jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zeki Can Seskir | Simon Goorney | Maria Luisa Chiofalo
Source: European Journal of STEM Education (article, 2024-02-10)
Field: Chemistry — Physical and Theoretical Chemistry

Educating to the “Culture” of Quantum Technologies: A Survey Study on Concepts for Public Awareness In this article we offer a conceptual and practical contribution to the field of STEM education by investigating the concepts educators may include in Quantum Technologies (QT) outreach activities. We embed our approach in the discipline-culture (DC) framework, in which we consider the cultural nuances of QT as an important factor which must not be ignored in education efforts. To this end, a survey study by the pilot project Quantum Technologies Education For Everyone (QuTE4E), investigating key concepts for QT outreach, was conducted between December 2021 and June 2022. Here we present the results of the study, analysed through the DC framework, and consider the implications for designing QT outreach activities. The data hints at the perceived value of highlighting core concepts of Quantum Mechanics (QM), while also raising the question of whether QT sits as a discipline of Physics, Computer Science, or elsewhere. This calls for a reordering of the primacy of certain concepts (such as qubit and spin) for outreach purposes, where core concepts in QM might not be core concepts in QT, and vice versa. The results of this study provide valuable insights for those interested in learning more about this rapidly-evolving field. Outreach ; Value (mathematics) ; Field (mathematics) ; Quantum information science ; Engineering ethics ; Sociology ; Public relations ; Quantum ; Computer science ; Psychology ; Political science ; Engineering ; Physics ; Quantum entanglement ; Mathematics ; Quantum mechanics ; Law Various Chemistry Research Topics ; Educational Strategies and Epistemologies ; Science Education and Pedagogy
Authors: Vaibhav Mishra | Sourabh Singh | Dhruv Ahlawat | Mohd Zaki | Vaibhav Bihani | Hargun Singh Grover | Biswajit Mishra | Santiago Miret | Mausam Mausam | N. M. Anoop Krishnan
Source: arXiv (Cornell University) (preprint, 2024-12-12)
Field: Materials Science — Materials Chemistry

Foundational Large Language Models for Materials Research Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge extraction, synthesis, and scientific reasoning. Large Language Models (LLMs) offer unprecedented opportunities to accelerate materials research through automated analysis and prediction. Still, their effective deployment requires domain-specific adaptation for understanding and solving domain-relevant tasks. Here, we present LLaMat, a family of foundational models for materials science developed through continued pretraining of LLaMA models on an extensive corpus of materials literature and crystallographic data. Through systematic evaluation, we demonstrate that LLaMat excels in materials-specific NLP and structured information extraction while maintaining general linguistic capabilities. The specialized LLaMat-CIF variant demonstrates unprecedented capabilities in crystal structure generation, predicting stable crystals with high coverage across the periodic table. Intriguingly, despite LLaMA-3's superior performance in comparison to LLaMA-2, we observe that LLaMat-2 demonstrates unexpectedly enhanced domain-specific performance across diverse materials science tasks, including structured information extraction from text and tables, more particularly in crystal structure generation, a potential adaptation rigidity in overtrained LLMs. Altogether, the present work demonstrates the effectiveness of domain adaptation towards developing practically deployable LLM copilots for materials research. Beyond materials science, our findings reveal important considerations for domain adaptation of LLMs, such as model selection, training methodology, and domain-specific performance, which may influence the development of specialized scientific AI systems. Computer science ; Linguistics ; Natural language processing ; Philosophy Machine Learning in Materials Science
Authors: Preeti Choudhary | Zukang Feng | John M. Berrisford | Henry Chao | Yasuyo Ikegawa | Ezra Peisach | Dennis W. Piehl | James M. Smith | Ahsan Tanweer | Mihály Váradi | John Westbrook | Jasmine Young | Ardan Patwardhan | Kyle L. Morris | Jeffrey C. Hoch | Genji Kurisu | Sameer Velankar | S.K. Burley
Source: Database (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

