jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Arie Wibowo | Maradhana Agung Marsudi | Edi Pramono | Jeremiah Belva | Ade Wahyu Yusariarta Putra Parmita | Aep Patah | Diana Rakhmawaty Eddy | Akfiny Hasdi Aimon | Aditianto Ramelan
Source: Molecules (review, 2021-08-30)
Field: Chemistry — Inorganic Chemistry

Recent Improvement Strategies on Metal-Organic Frameworks as Adsorbent, Catalyst, and Membrane for Wastewater Treatment The accumulation of pollutants in water is dangerous for the environment and human lives. Some of them are considered as persistent organic pollutants (POPs) that cannot be eliminated from wastewater effluent. Thus, many researchers have devoted their efforts to improving the existing technology or providing an alternative strategy to solve this environmental problem. One of the attractive materials for this purpose are metal-organic frameworks (MOFs) due to their superior high surface area, high porosity, and the tunable features of their structures and function. This review provides an up-to-date and comprehensive description of MOFs and their crucial role as adsorbent, catalyst, and membrane in wastewater treatment. This study also highlighted several strategies to improve their capability to remove pollutants from water effluent. Effluent ; Pollutant ; Wastewater ; Sewage treatment ; Adsorption ; Metal-organic framework ; Environmental science ; Waste management ; Water pollutants ; Water treatment ; Biochemical engineering ; Environmental engineering ; Chemistry ; Environmental chemistry ; Engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Monika Rdest | Dawid Janas
Source: Sensors (article, 2021-08-30)
Field: Materials Science — Materials Chemistry

Carbon Nanotube Wearable Sensors for Health Diagnostics This perspective article highlights a recent surge of interest in the application of textiles containing carbon nanotube (CNT) sensors for human health monitoring. Modern life puts more and more pressure on humans, which translates into an increased number of various health disorders. Unfortunately, this effect either decreases the quality of life or shortens it prematurely. A possible solution to this problem is to employ sensors to monitor various body functions and indicate an upcoming disease likelihood at its early stage. A broad spectrum of materials is currently under investigation for this purpose, some of which already entered the market. One of the most promising materials in this field are CNTs. They are flexible and of high electrical conductivity, which can be modulated upon several forms of stimulation. The article begins with an illustration of techniques for how wearable sensors can be built from them. Then, their application potential for tracking various health parameters is presented. Finally, the article ends with a summary of this field's progress and a vision of the key directions to domesticate this concept. Wearable computer ; Carbon nanotube ; Wearable technology ; Broad spectrum ; Computer science ; Field (mathematics) ; Nanotechnology ; Human health ; Risk analysis (engineering) ; Human–computer interaction ; Materials science ; Embedded system ; Business ; Medicine Carbon Nanotubes in Composites ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: David Hicks | Cormac Toher | Denise C. Ford | Frisco Rose | Carlo De Santo | Ohad Levy | Michael J. Mehl | Stefano Curtarolo
Source: SHILAP Revista de lepidopterología (article, 2021-02-01)
Field: Materials Science — Materials Chemistry

AFLOW-XtalFinder: a reliable choice to identify crystalline prototype Abstract The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography. To ensure uniqueness, structures are analyzed and compared via symmetry, local atomic geometries, and crystal mapping techniques, simultaneously grouping them by similarity. The software (i) distinguishes distinct crystal prototypes and atom decorations, (ii) determines equivalent spin configurations, (iii) reveals compounds with similar properties, and (iv) guides the discovery of unexplored materials. The operations are accessible through a Python module ready for workflows, and through command line syntax. All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures — sorted by prevalence — are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia. Python (programming language) ; Computer science ; Encyclopedia ; Workflow ; Software ; Syntax ; Information retrieval ; Theoretical computer science ; Database ; Programming language ; Artificial intelligence Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Yuan Xue | Shuai Yan | Shilong Lv | Sannian Song | Zhitang Song
Source: Nano-Micro Letters (article, 2021-01-04)
Field: Materials Science — Materials Chemistry

