jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Susan Jyakhwo | Nikita Serov | Andrei Dmitrenko | Vladimir V. Vinogradov
Source: Small (article, 2023-09-28)
Field: Materials Science — Biomaterials

Machine Learning Reinforced Genetic Algorithm for Massive Targeted Discovery of Selectively Cytotoxic Inorganic Nanoparticles Nanoparticles (NPs) have been employed as drug delivery systems (DDSs) for several decades, primarily as passive carriers, with limited selectivity. However, recent publications have shed light on the emerging phenomenon of NPs exhibiting selective cytotoxicity against cancer cell lines, attributable to distinct metabolic disparities between healthy and pathological cells. This study revisits the concept of NPs selective cytotoxicity, and for the first time proposes a high-throughput in silico screening approach to massive targeted discovery of selectively cytotoxic inorganic NPs. In the first step, this work trains a gradient boosting regression model to predict viability of NP-treated cell lines. The model achieves mean cross-validation (CV) Q2 = 0.80 and root mean square error (RMSE) of 13.6. In the second step, this work develops a machine learning (ML) reinforced genetic algorithm (GA), capable of screening >14 900 candidates/min, to identify the best-performing selectively cytotoxic NPs. As proof-of-concept, DDS candidates for the treatment of liver cancer are screened on HepG2 and hepatocytes cell lines resulting in Ag NPs with selective toxicity score of 42%. This approach opens the door for clinical translation of NPs, expanding their therapeutic application to a wider range of chemical space of NPs and living organisms such as bacteria and fungi. Cytotoxicity ; Cytotoxic T cell ; In silico ; Boosting (machine learning) ; Nanotechnology ; Nanoparticle ; Drug discovery ; High-throughput screening ; Algorithm ; Computational biology ; Chemistry ; Computer science ; Materials science ; Machine learning ; Bioinformatics ; Biology ; In vitro ; Biochemistry ; Gene Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications ; Nanoparticles: synthesis and applications
Authors: Zhongwei Yang | Xiaoyu Zhang | Jian Zhang | Hong Liu | Xin Yu
Source: Advanced Energy and Sustainability Research (article, 2023-09-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Application of Biomass‐Based Nanomaterials in Energy The utilization of biomass as a sustainable and renewable resource for nanomaterial synthesis has received considerable attention in recent years. Through the efficient utilization of biomass waste, opportunities for energy production, energy conversion, and the fabrication of nanomaterials can be maximized. The combination of biomass‐based nanomaterials with additional nanomaterials makes the composite system have more remarkable performance, which further facilitates the transformation procedure of biomass‐based nanomaterials for applications. This comprehensive review provides an overview of the preparation and applications of biomass‐based nanomaterials. The preparation section covers a range of methods for synthesizing biomass‐based nanomaterials, including biomass‐based carbonaceous nanomaterials, biomass‐based carbon nitride nanomaterials, nanomaterials derived from biomass templates, biomass‐based nanomaterials as carriers, and the use of biomass for metal ion reduction. The applications section explores the diverse applications of biomass‐based nanomaterials, such as hydrogen production, carbon dioxide reduction, batteries, and supercapacitors. The unique properties and advantages of biomass‐based nanomaterials in each application are discussed. The conclusion summarizes the current progress and presents future perspectives for the development and utilization of biomass‐based nanomaterials. This review emphasizes the potential of biomass as a valuable and sustainable source for nanomaterial synthesis, opening up promising opportunities in various fields. Nanomaterials ; Biomass (ecology) ; Renewable energy ; Nanotechnology ; Materials science ; Environmental science ; Engineering ; Ecology Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Nanomaterials for catalytic reactions
Authors: Satoshi Maeda | Yu Harabuchi | Hiroki Hayashi | Tsuyoshi Mita
Source: Annual Review of Physical Chemistry (review, 2023-01-31)
Field: Materials Science — Materials Chemistry

Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method Predicting the whole process of a chemical reaction while solving kinetic equations presents an opportunity to realize an on-the-fly kinetic simulation that directly discovers chemical reactions with their product yields. Such a simulation avoids the combinatorial explosion of reaction patterns to be examined by narrowing the search space based on the kinetic analysis of the reaction path network, and would open a new paradigm beyond the conventional two-step approach, which requires a reaction path network prior to performing a kinetic simulation. The authors addressed this issue and developed a practical method by combining the artificial force induced reaction method with the rate constant matrix contraction method. Two algorithms are available for this purpose: a forward mode with reactants as the input and a backward mode with products as the input. This article first numerically verifies these modes for known reactions and then demonstrates their application to the actual reaction discovery. Finally, the challenges of this method and the prospects for ab initio reaction discovery are discussed. Ab initio ; Kinetic energy ; Reaction rate ; Path (computing) ; Computer science ; Elementary reaction ; Chemical reaction ; Reaction rate constant ; Reaction ; Statistical physics ; Computational chemistry ; Chemistry ; Biological system ; Physics ; Classical mechanics ; Kinetics ; Organic chemistry Machine Learning in Materials Science ; Fuel Cells and Related Materials ; Computational Drug Discovery Methods
Authors: Yasunori Minami | Nao Matsuyama | Yasuo Takeichi | Ryota Watanabe | Siby Mathew | Yumiko Nakajima
Source: Communications Chemistry (article, 2023-01-24)
Field: Chemistry — Organic Chemistry

Depolymerization of robust polyetheretherketone to regenerate monomer units using sulfur reagents Super engineering plastics, high-performance thermoplastic resins such as polyetheretherketone, and polyphenylene sulfide have been utilized in industries, owing to their high thermal stability and mechanical strength. However, their robustness hinders their depolymerization to produce monomers and low-weight molecules. Presently, chemical recycling for most super engineering plastics remains relatively unexplored. Herein, we report the depolymerization of insoluble polyetheretherketone using sulfur nucleophiles via carbon-oxygen bond cleavages to form benzophenone dithiolate and hydroquinone. Treatment with organic halides converted only the former products to afford various dithiofunctionalized benzophenones. The depolymerization proceeded as a solid-liquid reaction in the initial phase. Therefore, this method was not affected by the shape of polyetheretherketone, e.g., pellets or films. Moreover, this depolymerization method was applicable to carbon- or glass fiber-enforced polyetheretherketone material. The depolymerized product, dithiofunctionalized benzophenones, could be converted into diiodobenzophenone, which was applicable to the polymerization. Depolymerization ; Monomer ; Sulfur ; Reagent ; Polymer chemistry ; Polymer science ; Chemistry ; Materials science ; Organic chemistry ; Polymer Chemical Synthesis and Reactions ; Carbon dioxide utilization in catalysis ; Synthesis and properties of polymers
Authors: Muhammad Atif Khan | Faizan Ramzan | Muhammad Ali | Muhammad Zubair | Muhammad Qasim Mehmood | Yehia Massoud
Source: Nanomaterials (review, 2023-02-20)
Field: Materials Science — Materials Chemistry

Emerging Two-Dimensional Materials-Based Electrochemical Sensors for Human Health and Environment Applications Two-dimensional materials (2DMs) have been vastly studied for various electrochemical sensors. Among these, the sensors that are directly related to human life and health are extremely important. Owing to their exclusive properties, 2DMs are vastly studied for electrochemical sensing. Here we have provided a selective overview of 2DMs-based electrochemical sensors that directly affect human life and health. We have explored graphene and its derivatives, transition metal dichalcogenide and MXenes-based electrochemical sensors for applications such as glucose detection in human blood, detection of nitrates and nitrites, and sensing of pesticides. We believe that the areas discussed here are extremely important and we have summarized the prominent reports on these significant areas together. We believe that our work will be able to provide guidelines for the evolution of electrochemical sensors in the future. MXenes ; Human health ; Electrochemistry ; Nanotechnology ; Materials science ; Graphene ; Human life ; Electrochemical gas sensor ; Biochemical engineering ; Computer science ; Chemistry ; Electrode ; Medicine ; Engineering MXene and MAX Phase Materials ; 2D Materials and Applications ; Graphene research and applications
Authors: Haihui Lan | Luyang Wang | Runze He | Shuyi Huang | Jinqiu Yu | Jinming Guo | Jingrui Luo | Yiling Li | Jinyang Zhang | Jiaxin Lin | Shunping Zhang | Mengqi Zeng | Lei Fu
Source: Nature Communications (article, 2023-11-09)
Field: Materials Science — Materials Chemistry