PDB NextGen Archive: centralizing access to integrated annotations and enriched structural information by the Worldwide Protein Data Bank The Protein Data Bank (PDB) is the global repository for public-domain experimentally determined 3D biomolecular structural information. The archival nature of the PDB presents certain challenges pertaining to updating or adding associated annotations from trusted external biodata resources. While each Worldwide PDB (wwPDB) partner has made best efforts to provide up-to-date external annotations, accessing and integrating information from disparate wwPDB data centers can be an involved process. To address this issue, the wwPDB has established the PDB Next Generation (or NextGen) Archive, developed to centralize and streamline access to enriched structural annotations from wwPDB partners and trusted external sources. At present, the NextGen Archive provides mappings between experimentally determined 3D structures of proteins and UniProt amino acid sequences, domain annotations from Pfam, SCOP2 and CATH databases and intra-molecular connectivity information. Since launch, the PDB NextGen Archive has seen substantial user engagement with over 3.5 million data file downloads, ensuring researchers have access to accurate, up-to-date and easily accessible structural annotations. Database URL: http://www.wwpdb.org/ftp/pdb-nextgen-archive-site. Protein Data Bank (RCSB PDB) ; UniProt ; Protein Data Bank ; File Transfer Protocol ; Computer science ; Domain (mathematical analysis) ; World Wide Web ; Database ; Public domain ; Information retrieval ; The Internet ; Geography ; Biology ; Protein structure Enzyme Structure and Function ; Bioinformatics and Genomic Networks ; Protein Structure and Dynamics
Authors: Silvia Taccola | Hadi Bakhshi | Midori Sanchez Sifuentes | Peter Lloyd | Luke J. Tinsley | James MacDonald | Alistair Bacchetti | Oscar Céspedes | James H. Chandler | Pietro Valdastri | Wolfdietrich Meyer | Russell A. Harris
Source: Advanced Materials Technologies (article, 2024-06-22)
Field: Materials Science — Surfaces, Coatings and Films

Dual‐Material Aerosol Jet Printing of Magneto‐Responsive Polymers with In‐Process Tailorable Composition for Small‐Scale Soft Robotics Abstract The opportunity to create magneto‐responsive soft materials (MSMs) with in‐process tailorable and locally controllable magnetic properties is highly desirable across many technological and biomedical applications. In this paper, this capability is demonstrated for the first time using computer‐controlled dual‐material aerosol jet printing (DMAJP) technology. This approach allows controlled variation of composition between the aerosols of a magnetic nanoparticles (MNPs) ink and a photocurable polymer during the printing process. The mixing ratio of the two aerosols determines the MNPs loading in the nanocomposite, which can be used to locally control the magnetic properties of the printed structures. The printing process is structured in a layer‐by‐layer fashion in combination with a sacrificial layer approach for building fully freestanding MSM structures that combine magnetoactive and non‐magnetoactive elements in a single process multi‐material printing method with no further assembly requirements. Using this method, the direct manufacturing of small‐scale multi‐material soft objects with complex shapes and programmable functions whose movements can be controlled by the application of an external magnetic field is demonstrated. Materials science ; 3D printing ; Nanotechnology ; Process (computing) ; Inkwell ; Layer (electronics) ; Soft robotics ; Nanocomposite ; Mechanical engineering ; Computer science ; Composite material ; Robot ; Engineering ; Artificial intelligence Surface Modification and Superhydrophobicity ; Electrohydrodynamics and Fluid Dynamics ; Micro and Nano Robotics
Authors: Abhik Mojumdar | Hee-Jin Yoo | Duck‐Hyun Kim | Ji‐Won Park | Sujin Park | Eunji Jeon | Sunhee Choi | Jung Hoon Choi | Moonhee Park | Geul Bang | Kun Cho
Source: Journal of Analytical Science & Technology (article, 2024-04-23)
Field: Chemistry — Spectroscopy