Ta-Doped Sb2Te Allows Ultrafast Phase-Change Memory with Excellent High-Temperature Operation Characteristics Phase-change memory (PCM) has considerable promise for new applications based on von Neumann and emerging neuromorphic computing systems. However, a key challenge in harnessing the advantages of PCM devices is achieving high-speed operation of these devices at elevated temperatures, which is critical for the efficient processing and reliable storage of data at full capacity. Herein, we report a novel PCM device based on Ta-doped antimony telluride (Sb<sub>2</sub>Te), which exhibits both high-speed characteristics and excellent high-temperature characteristics, with an operation speed of 2 ns, endurance of > 10<sup>6</sup> cycles, and reversible switching at 140 °C. The high coordination number of Ta and the strong bonds between Ta and Sb/Te atoms contribute to the robustness of the amorphous structure, which improves the thermal stability. Furthermore, the small grains in the three-dimensional limit lead to an increased energy efficiency and a reduced risk of layer segregation, reducing the power consumption and improving the long-term endurance. Our findings for this new Ta-Sb<sub>2</sub>Te material system can facilitate the development of PCMs with improved performance and novel applications. Materials science ; Phase-change memory ; Robustness (evolution) ; Amorphous solid ; Neuromorphic engineering ; Optoelectronics ; Doping ; Nanotechnology ; Computer science ; Layer (electronics) Phase-change materials and chalcogenides ; Transition Metal Oxide Nanomaterials ; Chalcogenide Semiconductor Thin Films
Authors: Eike C. Schulz | Briony A. Yorke | Arwen R. Pearson | Pedram Mehrabi
Source: Acta Crystallographica Section D Structural Biology (article, 2021-12-22)
Field: Materials Science — Materials Chemistry

Best practices for time-resolved serial synchrotron crystallography With recent developments in X-ray sources, instrumentation and data-analysis tools, time-resolved crystallographic experiments, which were originally the preserve of a few expert groups, are becoming simpler and can be carried out at more radiation sources, and are thus increasingly accessible to a growing user base. However, these experiments are just that: discrete experiments, not just `data collections'. As such, careful planning and consideration of potential pitfalls is required to enable a successful experiment. Here, some of the key factors that should be considered during the planning and execution of a time-resolved structural study are outlined, with a particular focus on synchrotron-based experiments. Key (lock) ; Best practice ; Focus (optics) ; Instrumentation (computer programming) ; Synchrotron radiation ; Expert system Enzyme Structure and Function ; Crystallography and Radiation Phenomena ; Advanced Electron Microscopy Techniques and Applications
Authors: Xuejun Lu | José Manuel Vicent‐Luna | Sofı́a Calero | Rafael M. Madero‐Castro | Marı́a C. Gutiérrez | M. Luisa Ferrer | Francisco del Monte
Source: Energy storage materials (article, 2021-05-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

EMIMBF4 in ternary liquid mixtures of water, dimethyl sulfoxide and acetonitrile as “tri-solvent-in-salt” electrolytes for high-performance supercapacitors operating at -70 °C For many years, the performance of Li-ion batteries (LIBs) and supercapacitors (SCs) has relied mainly on two factors, (1) the optimization of electrodes composition and/or structure and (2) the selection of salts or ionic liquids (ILs) matching well with the compositional and/or structural features of electrodes. Solvents included in electrolyte composition have been typically seen as a mere medium where the electrochemically active salts or ILs are dissolved or mixed. More recently, attention has also been paid to specific issues, such as flammability, toxicity, electrical conductivity and/or electrochemical stability window (ESW). Recent reports describing water-in-salt (WIS), solvent-in-salt (SIS) and bi-solvent-in-salt (BSIS) electrolytes demonstrated that solvent molecules may indeed play a more active role in the achievement of high-performance LIBs and SCs. This work accomplished the design of a tri-solvent-in-salt (TSIS) electrolyte where every solvent contributed (with an IL such as EMIMBF4) to the formation of an electrochemically active hydrogen bond (HB) complex structure. Raman and NMR spectroscopies, as well as molecular dynamic (MD) simulations helped elucidate the ratio among all compounds (e.g., solvents and IL) in the HB complex structure that best works as an electrolyte. For instance, one could start from the eutectic mixture of H2O and dimethylsulfoxide (DMSO) in a 2 to 1 molar ratio and then add acetonitrile (CH3CN) in different molar ratios. Thus, the 2H2O:DMSO mixture offers low melting point and low flammability, and CH3CN provides an improvement of the rate capability to the resulting electrolyte. As compared to other electrolytes, the TSIS electrolyte composed of 1.5EMIMBF4:2H2O:DMSO:3.5CH3CN (5.8 m, TSIS-5.8) was cost efficient and exhibited self-extinction rates as low as 40 s g-1. Moreover, SCs operating with TSIS-5.8, at -70 °C and up to 2.7 V provided energy densities of ca. 49 and 18 Wh kg-1 at, respectively, power densities of 10,000 and 17,000 W kg-1, a capacitance retention of ca. 82% after 15,000 cycles at 4 A g-1 and a self-discharge as low as 22%. Acetonitrile ; Electrolyte ; Ionic liquid ; Solvent ; Materials science ; Salt (chemistry) ; Molar conductivity ; Inorganic chemistry ; Ternary operation ; Electrochemical window ; Electrochemistry ; Conductivity ; Flammability ; Chemical engineering ; Organic chemistry ; Ionic conductivity ; Chemistry ; Electrode ; Physical chemistry ; Elemental analysis Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Shidang Xu | Jiali Li | Pengfei Cai | Xiaoli Liu | Bin Liu | Xiaonan Wang
Source: Journal of the American Chemical Society (article, 2021-11-17)
Field: Materials Science — Materials Chemistry