2D quasi-layered material with domino structure Interlayer coupling strength dichotomizes two-dimensional (2D) materials into layered and non-layered types. Traditionally, they can be regarded as atomic layers intrinsically linked via van der Waals (vdW) forces or covalent bonds, oriented orthogonally to their growth plane. In our work, we report a material system that differentiates from layered and non-layered materials, termed quasi-layered domino-structured (QLDS) materials, effectively bridging the gap between these two typical categories. Considering the skewed structure, the force orthogonal to the 2D QLDS-GaTe growth plane constitutes a synergistic blend of vdW forces and covalent bonds, with neither of them being perpendicular to the 2D growth plane. This unique amalgamation results in a force that surpasses that in layered materials, yet is weaker than that in non-layered materials. Therefore, the lattice constant contraction along this unique orientation can be as much as 7.7%, tantalizingly close to the theoretical prediction of 10.8%. Meanwhile, this feature endows remarkable anisotropy, second harmonic generation enhancement with a staggering susceptibility of 394.3 pm V<sup>-1</sup>. These findings endow further applications arranged in nonlinear optics, sensors, and catalysis. van der Waals force ; Covalent bond ; Anisotropy ; Materials science ; Perpendicular ; Domino ; Nonlinear system ; Nanotechnology ; Chemical physics ; Optics ; Physics ; Chemistry ; Catalysis ; Geometry ; Molecule 2D Materials and Applications ; Topological Materials and Phenomena ; MXene and MAX Phase Materials
Authors: Shunsuke Kato | Akira Onoda | Ulrich Schwaneberg | Takashi Hayashi
Source: Journal of the American Chemical Society (article, 2023-03-09)
Field: Chemistry — Organic Chemistry

Evolutionary Engineering of a Cp*Rh(III) Complex-Linked Artificial Metalloenzyme with a Chimeric β-Barrel Protein Scaffold Evolutionary engineering of our previously reported Cp*Rh(III)-linked artificial metalloenzyme was performed based on a DNA recombination strategy to improve its catalytic activity toward C(sp<sup>2</sup>)-H bond functionalization. Improved scaffold design was achieved with α-helical cap domains of fatty acid binding protein (FABP) embedded within the β-barrel structure of nitrobindin (NB) as a chimeric protein scaffold for the artificial metalloenzyme. After optimization of the amino acid sequence by directed evolution methodology, an engineered variant, designated NB<sup>HLH1</sup>(Y119A/G149P) with enhanced performance and enhanced stability was obtained. Additional rounds of metalloenzyme evolution provided a Cp*Rh(III)-linked NB<sup>HLH1</sup>(Y119A/G149P) variant with a >35-fold increase in catalytic efficiency (<i>k</i><sub>cat</sub>/<i>K</i><sub>M</sub>) for cycloaddition of oxime and alkyne. Kinetic studies and MD simulations revealed that aromatic amino acid residues in the confined active-site form a hydrophobic core which binds to aromatic substrates adjacent to the Cp*Rh(III) complex. The metalloenzyme engineering process based on this DNA recombination strategy will serve as a powerful method for extensive optimization of the active-sites of artificial metalloenzymes. Chemistry ; Protein engineering ; Directed evolution ; Stereochemistry ; Active site ; Enzyme kinetics ; Catalysis ; Combinatorial chemistry ; DNA ; Enzyme ; Biochemistry Cyclopropane Reaction Mechanisms ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis
Authors: Domen Paul | Miran Mozetič | Rok Zaplotnik | Gregor Primc | Denis Đonlagić | Alenka Vesel
Source: Materials (review, 2023-02-21)
Field: Materials Science — Materials Chemistry