Advances in mass spectrometry-based approaches for characterizing monoclonal antibodies: resolving structural complexity and analytical challenges Abstract Mass spectrometry (MS)-based intact mass analysis and structural characterization of biotherapeutic proteins such as monoclonal antibodies (mAbs) are a crucial characterization approach from upstream drug development to downstream product analysis. Due to various endogenous modifications leading to the structural heterogeneity and several N -linked glycan species resulting in macro-heterogeneity, it is challenging to characterize the mAbs. Hence, it is essential to understand the micro-heterogeneity of such proteins with high level of complexity which may vary in charge, size, or hydrophobicity. The development of high-throughput native separation techniques hyphenated with MS with high sensitivity and excellent mass accuracy has improved the top/middle down analysis, intact mass detection, subunit analysis, enhanced sequence coverage, and accurate localization of site-specific modifications. In this review, we have focused on the critical inroads taken for the improvement in MS-based techniques to resolve the challenges related to analysis of mAbs. Various MS-based techniques and their role in high-order structural analysis and the progress in software development have been explained, and further, the challenges remaining have been discussed. Graphical Abstract Monoclonal antibody ; Mass spectrometry ; Computational biology ; Chemistry ; Characterization (materials science) ; Upstream (networking) ; Protein subunit ; Computer science ; Nanotechnology ; Biology ; Chromatography ; Biochemistry ; Materials science ; Antibody ; Genetics Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Protein purification and stability
Authors: Qing Cao | Hua‐Zhong Fan | Min Xie | Zhongzheng Cai | Jian‐Bo Zhu
Source: Journal of the American Chemical Society (article, 2024-12-16)
Field: Chemistry — Organic Chemistry

Solubility-Equilibrium-Assisted Kinetic Resolution Polymerization toward Isotactic Polyesters Containing Axial Chirality High-level control over polymer stereochemistry leverages the fine-tuning of material properties, but it is still a formidable challenge in synthetic polymer chemistry. Herein we prepared a new class of salph yttrium catalysts bearing axially chiral binaphthyl moieties for axially stereocontrolled polymerization of <i>rac</i>-Me-DBO. (<i>S</i>)-<b>Y3-</b>bearing bulkier binaphthyl units accomplished moderate isoselectivity via kinetic resolution polymerization, affording P(Me-BDO) with a <i>P</i><sub>m</sub> of up to 0.80. Remarkably, exploiting the solubility equilibrium to maintain a constant for the concentration of two enantiopure monomer pairs in the solution state contributed to a boost in polymerization isoselectivity and furnished isotactic P(Me-DBO) products with a <i>P</i><sub>m</sub> of up to 0.93. Detailed mechanistic investigations supported our solubility-equilibrium shifting hypothesis. This solubility-equilibrium-assisted kinetic resolution polymerization strategy was expected to become a versatile platform to improve stereocontrol without de novo catalyst design. Chemistry ; Axial symmetry ; Kinetic resolution ; Tacticity ; Polymerization ; Chirality (physics) ; Polymer ; Polyester ; Polymer chemistry ; Solubility ; Chemical engineering ; Catalysis ; Organic chemistry ; Enantioselective synthesis ; Chiral symmetry Axial and Atropisomeric Chirality Synthesis ; Synthesis and Properties of Aromatic Compounds ; Asymmetric Synthesis and Catalysis
Authors: Simran Jindal | Krishanu Ghosal | Bassma Khamaisi | Nadine Kana’an | Eid Nassar‐Marjiya | Shady Farah
Source: Advanced Functional Materials (article, 2024-06-04)
Field: Materials Science — Materials Chemistry