Self-Improving Photosensitizer Discovery System via Bayesian Search with First-Principle Simulations Artificial intelligence (AI) based self-learning or self-improving material discovery system will enable next-generation material discovery. Herein, we demonstrate how to combine accurate prediction of material performance via first-principle calculations and Bayesian optimization-based active learning to realize a self-improving discovery system for high-performance photosensitizers (PSs). Through self-improving cycles, such a system can improve the model prediction accuracy (best mean absolute error of 0.090 eV for singlet-triplet spitting) and high-performance PS search ability, realizing efficient discovery of PSs. From a molecular space with more than 7 million molecules, 5357 potential high-performance PSs were discovered. Four PSs were further synthesized to show performance comparable with or superior to commercial ones. This work highlights the potential of active learning in first-principle-based materials design, and the discovered structures could boost the development of photosensitization related applications. Bayesian optimization ; Photosensitizer ; Chemistry ; Bayesian probability ; Chemical space ; Artificial intelligence ; Nanotechnology ; Computer science ; Drug discovery ; Materials science Machine Learning in Materials Science ; Advanced Photocatalysis Techniques ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Huy Q. Ta | Rafael G. Mendes | Yu Liu | Xiaoqin Yang | Jingping Luo | Alicja Bachmatiuk | Thomas Gemming | Mengqi Zeng | Lei Fu | Lijun Liu | Mark H. Rümmeli
Source: Advanced Science (review, 2021-08-30)
Field: Materials Science — Materials Chemistry

In Situ Fabrication of Freestanding Single‐Atom‐Thick 2D Metal/Metallene and 2D Metal/ Metallene Oxide Membranes: Recent Developments In recent years, two-dimensional (2D) materials have attracted a lot of research interest as they exhibit several fascinating properties. However, outside of 2D materials derived from van der Waals layered bulk materials only a few other such materials are realized, and it remains difficult to confirm their 2D freestanding structure. Despite that, many metals are predicted to exist as 2D systems. In this review, the authors summarize the recent progress made in the synthesis and characterization of these 2D metals, so called metallenes, and their oxide forms, metallene oxides as free standing 2D structures formed in situ through the use of transmission electron microscopy (TEM) and scanning TEM (STEM) to synthesize these materials. Two primary approaches for forming freestanding monoatomic metallic membranes are identified. In the first, graphene pores as a means to suspend the metallene or metallene oxide and in the second, electron-beam sputtering for the selective etching of metal alloys or thick complex initial materials is employed to obtain freestanding single-atom-thick 2D metal. The data show a growing number of 2D metals/metallenes and 2D metal/ metallene oxides having been confirmed and point to a bright future for further discoveries of these 2D materials. Materials science ; Graphene ; Oxide ; Nanotechnology ; Characterization (materials science) ; Metal ; Fabrication ; van der Waals force ; Etching (microfabrication) ; Membrane ; Transmission electron microscopy ; Metallurgy ; Chemistry ; Molecule Graphene research and applications ; Semiconductor materials and devices ; MXene and MAX Phase Materials
Authors: Dahang Yu | Zhe Wang | Kellye A. Cupp‐Sutton | Yanting Guo | Qiang Kou | Kenneth Smith | Xiaowen Liu | Si Wu
Source: Journal of the American Society for Mass Spectrometry (article, 2021-03-16)
Field: Chemistry — Spectroscopy

