)
Field: Chemistry — Analytical Chemistry

Advanced food contaminant detection through multi-source data fusion: Strategies, applications, and future perspectives Sensor fusion ; Computer science ; Environmental science ; Data science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Raghvendra Kumar Mishra | Jayati Sarkar | Iva Chianella | Saurav Goel | Hamed Yazdani Nezhad
Source: Next Materials (article, 2024-05-03)
Field: Materials Science — Materials Chemistry

Black phosphorus: The rise of phosphorene in 2D materials applications Few layers Black phosphorus (BP) and phosphorene are two-dimensional (2D) materials renowned for their adjustable bandgaps, high carrier mobility, and anisotropic conductivity, which make them highly promising for applications in the visible and infrared spectrum. The incorporation of these materials into polymer matrices has led to significant advancements in material science, resulting in nanocomposites with enhanced mechanical, electrical, and optical properties. This article provides a thorough analysis of BP/phosphorene polymer nanocomposites, including synthesis techniques (such as exfoliation methods) and manufacturing approaches. Advanced characterisation techniques are utilised to assess the structure, morphology, and properties of these composites. The article highlights the potential applications of these materials in energy storage (e.g., high-capacity batteries), flexible electronics (e.g., bendable displays), environmental sensing, and emerging biomedical fields such as targeted drug delivery. Furthermore, the article discusses potential solutions to tackle the challenges associated with the scalable, cost-effective production and ambient stability of BP/phosphorene, leveraging recent advancements in engineering research. The conclusion outlines future research directions, emphasising the importance of addressing persistent challenges through technological breakthroughs and exploring potential avenues for further advancement. Phosphorene ; Black phosphorus ; Phosphorus ; Materials science ; Environmental science ; Nanotechnology ; Engineering physics ; Optoelectronics ; Physics ; Metallurgy 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Jiajia Qiu | Yu Duan | Shaoyuan Li | Huaping Zhao | Wenhui Ma | Weidong Shi | Yong Lei
Source: Nano-Micro Letters (review, 2024-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Insights into Nano- and Micro-Structured Scaffolds for Advanced Electrochemical Energy Storage Adopting a nano- and micro-structuring approach to fully unleashing the genuine potential of electrode active material benefits in-depth understandings and research progress toward higher energy density electrochemical energy storage devices at all technology readiness levels. Due to various challenging issues, especially limited stability, nano- and micro-structured (NMS) electrodes undergo fast electrochemical performance degradation. The emerging NMS scaffold design is a pivotal aspect of many electrodes as it endows them with both robustness and electrochemical performance enhancement, even though it only occupies complementary and facilitating components for the main mechanism. However, extensive efforts are urgently needed toward optimizing the stereoscopic geometrical design of NMS scaffolds to minimize the volume ratio and maximize their functionality to fulfill the ever-increasing dependency and desire for energy power source supplies. This review will aim at highlighting these NMS scaffold design strategies, summarizing their corresponding strengths and challenges, and thereby outlining the potential solutions to resolve these challenges, design principles, and key perspectives for future research in this field. Therefore, this review will be one of the earliest reviews from this viewpoint. Nanotechnology ; Structuring ; Electrochemical energy storage ; Energy storage ; Computer science ; Robustness (evolution) ; Systems engineering ; Scaffold ; Risk analysis (engineering) ; Materials science ; Biochemical engineering ; Electrode ; Electrochemistry ; Power (physics) ; Engineering ; Business ; Supercapacitor Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Conducting polymers and applications
Authors: Shinya Masuda | Kosuke Sakamoto | Tatsuya Tsukuda
Source: Nanoscale (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Atomically precise Au and Ag nanoclusters doped with a single atom as model alloy catalysts Gold and silver nanoclusters (NCs) composed of <200 atoms are novel catalysts because their catalytic properties differ significantly from those of the corresponding bulk surface and can be dramatically tuned by the size (number of atoms). Doping with other metals is a promising approach for improving the catalytic performance of Au and Ag NCs. However, elucidation of the origin of the doping effects and optimization of the catalytic performance are hampered by the technical challenge of controlling the number and location of the dopants. In this regard, atomically precise Au or Ag (Au/Ag) NCs protected by ligands or polymers have recently emerged as an ideal platform because they allow regioselective substitution of single Au/Ag constituent atoms while retaining the size and morphology of the NC. Heterogeneous Au/Ag NC catalysts doped with a single atom can also be prepared by controlled calcination of ligand-protected NCs on solid supports. Comparison of thermal catalysis, electrocatalysis, and photocatalysis between the single-atom-doped and undoped Au/Ag NCs has revealed that the single-atom doping effect can be attributed to an electronic or geometric origin, depending on the dopant element and position. This minireview summarizes the recent progress of the synthesis and catalytic application of single-atom-doped, atomically precise Au/Ag NC catalysts and provides future prospects for the rational development of active and selective metal NC catalysts. Nanoclusters ; Doping ; Catalysis ; Atom (system on chip) ; Materials science ; Alloy ; Electrocatalyst ; Nanotechnology ; Photocatalysis ; Physical chemistry ; Metallurgy ; Chemistry ; Electrochemistry ; Optoelectronics ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Viktor Zaverkin | David Holzmüller | Henrik Christiansen | Federico Errica | Francesco Alesiani | Makoto Takamoto | Mathias Niepert | Johannes Kästner
Source: npj Computational Materials (article, 2024-04-29)
Field: Materials Science — Materials Chemistry

Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials Abstract Efficiently creating a concise but comprehensive data set for training machine-learned interatomic potentials (MLIPs) is an under-explored problem. Active learning, which uses biased or unbiased molecular dynamics (MD) to generate candidate pools, aims to address this objective. Existing biased and unbiased MD-simulation methods, however, are prone to miss either rare events or extrapolative regions—areas of the configurational space where unreliable predictions are made. This work demonstrates that MD, when biased by the MLIP’s energy uncertainty, simultaneously captures extrapolative regions and rare events, which is crucial for developing uniformly accurate MLIPs. Furthermore, exploiting automatic differentiation, we enhance bias-forces-driven MD with the concept of bias stress. We employ calibrated gradient-based uncertainties to yield MLIPs with similar or, sometimes, better accuracy than ensemble-based methods at a lower computational cost. Finally, we apply uncertainty-biased MD to alanine dipeptide and MIL-53(Al), generating MLIPs that represent both configurational spaces more accurately than models trained with conventional MD. Molecular dynamics ; Computer science ; Set (abstract data type) ; Space (punctuation) ; Work (physics) ; Artificial intelligence ; Statistical physics ; Machine learning ; Algorithm ; Physics ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Abdulraheim M.A. Hasan | Rasha S. Kamal | Reem K. Farag | Manar El‐Sayed Abdel‐Raouf
Source: Environmental Science and Pollution Research (review, 2024-01-04)
Field: Chemistry — Analytical Chemistry

Petroleum sludge formation and its treatment methodologies: a review Different petroleum operations produce huge amount of oil sludge annually. For instance, US EPA estimates the annual sludge production of each US refinery of 30,000 tons, while the average oily sludge produced from petrochemical industries in China is estimated about 3 million tons per year. In the last year, our center could recover about 30,206 barrels of raw oil from 32,786 barrels of tank bottom sludge (TBS) for different petroleum companies. This sludge causes huge economic losses besides its negative environmental impacts. The accumulation of sludge in the tanks results in reducing the tanks' capacity for storing liquid crude, accelerating the corrosion of the tanks, delay in the production schedule, and disturbing the whole production operation. There are diverse treatment methodologies such as solvent treatment, addition of certain chemicals, and centrifuging. Of course, the environmental regulations and the overall cost limitations are very important in deciding the preferred applicable method(s). Although several works handled the problem of sludge deposition and treatment from different aspects, we intend to introduce a different work. First, composition, formation, types, and properties of TBS were reviewed. Then, environmental and economic problems caused by TBS were revised. At last, different methodologies applied for treatment of oily TBS to recover oil and safe disposal of hazardous remains were investigated focusing on the most straightforward and environmentally friendly protocols. It is expected that this review attracts the experts in petroleum chemistry, and other relevant fields and provides a comprehensive understanding of current sludge control and treatment research. Waste management ; Petroleum ; Petrochemical ; Environmental science ; Oil refinery ; Hazardous waste ; Raw material ; Refinery ; Oil sludge ; Petroleum product ; Engineering ; Chemistry Petroleum Processing and Analysis ; Microbial bioremediation and biosurfactants ; Toxic Organic Pollutants Impact
Authors: Chengjian He | Chuan Xu | Chen Chen | Jinmeng Tong | Tianya Zhou | Su Sun | Zhibo Liu | Hui–Ming Cheng | Wencai Ren
Source: Nature Communications (article, 2024-06-06)
Field: Materials Science — Materials Chemistry

Unusually high thermal conductivity in suspended monolayer MoSi2N4 Two-dimensional semiconductors with high thermal conductivity and charge carrier mobility are of great importance for next-generation electronic and optoelectronic devices. However, constrained by the long-held Slack's criteria, the reported two-dimensional semiconductors such as monolayers of MoS<sub>2</sub>, WS<sub>2</sub>, MoSe<sub>2</sub>, WSe<sub>2</sub> and black phosphorus suffer from much lower thermal conductivity than silicon (~142 W·m<sup>-1</sup>·K<sup>-1</sup>) because of the complex crystal structure, large average atomic mass and relatively weak chemical bonds. Despite the more complex crystal structure, the recently emerging monolayer MoSi<sub>2</sub>N<sub>4</sub> semiconductor has been predicted to have high thermal conductivity and charge carrier mobility simultaneously. In this work, using a noncontact optothermal Raman technique, we experimentally measure a high thermal conductivity of ~173 W·m<sup>-1</sup>·K<sup>-1</sup> at room temperature for suspended monolayer MoSi<sub>2</sub>N<sub>4</sub> grown by chemical vapor deposition. First-principles calculations reveal that such unusually high thermal conductivity benefits from the high Debye temperature and small Grüneisen parameter of MoSi<sub>2</sub>N<sub>4</sub>, both of which are strongly dependent on the high Young's modulus induced by the outmost Si-N bilayers. Our study not only establishes monolayer MoSi<sub>2</sub>N<sub>4</sub> as a benchmark 2D semiconductor for next-generation electronic and optoelectronic devices, but also provides an insight into the design of 2D materials for efficient heat conduction. Monolayer ; Materials science ; Thermal conductivity ; Semiconductor ; Raman spectroscopy ; Thermal conduction ; Crystal (programming language) ; Electron mobility ; Conductivity ; Optoelectronics ; Condensed matter physics ; Nanotechnology ; Chemistry ; Physical chemistry ; Optics ; Composite material ; Physics 2D Materials and Applications ; Thermal properties of materials ; MXene and MAX Phase Materials
Authors: S.H. Zhang | Wenhao Xu | Rongcheng Du | Lei Yan | Xuehui Liu | Shimei Xu | Yu-Zhong Wang
Source: Nature Communications (article, 2024-05-27)
Field: Materials Science — Biomaterials