Facile Green Synthesis of Zingerone Based Tissue‐Like Biodegradable Polyester with Shape‐Memory Features for Regenerative Medicine Abstract The abundance of plants as a renewable bioresource has captured the significant attention of researchers, driving them to explore new biodegradable polymeric materials. However, there are still many biobased materials with untapped potential, offering opportunities to synthesize novel biodegradable polymers with multifunctional properties. This work provides a unique solvent and catalyst‐free melt polycondensation process to prepare a series of polyesters using zingerol (Zing‐OH), a reduced form of zingerone, as a primary component for the first time. Briefly, Zing‐OH (a ginger‐based component) is employed in conjunction with a variety of renewable resources, such as citric acid (CA), sebacic acid (SA), and xylitol (Xy), to synthesize multifunctional soft tissue‐like ZCSX polyesters. Fourier‐transform infrared (FTIR) and 1 H‐nuclear magnetic resonance (NMR) spectroscopy are used to validate the synthesis of the polyesters, while thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and universal testing machine (UTM) are employed to investigate their physicochemical properties. Moreover, the synthesized polyester's thermal, mechanical, and biodegradation properties can be fine‐tuned by simply varying the Zing‐OH feed ratio. The mechanical properties of the synthesized polymer resemble various human tissues, including the liver, uterus, bladder, breast, and temporal and nasal cartilage. This suggests that the synthesized polyesters can potentially be useful in tissue engineering applications. Furthermore, the polyester demonstrated exceptional recovery responses and good shape memory behavior at ambient body temperature. Additionally, as observed from Alamar blue, live/dead assays, and time‐dependent in vitro wound images, the synthesized polyester demonstrated antibacterial activity, good in vitro cytocompatibility, cell proliferation, and wound healing capabilities against mouse fibroblast cells (NIH/3T3). The developed biocompatible polyester also exhibits excellent hemocompatibility for human blood, indicating its potential use in the field of regenerative medicine. Materials science ; Polyester ; Regenerative medicine ; Nanotechnology ; Tissue engineering ; Chemical engineering ; Composite material ; Biomedical engineering ; Stem cell Photochromic and Fluorescence Chemistry ; Neurological Disease Mechanisms and Treatments ; Synthesis of Organic Compounds
Authors: Vera P. Santos | Anthony Plauck | Jake I. Gold | Paulami Majumdar | Mark H. McAdon | Ted Calverley
Source: ACS Catalysis (article, 2024-07-04)
Field: Materials Science — Materials Chemistry

The Complex Chlorination Effects on High Selectivity Industrial EO Catalysts: Dynamic Interplay between Catalyst Composition and Process Conditions Under industrially relevant conditions, commercial ethylene oxide catalysts exhibit a complex response with respect to chlorination: Overall rates increase with gas phase chlorine potential while selectivity goes through a maximum. Commercial plants typically track the gas phase chlorine potential using relatively simple functions based solely on the concentration of chlorinating (alkyl chloride) and dechlorinating agents (alkenes and alkanes). These functions are used to fine-tune the chlorine promotion of the catalyst bed during plant operation to achieve maximum selectivity. This approach involves trial and error for each plant, since chlorination is a complex function of process conditions, catalyst composition, and catalyst age. Thus, the chlorination metrics found in patent and scientific literature are incomplete descriptors of chlorine effects. This perspective aims to provide a mechanistic view of the chlorination process toward creating a quantitative description of how the chlorine chemistry impacts the rates of ethylene oxide (EO) and CO2 formation on high selectivity industrial EO catalysts. Additionally, the dynamic interplay between process conditions and the optimal chlorine level is emphasized. Apart from the concentrations of chlorinating and dechlorinating species, temperature, and partial pressures of oxygen, water and carbon dioxide are identified to be the relevant process variables affecting the catalyst response to chlorine. This framework can help to quantify the relative importance of reactor concentration and temperature gradients on the chlorination state of the catalyst. Understanding chlorine dynamics on EO catalysts and incorporating this knowledge into kinetics and reactor models can have widespread utility for EO manufacturers─from designing more robust plants and operating conditions for current EO catalyst formulations to guiding the research and development efforts aimed at more efficient ethylene epoxidation. Catalysis ; Selectivity ; Process (computing) ; Chemistry ; Chemical engineering ; Composition (language) ; Materials science ; Organic chemistry ; Computer science Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Yuhang Liu | Tian-Yu Yan | Meng-Han Dong | Fang-Jing Yu | Hong Cao | Li Xiao | Yong‐Fang Han | Xiangwen Kong | Xiao‐Wu Lei
Source: Journal of Colloid and Interface Science (article, 2024-08-19)
Field: Materials Science — Materials Chemistry

