jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Luis Barroso-Luque | Peichen Zhong | Julia H. Yang | Fengyu Xie | Tina Chen | Bin Ouyang | Gerbrand Ceder
Source: Physical review. B./Physical review. B (article, 2022-10-12)
Field: Materials Science — Materials Chemistry

Cluster expansions of multicomponent ionic materials: Formalism and methodology The cluster expansion (CE) method has seen continuous and increasing use in the study of configuration-dependent properties of crystalline materials. The original development of the CE method along with the underlying mathematical formalism and assumptions was focused on the study of metallic alloys. Since then the methodology has been actively and successfully used in the study of ionic materials as well. In this work, we present a cohesive reformulation of the mathematical formalism underlying the CE method based on a synthesis of its original formulation, several additions and extensions that have been proposed since, and a revised representation of its constituent mathematical objects. We then proceed to describe some of the formal implications of using the methodology for charge-neutral configurations in ionic systems. In particular, we discuss the reduction of the size of configuration spaces and the resulting linear dependencies that arise among correlation functions that span the larger unconstrained configuration space. Additionally, we explore the effects of long-range electrostatic interactions. We also demonstrate how the previously proposed use of a point electrostatic term successfully accounts for the majority of the longer-range electrostatic interactions, and leaves the cluster expansion terms to capture mostly short-range interactions. Finally, we present and discuss a variety of recently developed methodologies, including training structure selection, oxidation state assignment, structure mapping, and regression algorithms, that are necessary to address these formal mathematical notions for a practical implementation of the CE method in the study of multicomponent ionic materials. Ionic bonding ; Formalism (music) ; Computer science ; Coupled cluster ; Cluster (spacecraft) ; Statistical physics ; Cluster expansion ; Algorithm ; Ion ; Molecule ; Physics ; Thermodynamics ; Quantum mechanics Machine Learning in Materials Science ; Ionic liquids properties and applications ; X-ray Diffraction in Crystallography
Authors: Viktor Zaverkin | David Holzmüller | Ingo Steinwart | Johannes Kästner
Source: Digital Discovery (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Exploring chemical and conformational spaces by batch mode deep active learning Batch active learning allows the efficient generation of powerful training sets in chemistry and materials science. Active learning (machine learning) ; Computer science ; Batch processing ; Mode (computer interface) ; Deep learning ; Artificial intelligence ; Chemistry ; Human–computer interaction ; Programming language Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Machine Learning and Algorithms
Authors: M. Mostafa | Mostafa Ismail | Jehan M. Morsy | Hany M. Hassanin | Marwa M. Abdelrazek
Source: Polymer Bulletin (article, 2022-05-09)
Field: Materials Science — Biomaterials