Internal water circulation mediated synergistic co-hydrolysis of PET/cotton textile blends in gamma-valerolactone Recycling strategies for mixed plastics and textile blends currently aim for recycling only one of the components. Here, we demonstrate a water coupling strategy to co-hydrolyze polyester/cotton textile blends into polymer monomers and platform chemicals in gamma-valerolactone. The blends display a proclivity for achieving an augmented 5-hydroxymethylfurfural yield relative to the degradation of cotton alone. Controlled experiments and preliminary mechanistic studies underscore that the primary driver behind this heightened conversion rate lies in the internal water circulation. The swelling and dissolving effect of gamma-valerolactone on polyester enables a fast hydrolysis of polyester at much lower concentration of acid than the one in the traditional hydrolysis methods, effectively mitigating the excessive degradation of cotton-derived product and undesirable product formation. In addition, the system is also applicable to different kinds of blends and PET mixed plastics. This strategy develops an attractive path for managing end-of-life textiles in a sustainable and efficient way. Polyester ; Hydrolysis ; Degradation (telecommunications) ; Monomer ; Textile ; Dissolution ; Yield (engineering) ; Chemical engineering ; Materials science ; Pulp and paper industry ; Chemistry ; Polymer ; Organic chemistry ; Composite material ; Computer science biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Advanced Cellulose Research Studies
Authors: Yuting Liu | Ziqi Lin | Yuting Wang | Liuhui Chen | Yuequan Wang | Cong Luo
Source: Theranostics (review, 2024-01-01)
Field: Materials Science — Biomaterials

Nanotechnology in inflammation: cutting-edge advances in diagnostics, therapeutics and theranostics Inflammatory dysregulation is intimately associated with the occurrence and progression of many life-threatening diseases. Accurate detection and timely therapeutic intervention on inflammatory dysregulation are crucial for the effective therapy of inflammation-associated diseases. However, the clinical outcomes of inflammation-involved disorders are still unsatisfactory. Therefore, there is an urgent need to develop innovative anti-inflammatory strategies by integrating emerging technological innovations with traditional therapeutics. Biomedical nanotechnology is one of the promising fields that can potentially transform the diagnosis and treatment of inflammation. In this review, we outline recent advances in biomedical nanotechnology for the diagnosis and treatment of inflammation, with special attention paid to nanosensors and nanoprobes for precise diagnosis of inflammation-related diseases, emerging anti-inflammatory nanotherapeutics, as well as nanotheranostics and combined anti-inflammatory applications. Moreover, the prospects and challenges for clinical translation of nanoprobes and anti-inflammatory nanomedicines are highlighted. Nanotechnology ; Inflammation ; Nanomedicine ; Medicine ; Materials science ; Nanoparticle ; Internal medicine Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment
Authors: Philipp E. Geyer | Daniel Hornburg | Maria Pernemalm | Stefanie M. Hauck | Krishnan K. Palaniappan | Vincent Albrecht | Laura F. Dagley | Robert L. Moritz | Xiaobo Yu | Fredrik Edfors | Yves Vandenbrouck | Johannes B. Mueller‐Reif | Zhi Sun | Virginie Brun | Sara Ahadi | Gilbert S. Omenn | Eric W. Deutsch | Jochen M. Schwenk
Source: Journal of Proteome Research (article, 2024-10-31)
Field: Chemistry — Spectroscopy

The Circulating Proteome─Technological Developments, Current Challenges, and Future Trends Recent improvements in proteomics technologies have fundamentally altered our capacities to characterize human biology. There is an ever-growing interest in using these novel methods for studying the circulating proteome, as blood offers an accessible window into human health. However, every methodological innovation and analytical progress calls for reassessing our existing approaches and routines to ensure that the new data will add value to the greater biomedical research community and avoid previous errors. As representatives of HUPO's Human Plasma Proteome Project (HPPP), we present our 2024 survey of the current progress in our community, including the latest build of the Human Plasma Proteome PeptideAtlas that now comprises 4608 proteins detected in 113 data sets. We then discuss the updates of established proteomics methods, emerging technologies, and investigations of proteoforms, protein networks, extracellualr vesicles, circulating antibodies and microsamples. Finally, we provide a prospective view of using the current and emerging proteomics tools in studies of circulating proteins. Proteome ; Proteomics ; Human proteome project ; Data science ; Computational biology ; Emerging technologies ; Computer science ; Bioinformatics ; Biology ; Genetics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Bioinformatics