Hybrid metal halide family with color-time-dual-resolved phosphorescence for multiplexed information security applications Phosphorescence ; Multiplexing ; Halide ; Dual (grammatical number) ; Metal ; Silver halide ; Chemistry ; Optoelectronics ; Materials science ; Fluorescence ; Photochemistry ; Computer science ; Nanotechnology ; Telecommunications ; Optics ; Inorganic chemistry ; Physics ; Organic chemistry Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Nanocluster Synthesis and Applications
Authors: Dorota Dukarska | Radosław Mirski
Source: Journal of Composites Science (review, 2024-07-23)
Field: Materials Science — Polymers and Plastics

Current Trends in the Use of Biomass in the Manufacture of Rigid Polyurethane Foams: A Review This paper discusses methods of using biomass from the agriculture, forestry, food and aquaculture industries as potential raw materials for bio-polyols and as fillers in the production of rigid polyurethane (RPUR) foams. Various aspects of obtaining bio-polyols are discussed, as well as the impact of replacing petrochemical polyols with bio-polyols on the properties of foams. Special attention is paid to the conversion of vegetable oils and lignin. Another important aspect of the research is the use of biomass as foam fillers. Chemical and physical modifications are discussed, and important factors, such as the type and origin of biomass, particle size and amount, affecting the foaming process, microstructure and properties of RPUR foams are identified. The advantages and disadvantages of using biomass in foam production are described. It is found that bio-polyols can replace (at least partially) petrochemical polyols while maintaining the high insulation and strength of foams. In the case of the use of biomass as fillers, it is found that the shaping of their properties is largely dependent on the specific characteristics of the filler particles. This requires further research into process optimization but allows for the fine-tuning of RPUR foam properties to meet specific requirements. Polyurethane ; Current (fluid) ; Biomass (ecology) ; Materials science ; Composite material ; Engineering ; Geology Polymer composites and self-healing ; Lignin and Wood Chemistry ; Biodiesel Production and Applications
Authors: Shufen Dai | Huarun Liang | Mengjia Zhu | Yingying Zhang
Source: Med-X (article, 2024-11-18)
Field: Materials Science — Biomaterials

Electrospun silk for biomedical applications Abstract Electrospinning technology, capable of creating nanofiber-based materials with large specific surface areas and exceptional breathability, has become an important tool in the biomedical field. Silk, as a well-known natural biopolymer, features good biocompatibility, customizable biodegradability, and superior mechanical properties. The conversion of silk into nanofibers via electrospinning allows for the fine-tuning of its properties, thereby enhancing its suitability for a variety of biomedical applications. Electrospun silk not only inherits the natural advantages of silk but also acquires optimized characteristics such as increased surface area, high porosity, and good air permeability. This review article begins by summarizing the latest advances in the rational design and controlled fabrication of electrospun silk. Then, the biomedical applications of electrospun silk in three main areas: health monitoring, regenerative medicine, and personal protection, are reviewed. Lastly, the existing challenges and future perspectives of electrospun silk are discussed. This review aims to highlight the cutting-edge role of electrospun silk in biomedical applications, potentially revolutionizing traditional healthcare into a personalized model. Graphical Abstract SILK ; Materials science ; Polymer science ; Biomedical engineering ; Nanotechnology ; Composite material ; Engineering Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Nerve injury and regeneration