Synthesis, characterization, anticancer, and antioxidant activities of chitosan Schiff bases bearing quinolinone or pyranoquinolinone and their silver nanoparticles derivatives Abstract In this work, new chitosan-based Schiff bases were synthesized by the reaction of chitosan with quinolinone and pyranoquinolinone giving CSQ , and CSP , respectively. The novel Chitosan Schiff bases were grafted on silver nanoparticles providing CSQ/Ag , CSP/Ag structures. Characterization of isolated compounds was carried out by FT-IR, TGA, XRD, SEM, and TEM. The target compounds CSQ , CSP , CSQ/Ag , and CSP/Ag were evaluated as antitumor agents against three cancer cell lines, liver (HepG-2), colon (HCT-116), and breast (MCF-7). Compound CSQ/Ag disclosed potent cytotoxic effect with IC 50 values in the range of 41.9–55.1 μg/ml in comparison with 5-fluorouracil against different cancer cell lines. Besides, the antioxidant activity of chitosan and its quinolinone and pyranoquinolinone analogues was assessed as radical scavengers versus 1,1-diphenyl-2-picrylhydrazyl radicals (DPPH%). The compound CSQ/Ag emerged as the most active member in scavenging the DPPH radicals. The obtained findings proved that the new Schiff bases/silver nanoparticles of chitosan showed higher antiproliferative and antioxidant activities than the blank CS and would be highly applicable in biomedical fields. Graphical abstract Chitosan ; DPPH ; Antioxidant ; Chemistry ; Nuclear chemistry ; Radical ; Schiff base ; Combinatorial chemistry ; Nanoparticle ; Silver nanoparticle ; Organic chemistry ; Polymer chemistry ; Materials science ; Nanotechnology Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Metal complexes synthesis and properties
Authors: Qi Cao | Jie Zhang | Huibin Zhang | Junzhou Xu | Renchao Che
Source: Journal of Advanced Ceramics (article, 2022-02-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dual-surfactant templated hydrothermal synthesis of CoSe2 hierarchical microclews for dielectric microwave absorption Abstract Cobalt diselenide (CoSe 2 ) hierarchical clew-like structure is synthesized via a dual-surfactant templated hydrothermal process, and for the first time, its microwave absorption capability has been established. Specifically, the as-synthesized hierarchical interconnected structure is assembled by numerous dense nanobelts. Meticulous tuning of the synthetic conditions which could influence the hierarchical architecture indicates that, in this system, cetyltrimethylammonium bromide (CTAB) plays a dominate role of “balling” while protonated diethylenetriamine (DETA) plays the role of “stringing”. As a novel absorbent, the microwave absorption performance of CoSe 2 microstructure is evaluated in 2–18 GHz band. Particularly, 3D hierarchical CoSe 2 microclews exhibit superior minimum reflection loss of −26.93 dB at 7.28 GHz and effective absorption bandwidth of 3.72 GHz, which are ∼120% and ∼104% higher than those of simple CoSe 2 nanosheets, respectively. Such drastic enhancement could be attributed to the large specific surface area, and more dissipation channels and scattering sites enabled by the unique clew-like microstructure. The versatile dual-surfactant templated assembly of hierarchical CoSe 2 microstructure, along with its appreciable dielectric microwave absorption performance, provides new inspirations in developing novel microwave absorbents for mitigation of electromagnetic pollution. Microstructure ; Microwave ; Reflection loss ; Materials science ; Absorption (acoustics) ; Hydrothermal circulation ; Nanotechnology ; Hydrothermal synthesis ; Chemical engineering ; Dielectric ; Optoelectronics ; Composite material ; Telecommunications ; Computer science Electromagnetic wave absorption materials ; Flame retardant materials and properties
Authors: Yuhan Gu | Yuanyuan Guo | Na Gao | Yan Fang | Chen Xu | Guiming Hu | Mengxue Guo | Yaxing Ma | Yunfei Zhang | Jun Zhou | Yanlin Luo | Haifeng Zhang | Qiang Wen | Hai–Ling Qiao
Source: Oncogene (article, 2022-03-21)
Field: Chemistry — Spectroscopy

The proteomic characterization of the peritumor microenvironment in human hepatocellular carcinoma The tumor microenvironment (TME) was usually studied in tumor tissue and in relation to only tumor progression, with little involved in occurrence, recurrence and metastasis of tumor. Thus, a new concept "peritumor microenvironment (PME)" was proposed in the proteomic characterization of peritumor liver tissues in human hepatocellular carcinoma (HCC). The PME for occurrence (PME-O) and progression (PME-P) were almost totally different at proteome composition and function. Proteins for occurrence and progression rarely overlapped and crossed. Immunity played a central role in PME-O, whereas inflammation, angiogenesis and metabolism were critical in PME-P. Proteome profiling identified three PME subtypes with different features of HCC. Thymidine phosphorylase (TYMP) was validated as an antiangiogenic target in an orthotopic HCC mouse model. Overall, the proteomic characterization of the PME revealed that the entire processes of HCC occurrence and progression differ substantially. These findings could enable advances in cancer biology, diagnostics and therapeutics. Biology ; Hepatocellular carcinoma ; Cancer research ; Computational biology Advanced Proteomics Techniques and Applications ; Glycosylation and Glycoproteins Research ; Ubiquitin and proteasome pathways
Authors: Mazhar Salim Al Zoubi | Raed M. Al‐Zoubi
Source: Critical Reviews in Oncology/Hematology (review, 2022-04-03)
Field: Materials Science — Biomaterials