Quantitative Top-Down Proteomics in Complex Samples Using Protein-Level Tandem Mass Tag Labeling Labeling approaches using isobaric chemical tags (e.g., isobaric tagging for relative and absolute quantification, iTRAQ and tandem mass tag, TMT) have been widely applied for the quantification of peptides and proteins in bottom-up MS. However, until recently, successful applications of these approaches to top-down proteomics have been limited because proteins tend to precipitate and "crash" out of solution during TMT labeling of complex samples making the quantification of such samples difficult. In this study, we report a top-down TMT MS platform for confidently identifying and quantifying low molecular weight intact proteoforms in complex biological samples. To reduce the sample complexity and remove large proteins from complex samples, we developed a filter-SEC technique that combines a molecular weight cutoff filtration step with high-performance size exclusion chromatography (SEC) separation. No protein precipitation was observed in filtered samples under the intact protein-level TMT labeling conditions. The proposed top-down TMT MS platform enables high-throughput analysis of intact proteoforms, allowing for the identification and quantification of hundreds of intact proteoforms from <i>Escherichia coli</i> cell lysates. To our knowledge, this represents the first high-throughput TMT labeling-based, quantitative, top-down MS analysis suitable for complex biological samples. Chemistry ; Isobaric labeling ; Tandem mass tag ; Tandem mass spectrometry ; Proteomics ; Mass spectrometry ; Chromatography ; Top-down proteomics ; Quantitative proteomics ; Tandem ; Sample preparation ; Selected reaction monitoring ; Protein mass spectrometry ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biosensors and Analytical Detection
Authors: Ge Meng | Yanzhi Wang | Francesco Carraro | Weibin Liang | Morteza Roostaeinia | Samira Siahrostami | Davide Μ. Proserpio | Christian J. Doonan | Paolo Falcaro | Haoquan Zheng | Xiaodong Zou | Zhehao Huang
Source: Angewandte Chemie International Edition (article, 2021-03-08)
Field: Chemistry — Inorganic Chemistry

High‐Throughput Electron Diffraction Reveals a Hidden Novel Metal–Organic Framework for Electrocatalysis Metal-organic frameworks (MOFs) are known for their versatile combination of inorganic building units and organic linkers, which offers immense opportunities in a wide range of applications. However, many MOFs are typically synthesized as multiphasic polycrystalline powders, which are challenging for studies by X-ray diffraction. Therefore, developing new structural characterization techniques is highly desired in order to accelerate discoveries of new materials. Here, we report a high-throughput approach for structural analysis of MOF nano- and sub-microcrystals by three-dimensional electron diffraction (3DED). A new zeolitic-imidazolate framework (ZIF), denoted ZIF-EC1, was first discovered in a trace amount during the study of a known ZIF-CO<sub>3</sub> -1 material by 3DED. The structures of both ZIFs were solved and refined using 3DED data. ZIF-EC1 has a dense 3D framework structure, which is built by linking mono- and bi-nuclear Zn clusters and 2-methylimidazolates (mIm<sup>-</sup> ). With a composition of Zn<sub>3</sub> (mIm)<sub>5</sub> (OH), ZIF-EC1 exhibits high N and Zn densities. We show that the N-doped carbon material derived from ZIF-EC1 is a promising electrocatalyst for oxygen reduction reaction (ORR). The discovery of this new MOF and its conversion to an efficient electrocatalyst highlights the power of 3DED in developing new materials and their applications. Electrocatalyst ; Zeolitic imidazolate framework ; Metal-organic framework ; Imidazolate ; Materials science ; Nanotechnology ; Electron diffraction ; Chemistry ; Diffraction ; Inorganic chemistry ; Electrode ; Electrochemistry ; Physical chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; X-ray Diffraction in Crystallography
Authors: Siva Krishna Muchakayala | Naresh Kumar Katari | Thirupathi Dongala | Vishnu Murthy Marisetti | Govind Vyas | Raju V. K. Vegesna
Source: Journal of the Iranian Chemical Society (article, 2021-09-05)
Field: Chemistry — Analytical Chemistry

Eco-friendly and green chromatographic method for the simultaneous determination of chlorocresol and betamethasone dipropionate in topical formulations using Box–Behnken design Betamethasone dipropionate ; Chromatography ; Chemistry ; Box–Behnken design ; Betamethasone ; Gradient elution ; High-performance liquid chromatography ; Response surface methodology Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Pharmacological Effects of Natural Compounds
Authors: Hui‐Sheng Wang | Pengfei Zhou | Jia Wang | Qiao-Qiao Long | Zhao‐Bo Hu | Yong Chen | Jing Li | You Song | Yi‐Quan Zhang
Source: Inorganic Chemistry (article, 2021-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Significantly Enhancing the Single-Molecule-Magnet Performance of a Dinuclear Dy(III) Complex by Utilizing an Asymmetric Auxiliary Organic Ligand In this work, we employed an asymmetric auxiliary organic ligand (1,1,1-trifluoroacetylacetone, Htfac) to further regulate the magnetic relaxation behavior of series of Dy<sub>2</sub> single-molecule magnets (SMMs) with a <i>N</i>1,<i>N</i>3-bis(3-methoxysalicylidene)diethylenetriamine (H<sub>2</sub>L) ligand. Fortunately, an air-stable Dy<sub>2</sub> complex, [Dy<sub>2</sub>(L)<sub>2</sub>(tfac)<sub>2</sub>] (<b>1</b>; Htfac = 1,1,1-trifluoroacetylacetone) was obtained at room temperature. A structural analysis indicated that some Dy-O or Dy-N bond lengths for <b>1</b> are not in the range of those for the complexes [Dy<sup>III</sup><sub>2</sub>(L)<sub>2</sub>(acac)<sub>2</sub>]·2CH<sub>2</sub>Cl<sub>2</sub> (<b>Dy</b><sub><b>2</b></sub><b>-acac</b>; Hacac = acetylacetone) and [Dy<sup>III</sup><sub>2</sub>(L)<sub>2</sub>(hfac)<sub>2</sub>] (<b>Dy</b><sub><b>2</b></sub><b>-hfac</b>; Hhfac = hexafluoroacetylacetone), although the electron-withdrawing ability of tfac<sup>-</sup> is stronger than that of acac<sup>-</sup> but weaker than that of hfac<sup>-</sup>. Additionally, the Dy-O3/O3a (the two O atoms bridged to Dy<sup>III</sup> ions) bond lengths are also affected by the asymmetrical Htfc ligand. This indicated that the charge distribution of the coordination atoms around Dy<sup>III</sup> has been modified in <b>1</b>, which leads to the fine-tuning of the magnetic relaxation behavior of <b>1</b>. Magnetic studies indicated that the values of effective energy barrier (<i>U</i><sub>eff</sub>) for <b>1</b> and its diluted sample (<b>2</b>) are 234.8(3) and 188.0(6) K, respectively, which are both higher than the reported value of 110 K for the complex <b>Dy</b><sub><b>2</b></sub><b>-hfac</b>. More interestingly, <b>1</b> exhibits a magnetic hysteresis opening when <i>T</i> < 2.5 K at zero field, while the hysteresis loops of <b>2</b> are closed at a zero dc field. This discrepancy is due to the weak intramolecular exchange coupling in <b>2</b>, which cannot overcome the QTM of the single Dy<sup>III</sup> ion. <i>Ab initio</i> calculations for <b>1</b> revealed that the charge distributions of the coordination atoms around Dy<sup>III</sup> ions were regulated and the intramolecular exchange coupling was indeed improved when the asymmetrical Htfc was employed as a ligand for the synthesis of this kind of Dy<sub>2</sub> SMM. Chemistry ; Ligand (biochemistry) ; Acetylacetone ; Crystallography ; Single-molecule magnet ; Dysprosium ; Relaxation (psychology) ; Ion ; Lanthanide ; Molecule ; Magnetization ; Stereochemistry ; Magnetic field ; Inorganic chemistry ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Jos C. M. Kistemaker | Anouk S. Lubbe | Ben L. Feringa
Source: Materials Chemistry Frontiers (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Exploring molecular motors The introduction of mechanical functions and controlled motion based on molecular motors and machines offers tremendous opportunities towards the design of dynamic molecular systems and responsive materials. Materials science ; Molecular motor ; Nanotechnology Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry ; Supramolecular Self-Assembly in Materials