A Review of Recombination Coefficients of Neutral Oxygen Atoms for Various Materials Relevant data on heterogeneous surface recombination of neutral oxygen atoms available in the scientific literature are reviewed and discussed for various materials. The coefficients are determined by placing the samples either in non-equilibrium oxygen plasma or its afterglow. The experimental methods used to determine the coefficients are examined and categorized into calorimetry, actinometry, NO titration, laser-induced fluorescence, and various other methods and their combinations. Some numerical models for recombination coefficient determination are also examined. Correlations are drawn between the experimental parameters and the reported coefficients. Different materials are examined and categorized according to reported recombination coefficients into catalytic, semi-catalytic, and inert materials. Measurements from the literature of the recombination coefficients for some materials are compiled and compared, along with the possible system pressure and material surface temperature dependence of the materials' recombination coefficient. A large scattering of results reported by different authors is discussed, and possible explanations are provided. Recombination ; Afterglow ; Oxygen ; Materials science ; Thermodynamics ; Analytical Chemistry (journal) ; Atomic physics ; Chemistry ; Physics ; Organic chemistry Catalytic Processes in Materials Science ; Plasma Diagnostics and Applications ; Laser-induced spectroscopy and plasma
Authors: Charly Tsapi Tedjeuguim | Stanley Numbonui Tasheh | Julius Numbonui Ghogomu
Source: Advances in Materials Science and Engineering (article, 2023-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study Here, we report the findings from a study on the charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) and some of its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at the B3LYP-D/6-311G (d,p) level of theory, while the time-dependent density functional theory (TD-DFT) was carried out at the CAM-B3LYP/6-311G (d,p) level. The results show that the energy gaps of all the studied compounds range from 3.933 to 4.645 eV. INH3 and INH4 have the lowest electron and hole reorganization energies (i.e., 0.409 and 0.634 eV, respectively) and can thus be classified as moderate electron and hole-carrying materials for organic light-emitting diode (OLED) applications. TD-DFT computations demonstrate that an extension of the conjugation (in INH2 and INH3) increases the oscillator strength, improving the NLO response. According to the NLO data, INH2 and INH3 have higher static isotropic polarizabilities (38.509 and 37.986 × 10−24 esu, respectively) and second hyperpolarizabilities (54.440 and 57.598 × 10−36 esu, respectively), while INH4 and INH13 have higher first hyperpolarizability values (11.944 and 10.939 × 10−30 esu, respectively). The results reveal that INH derivatives with different groups are viable alternatives for OLED and NLO applications. Hyperpolarizability ; Density functional theory ; Materials science ; OLED ; Oscillator strength ; Electron ; Nonlinear optical ; Computational chemistry ; Physical chemistry ; Molecular physics ; Nonlinear system ; Nanotechnology ; Physics ; Chemistry ; Quantum mechanics ; Spectral line Nonlinear Optical Materials Research ; Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Studies
Authors: Ping Zhang | Zhihao Lou | Lingyun Gong | Zhuozhao Wu | Xuanjie Chen | Weihang Xu | Yiqi Wang | Jie Xu | Z. Dashevsky | Feng Gao
Source: Energies (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

Development and Applications of Thermoelectric Oxide Ceramics and Devices Thermoelectric materials have gained wide attention to realize multilevel efficient energy management to alleviate the increasingly severe energy crisis. Oxide ceramics were well-explored as potential thermoelectric candidates because of their outstanding merits, including abundance, eco-friendliness, high-temperature stability, and chemical stability. In this work, we aim to provide a comprehensive summary of the diversified state-of-the-art oxide ceramics and establish the links between composition designing, preparation process, structural characteristics, and properties to summarize the underlying chemistry and physics mechanism of band engineering, doping, composited with the second phase, defects engineering, and entropy engineering. Furthermore, advanced device design and applications such as thermoelectric modules, miniature generators, sensors, and coolers were reviewed. Ultimately, the challenges and future perspective of oxides ceramics for the device design and thermoelectric applications in the development of energy harvesting technology have been prospected. Thermoelectric effect ; Ceramic ; Thermoelectric materials ; Materials science ; Nanotechnology ; Thermoelectric generator ; Oxide ; Engineering physics ; Mechanical engineering ; Process engineering ; Systems engineering ; Engineering ; Physics Advanced Thermoelectric Materials and Devices ; Perovskite Materials and Applications ; Gas Sensing Nanomaterials and Sensors
Authors: Cristina Caruso | Annalisa Cardellini | Martina Crippa | Daniele Rapetti | Giovanni M. Pavan
Source: The Journal of Chemical Physics (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

<i>Time</i>SOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra Many molecular systems and physical phenomena are controlled by local fluctuations and microscopic dynamical rearrangements of the constitutive interacting units that are often difficult to detect. This is the case, for example, of phase transitions, phase equilibria, nucleation events, and defect propagation, to mention a few. A detailed comprehension of local atomic environments and of their dynamic rearrangements is essential to understand such phenomena and also to draw structure-property relationships useful to unveil how to control complex molecular systems. Considerable progress in the development of advanced structural descriptors [e.g., Smooth Overlap of Atomic Position (SOAP), etc.] has certainly enhanced the representation of atomic-scale simulations data. However, despite such efforts, local dynamic environment rearrangements still remain difficult to elucidate. Here, exploiting the structurally rich description of atomic environments of SOAP and building on the concept of time-dependent local variations, we developed a SOAP-based descriptor, TimeSOAP (τSOAP), which essentially tracks time variations in local SOAP environments surrounding each molecule (i.e., each SOAP center) along ensemble trajectories. We demonstrate how analysis of the time-series τSOAP data and of their time derivatives allows us to detect dynamic domains and track instantaneous changes of local atomic arrangements (i.e., local fluctuations) in a variety of molecular systems. The approach is simple and general, and we expect that it will help shed light on a variety of complex dynamical phenomena. Soap bubble ; Soap film ; SOAP ; Statistical physics ; Variety (cybernetics) ; Molecular dynamics ; Nucleation ; Phase (matter) ; Physics ; Computer science ; Biological system ; Chemical physics ; Mechanics ; Quantum mechanics ; Artificial intelligence ; Thermodynamics Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Chung‐Kai Chang | Ting-Rong Ko | Tsai-Yu Lin | Yen‐Chun Lin | Hyun Jung Yu | Jong Suk Lee | Yi‐Pei Li | Heng‐Liang Wu | Dun‐Yen Kang
Source: Communications Chemistry (article, 2023-06-10)
Field: Chemistry — Inorganic Chemistry

Mixed-linker strategy for suppressing structural flexibility of metal-organic framework membranes for gas separation Structural flexibility is a critical issue that limits the application of metal-organic framework (MOF) membranes for gas separation. Herein we propose a mixed-linker approach to suppress the structural flexibility of the CAU-10-based (CAU = Christian-Albrechts-University) membranes. Specifically, pure CAU-10-PDC membranes display high separation performance but at the same time are highly unstable for the separation of CO<sub>2</sub>/CH<sub>4</sub>. A partial substitution (30 mol.%) of the linker PDC with BDC significantly improves its stability. Such an approach also allows for decreasing the aperture size of MOFs. The optimized CAU-10-PDC-H (70/30) membrane possesses a high separation performance for CO<sub>2</sub>/CH<sub>4</sub> (separation factor of 74.2 and CO<sub>2</sub> permeability of 1,111.1 Barrer under 2 bar of feed pressure at 35°C). A combination of in situ characterization with X-ray diffraction (XRD) and diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy, as well as periodic density functional theory (DFT) calculations, unveils the origin of the mixed-linker approach to enhancing the structural stability of the mixed-linker CAU-10-based membranes during the gas permeation tests. Membrane ; Linker ; Permeation ; Gas separation ; Fourier transform infrared spectroscopy ; Materials science ; Barrer ; Chemical engineering ; Diffraction ; Metal-organic framework ; Chemistry ; Computer science ; Physical chemistry ; Engineering ; Optics ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Covalent Organic Framework Applications