Nanomedicine tactics in cancer treatment: Challenge and hope Defeating cancer is the ultimate challenge and goal of oncologists, facing various obstacles along with finding effective anti-cancer therapies and understanding drug delivery mechanisms. Additionally, the translation of the experimental findings to the clinical outcomes such as specificity, delivery, toxicity, clearance, and bioavailability is another health concern. Nanomedicine is a branch of nanotechnology that has been drastically developed in the last decades. Due to the fact of various nanomaterial formulas, different nanomedicine drug delivery tactics have been developed as anti-cancer therapies. The most effective and less toxic approaches involved the active targeting drug delivery tactic, which relies on the recognition of the drug nanoparticle carriers and the cell surface marker. Accordingly, FDA approved such a group of nanomedicine drug delivery systems while other formulas are still under the clinical trial phases. Nanomedicine is showing a bright future in the treatment of cancer. Oncologists learned from cancer research the possible drug resistance that could be developed. Consequently, researchers need to be prepared for the possible adverse effect of the nanomedicine approach. Nanomedicine ; Medicine ; Drug delivery ; Drug ; Cancer ; Clinical trial ; Cancer therapy ; Pharmacology ; Nanotechnology ; Internal medicine ; Nanoparticle ; Materials science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Ajit Das | Sourav Mondal | Kamala Mandy Hansda | Mrinal Kanti Adak | Debasis Dhak
Source: Applied Catalysis A General (review, 2022-11-10)
Field: Chemistry — Organic Chemistry

A critical review on the role of carbon supports of metal catalysts for selective catalytic hydrogenation of chloronitrobenzenes Nanomaterial-based catalyst ; Catalysis ; Heteroatom ; Carbon fibers ; Catalytic hydrogenation ; Materials science ; Carbon nanotube ; Nanotechnology ; Graphene ; Chemistry ; Organic chemistry ; Composite number Nanomaterials for catalytic reactions ; Ammonia Synthesis and Nitrogen Reduction ; Environmental remediation with nanomaterials
Authors: Zhuxiu Zhang | Baolin Yang | Bingjie Zhang | Mifen Cui | Jihai Tang | Xu Qiao
Source: Nature Communications (article, 2022-04-29)
Field: Chemistry — Inorganic Chemistry

Type II porous ionic liquid based on metal-organic cages that enables l-tryptophan identification Porous liquids with chemical separation properties are quite well-studied in general, but there is only a handful of reports in the context of identification and separation of non-gaseous molecules. Herein, we report a Type II porous ionic liquid composed of coordination cages that exhibits exceptional selectivity towards L-tryptophan (L-Trp) over other aromatic amino acids. A previously known class of anionic organic-inorganic hybrid doughnut-like cage (HD) is dissolved in trihexyltetradecylphosphonium chloride (THTP_Cl). The resulting liquid, HD/THTP_Cl, is thereby composed of common components, facile to prepare, and exhibit room temperature fluidity. The permanent porosity is manifested by the high-pressure isotherm for CH<sub>4</sub> and modeling studies. With evidence from time-dependent amino acid uptake, competitive extraction studies and molecular dynamic simulations, HD/THTP_Cl exhibit better selectivity towards L-Trp than other solid state sorbents, and we attribute it to not only the intrinsic porosity of HD but also the host-guest interactions between HD and L-Trp. Specifically, each HD unit is filled with nearly 5 L-Trp molecules, which is higher than the L-Trp occupation in the structure unit of other benchmark metal-organic frameworks. Ionic liquid ; Tryptophan ; Molecule ; Porosity ; Chemistry ; Selectivity ; Context (archaeology) ; Extraction (chemistry) ; Metal-organic framework ; Ionic bonding ; Amino acid ; Metal ; Inorganic chemistry ; Crystallography ; Chemical engineering ; Organic chemistry ; Ion ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Ionic liquids properties and applications ; Supramolecular Chemistry and Complexes
Authors: Priyanka Sarkar | Ipsita Hazra Chowdhury | Surya Das | Sk. Manirul Islam
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Recent trends in covalent organic frameworks (COFs) for carbon dioxide reduction The review provides a concise report on various types of COFs, current trends, their application in CO 2 reduction via photochemical, electrochemical and photo coupled electrochemical pathways. Electrochemistry ; Reduction (mathematics) ; Covalent bond ; Electrochemical reduction of carbon dioxide ; Carbon dioxide ; Chemistry ; Carbon fibers ; Nanotechnology ; Materials science ; Organic chemistry ; Electrode ; Catalysis ; Carbon monoxide ; Physical chemistry Covalent Organic Framework Applications ; CO2 Reduction Techniques and Catalysts ; Advanced Photocatalysis Techniques
Authors: Tianhao Wu | Quanli Ke | Mei Lu | Pengyun Pan | Ying Zhou | Zhenyu Gu | Guokai Cui | Hanfeng Lu
Source: Catalysts (article, 2022-05-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advances in Carbon-Silica Composites: Preparation, Properties, and Applications The thermal catalytic conversion of biomass is currently a prevalent method for producing activated carbon with superb textural properties and excellent adsorption performance. However, activated carbon suffers severely from its poor thermal stability, which can easily result in spontaneous burning. In contrast, silica material is famed for its easy accessibility, high specific surface area, and remarkable thermal stability; however, its broader applications are restricted by its strong hydrophilicity. Based on this, the present review summarizes the recent progress made in carbon-silica composite materials, including the various preparation methods using diverse carbon (including biomass resources) and silica precursors, their corresponding structure–function relationship, and their applications in adsorption, insulation, batteries, and sensors. Through their combination, the drawbacks of the individual materials are circumvented while their original advantages are maintained. Finally, several bottlenecks existing in the field of carbon-silica composites, from synthesis to applications, are discussed in this paper, and possible solutions are given accordingly. Materials science ; Carbon fibers ; Adsorption ; Thermal stability ; Composite number ; Biomass (ecology) ; Reinforced carbon–carbon ; Composite material ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering Supercapacitor Materials and Fabrication ; Graphene research and applications ; Mesoporous Materials and Catalysis
Authors: Jacob B. Holmes | Viktoriia Liu | Bethany G. Caulkins | E. Hilario | Rittik K. Ghosh | Victoria N. Drago | Robert Young | Jennifer A. Romero | Adam D. Gill | Paul M. Bogie | Joana Paulino | Xiao-Ling Wang | Gwladys Rivière | Yuliana K. Bosken | Jochem Struppe | Alia Hassan | Jevgeni Guidoulianov | Barbara Perrone | Frédéric Mentink‐Vigier | Chia‐en A. Chang | Joanna Long | Richard J. Hooley | Timothy C. Mueser | Michael F. Dunn | Leonard J. Mueller
Source: Proceedings of the National Academy of Sciences (article, 2022-01-07)
Field: Materials Science — Materials Chemistry

Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate NMR-assisted crystallography-the integrated application of solid-state NMR, X-ray crystallography, and first-principles computational chemistry-holds significant promise for mechanistic enzymology: by providing atomic-resolution characterization of stable intermediates in enzyme active sites, including hydrogen atom locations and tautomeric equilibria, NMR crystallography offers insight into both structure and chemical dynamics. Here, this integrated approach is used to characterize the tryptophan synthase α-aminoacrylate intermediate, a defining species for pyridoxal-5'-phosphate-dependent enzymes that catalyze β-elimination and replacement reactions. For this intermediate, NMR-assisted crystallography is able to identify the protonation states of the ionizable sites on the cofactor, substrate, and catalytic side chains as well as the location and orientation of crystallographic waters within the active site. Most notable is the water molecule immediately adjacent to the substrate β-carbon, which serves as a hydrogen bond donor to the ε-amino group of the acid-base catalytic residue βLys87. From this analysis, a detailed three-dimensional picture of structure and reactivity emerges, highlighting the fate of the L-serine hydroxyl leaving group and the reaction pathway back to the preceding transition state. Reaction of the α-aminoacrylate intermediate with benzimidazole, an isostere of the natural substrate indole, shows benzimidazole bound in the active site and poised for, but unable to initiate, the subsequent bond formation step. When modeled into the benzimidazole position, indole is positioned with C3 in contact with the α-aminoacrylate C<sup>β</sup> and aligned for nucleophilic attack. Here, the chemically detailed, three-dimensional structure from NMR-assisted crystallography is key to understanding why benzimidazole does not react, while indole does. Protonation ; Chemistry ; Tryptophan synthase ; Tryptophan ; Stereochemistry ; Crystallography ; Biochemistry ; Organic chemistry ; Amino acid Enzyme Structure and Function ; Protein Structure and Dynamics ; Metabolomics and Mass Spectrometry Studies
Authors: Mohammed A. Alkhalifah | Muhammad Yar | Imene Bayach | Nadeem S. Sheikh | Khurshid Ayub
Source: Materials (article, 2022-10-22)
Field: Chemistry — Inorganic Chemistry

Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study Continuous studies are being carried out to explore new methods and carrier surfaces for target drug delivery. Herein, we report the covalent triazine framework C<sub>6</sub>N<sub>6</sub> as a drug delivery carrier for fluorouracil (FU) and nitrosourea (NU) anti-cancer drugs. FU and NU are physiosorbed on C<sub>6</sub>N<sub>6</sub> with adsorption energies of -28.14 kcal/mol and -27.54 kcal/mol, respectively. The outcomes of the non-covalent index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses reveal that the FU@C<sub>6</sub>N<sub>6</sub> and NU@C<sub>6</sub>N<sub>6</sub> complexes were stabilized through van der Waals interactions. Natural bond order (NBO) and electron density difference (EDD) analyses show an appreciable charge transfer from the drug and carrier. The FU@C<sub>6</sub>N<sub>6</sub> complex had a higher charge transfer (-0.16 e<sup>-</sup>) compared to the NU@C<sub>6</sub>N<sub>6</sub> complex (-0.02 e<sup>-</sup>). Frontier molecular orbital (FMO) analysis reveals that the adsorption of FU on C<sub>6</sub>N<sub>6</sub> caused a more pronounced decrease in the HOMO-LUMO gap (E<sub>H-L</sub>) compared to that of NU. The results of the FMO analysis are consistent with the NBO and EDD analyses. The drug release mechanism was studied through dipole moments and pH effects. The highest decrease in adsorption energy was observed for the FU@C<sub>6</sub>N<sub>6</sub> complex in an acidic medium, which indicates that FU can easily be off-loaded from the carrier (C<sub>6</sub>N<sub>6</sub>) to a target site because the cancerous cells have a low pH compared to a normal cell. Thus, it may be concluded that C<sub>6</sub>N<sub>6</sub> possesses the therapeutic potential to act as a nanocarrier for FU to treat cancer. Furthermore, the current study will also provide motivation to the scientific community to explore new surfaces for drug delivery applications. Drug delivery ; Fluorouracil ; Covalent bond ; Covalent organic framework ; Pharmacology ; Chemistry ; Drug ; Anticancer drug ; Nanotechnology ; Materials science ; Medicine ; Cancer ; Organic chemistry ; Internal medicine Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Covalent Organic Framework Applications
Authors: Sonika Sonika | Sushil Kumar Verma | Siddhartha Samanta | Ankit Kumar Srivastava | Sonali Biswas | Rim M. Alsharabi | Shailendra Rajput
Source: Advances in Materials Science and Engineering (article, 2022-08-24)
Field: Materials Science — Polymers and Plastics

Conducting Polymer Nanocomposite for Energy Storage and Energy Harvesting Systems Conducting polymers (CPs) have received a lot of attention because of their unique advantages over popular materials, such as universal and tunable electrical conductivity, simple invention approach, high mechanical strength, low weight, low price, and ease of processing. Polymer nanocomposites have been enthusiastically explored as superlative energy generators for low-power-consuming electronic strategies and confirmed progressive surface area, electronic conductivity, and amazing electrochemical behaviour through expanding the opportunity of utilization. The hybridization of conducting polymer with inorganic hybrid and organic nanomaterials also resulted in multifunctional hybrid nanocomposites with better capabilities in a variety of devices, including sensors, energy storage, energy harvesting, and defensive devices. The capability and assistance of modern advancements for the development of multifunctional nanomaterials/nanocomposites have been presented, as well as the approaches for producing nanostructured CPs. The mechanisms underlying their electrical conductivity, and ways for modifying their properties, are investigated. The ongoing research towards generating superior CP-based nanomaterials is also discussed. This assessment focuses on the important schemes involved in the scientific and industrial use of polymeric materials and nanocomposites intended for the scheme and manufacture of energy strategies such as solar cells, rechargeable batteries, supercapacitors, and energy cells, as well as the waiting problems and their prospects. Materials science ; Nanomaterials ; Nanocomposite ; Supercapacitor ; Energy storage ; Nanotechnology ; Energy harvesting ; Polymer ; Conductive polymer ; Polymer nanocomposite ; Electrochemistry ; Energy (signal processing) ; Power (physics) ; Composite material ; Electrode Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication