jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kejie Chai | Runqiu Shen | Tingting Qi | Jianli Chen | Weike Su | An Su
Source: Processes (article, 2023-04-03)
Field: Chemistry — Organic Chemistry

Continuous-Flow Hydrogenation of Nitroaromatics in Microreactor with Mesoporous Pd@SBA-15 The hydrogenation of nitroaromatics to prepare aromatic amines plays a crucial role in the chemical industry. Traditional hydrogenation has the risk of hydrogen leakage from the equipment, and its catalyst has the disadvantage of being easily deactivated and difficult to recover. In this study, we designed an efficient and stable mesoporous catalyst, Pd@SBA-15, which was constructed by impregnating the nanopores of the mesoporous material SBA-15 with palladium nanoparticles. The catalyst was then filled in a micro-packed-bed reactor (MPBR) for continuous flow hydrogenation. The designed continuous flow hydrogenation system has two distinctive features. First, we used mesoporous Pd@SBA-15 instead of the traditional bulk Pd/C as the hydrogenation catalyst, which is more suitable for exposing the active sites of metal Pd and reducing the agglomeration of nanometals. The highly ordered porous structure enhances hydrogen adsorption and thus hydrogenation efficiency. Secondly, the continuous flow system allows for precise detection and control of the reaction process. The highly efficient catalysts do not require complex post-treatment recovery, which continues to operate for 24 h with barely any reduction in activity. Due to the high catalytic activity, the designed mesoporous Pd@SBA-15 showed excellent catalytic performance as a hydrogenation catalyst in a continuous flow system with 99% conversion of nitroaromatics in 1 min. This work provides insights into the rational design of hydrogenation systems in the chemical industry. Catalysis ; Mesoporous material ; Materials science ; Chemical engineering ; Microreactor ; Palladium ; Hydrogen ; Flow chemistry ; Chemistry ; Organic chemistry Nanomaterials for catalytic reactions ; Catalytic Processes in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Jian‐Hong Liao | Rhone P. Brocha Silalahi | Tzu‐Hao Chiu | C. W. Liu
Source: ACS Omega (article, 2023-08-15)
Field: Materials Science — Materials Chemistry

Locating Interstitial Hydrides in MH<sub>2</sub>@Cu<sub>14</sub> (M = Cu, Ag) Clusters by Single-Crystal X-ray Diffraction Two structures, [Cu<sub>15</sub>H<sub>2</sub>(S<sub>2</sub>CN<sup><i>n</i></sup>Bu<sub>2</sub>)<sub>6</sub>(C≡CPh)<sub>6</sub>][CuCl<sub>2</sub>] (<b>1</b>) and [AgH<sub>2</sub>Cu<sub>14</sub>{S<sub>2</sub>P(O<sup><i>i</i></sup>Pr)<sub>2</sub>}<sub>6</sub>(C≡CPh)<sub>6</sub>][PF<sub>6</sub>] (<b>2</b>), are characterized by X-ray crystallography with high-quality single crystals. The position of interstitial hydrides can be accurately located. In addition, the refinement of the hydrides with anisotropic displacement parameters (ADPs) was successful. The distances between the central atom and copper atoms, as well as the distances within the metal cages surrounding the hydrides, are analyzed and compared with similar MH<sub>2</sub>@Cu<sub>14</sub> (M = Cu, Ag, Pd) compounds. This work provides a thoughtful and accurate assessment of the considerations and challenges associated with anisotropic refinement for H atoms, particularly in X-ray data collection. Crystallography ; Single crystal ; Diffraction ; X-ray ; X-ray crystallography ; Copper ; Materials science ; Chemistry ; Physics ; Metallurgy ; Optics Nanocluster Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Chemistry and Materials
Authors: Arthi Devamanoharan | Vasu Veerapandy | Ponniah Vajeeston
Source: ACS Omega (article, 2023-03-30)
Field: Materials Science — Materials Chemistry

Structural, Electronic Properties, and Relative Stability Studies of Low-Energy Indium Oxide Polytypes Using First-Principles Calculations Materials made of indium oxide (In<sub>2</sub>O<sub>3</sub>) are now being used as a potential component of the next generation of computers and communication devices. Density functional theory is used to analyze the physical, electrical, and thermodynamical features of 12 low-energy bulk In<sub>2</sub>O<sub>3</sub> polytypes. The cubic structure In<sub>2</sub>O<sub>3</sub> is majorly used for many of the In<sub>2</sub>O<sub>3</sub>-based transparent conducting oxides. The objective of this study is to explore other new stable In<sub>2</sub>O<sub>3</sub> polytypes that may exist. The structural properties and stability studies are performed using the Vienna ab initio simulation package code. All the In<sub>2</sub>O<sub>3</sub> polytypes have semiconductive properties, according to electronic band structure investigations. The full elastic tensors and elastic moduli of all polytypes at 0 K are computed. Poisson's and Pugh's ratio confirms that all stable polytypes are ductile. The phonon and thermal properties including heat capacity are obtained for mechanically stable polytypes. For the first time, we report the Raman and infrared active modes of stable polytypes. Indium ; Materials science ; Phonon ; Raman spectroscopy ; Oxide ; Stability (learning theory) ; Structural stability ; Electronic structure ; Ab initio ; Density functional theory ; Condensed matter physics ; Optoelectronics ; Computational chemistry ; Chemistry ; Optics ; Physics ; Computer science ; Metallurgy ; Structural engineering ZnO doping and properties ; Ga2O3 and related materials ; Gas Sensing Nanomaterials and Sensors
Authors: Kun Yang | Keith Bryce | Tiankai Yao | Dong Zhao | Jie Lian
Source: Journal of the European Ceramic Society (article, 2023-09-26)
Field: Materials Science — Materials Chemistry

Chemical durability and corrosion-induced microstructure evolution of compositionally complex titanate pyrochlore waste forms with uranium incorporation Pyrochlore ; Durability ; Leaching (pedology) ; Materials science ; Microstructure ; Titanate ; Amorphous solid ; Corrosion ; Uranium ; Chemical engineering ; Radioactive waste ; Chemical composition ; Chemical reaction ; Passivation ; Calcium titanate ; Metallurgy ; Ceramic ; Nuclear chemistry ; Chemistry ; Composite material ; Crystallography ; Phase (matter) ; Geology Nuclear materials and radiation effects ; Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides
Authors: Yawei Zhao | Wen Zhong
Source: Molecules (article, 2023-12-09)
Field: Materials Science — Biomaterials

Recent Progress in Advanced Polyester Elastomers for Tissue Engineering and Bioelectronics Polyester elastomers are highly flexible and elastic materials that have demonstrated considerable potential in various biomedical applications including cardiac, vascular, neural, and bone tissue engineering and bioelectronics. Polyesters are desirable candidates for future commercial implants due to their biocompatibility, biodegradability, tunable mechanical properties, and facile synthesis and fabrication methods. The incorporation of bioactive components further improves the therapeutic effects of polyester elastomers in biomedical applications. In this review, novel structural modification methods that contribute to outstanding mechanical behaviors of polyester elastomers are discussed. Recent advances in the application of polyester elastomers in tissue engineering and bioelectronics are outlined and analyzed. A prospective of the future research and development on polyester elastomers is also provided. Bioelectronics ; Polyester ; Elastomer ; Biocompatibility ; Materials science ; Tissue engineering ; Nanotechnology ; Neural tissue engineering ; Biocompatible material ; Polymer science ; Biomedical engineering ; Composite material ; Engineering ; Biosensor Electrospun Nanofibers in Biomedical Applications ; biodegradable polymer synthesis and properties ; Advanced Sensor and Energy Harvesting Materials
Authors: Zhuluni Fang | Qingyang Zhou | Wenbo Zhang | Junyi Wang | Yihan Liu | Miao Yu | Yunfeng Qiu | Zhuo Ma | Shaoqin Liu
Source: Materials (article, 2023-12-10)
Field: Materials Science — Materials Chemistry

A Synergistic Antibacterial Study of Copper-Doped Polydopamine on Ti3C2Tx Nanosheets with Enhanced Photothermal and Fenton-like Activities In response to the trend of drug-resistant and super bacteria, the existing single antibacterial methods are not sufficient to kill bacteria, and the development of multifunctional antibacterial nanomaterials is urgent. Our study aims to construct copper-doped polydopamine-coated Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> (CuPDA@Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub>) with an enhanced photothermal property and Fenton-like activity. The nanocomposite hydrogel consisting of CuPDA@Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> and alginate can improve the antioxidant activity of two-dimensional MXene nanosheets by coating them with a thin layer of PDA nanofilm. Meanwhile, Cu ions are adsorbed through the coordination of PDA-rich oxygen-containing functional groups and amino groups. Calcium ions were further used to crosslink sodium alginate to obtain antibacterial hydrogel materials with combined chemotherapy and photothermal therapy properties. The photothermal conversion efficiency of CuPDA@Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> is as high as 57.7% and the antibacterial rate of <i>Escherichia coli</i> reaches 96.12%. The photothermal effect leads to oxidative stress in bacteria, increases cell membrane permeability, and a high amount of ROS and copper ions enter the interior of the bacteria, causing protein denaturation and DNA damage, synergistically leading to bacterial death. Our study involves a multifunctional synergistic antibacterial nanodrug platform, which is conducive to the development of high-performance antibacterial agents and provides important research ideas for solving the problem of drug-resistant bacteria. Photothermal therapy ; Antibacterial activity ; Photothermal effect ; Materials science ; Nanomaterials ; Nanocomposite ; Bacteria ; Copper ; Antioxidant ; Nanotechnology ; Chemical engineering ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Metallurgy MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Nanoplatforms for cancer theranostics
Authors: Nguyen Thi Thanh Tu | Tran Si Thanh | Phan Tứ Quý | Trần Thị Hà | Phan Thị Kim Thư | Nguyen Hong Bich | Le Van Thanh Sơn | Vo Thang Nguyen | Đào Ngọc Nhiệm | Phạm Khắc Liệu | Đinh Quang Khiếu
Source: Adsorption Science & Technology (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Trinary Component Adsorption of Methylene Blue, Methyl Orange, and Methyl Red from Aqueous Solution Using TiO<sub>2</sub>/Activated Carbon Porous TiO 2 /activated carbon (AC) material was synthesized by grafting peroxo-hydro titanium complexes to rice husk-derived activated carbon. It was found that the morphology of TiO 2 /AC consists of TiO 2 fine particles highly dispersed on the AC matrix. The obtained TiO 2 /AC composites with high surface area and a red shift exhibit an excellent adsorption performance in both single and trinary system toward methylene blue (MB), methyl orange (MO), and methyl red (MR). The isotherm models including extended Langmuir, P-factor, ideal adsorbed solution theory (IAST) for Langmuir, Freundlich, and Sips models were applied to study the adsorption equilibrium data of trinary solutions. It was found that IAST for Freundlich and Langmuir models were the most suitable one to describe the adsorption of the three dyes on TiO 2 /AC material. The high maximum adsorption capacities (mmol g -1 ) in single/trinary mixture were found as 0.452/0.340 for MB; 0.329/0.321 for MO; and 0.806/2.04 for MR. Moreover, the recyclability experiments showed that the adsorbent could be reused through photocatalytic self-cleaning for at least three cycles with stable capacity. Thus, the TiO 2 /AC can be effectively employed for the removal of dyes from industrial textile wastewater. Adsorption ; Methyl orange ; Activated carbon ; Chemistry ; Freundlich equation ; Methylene blue ; Langmuir ; Aqueous solution ; Langmuir adsorption model ; Chemical engineering ; Nuclear chemistry ; Photocatalysis ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Water Quality Monitoring and Analysis
Authors: Sigbjørn Løland Bore | Francesco Paesani
Source: ChemRxiv (preprint, 2023-05-14)
Field: Materials Science — Materials Chemistry

Realistic phase diagram of water from "first principles" data-driven quantum simulations Since the experimental characterization of the low-pressure region of the phase diagram of water in the early 1900s, scientists have been on a quest to understand the thermodynamic stability of ice polymorphs on the molecular level. In this study, we demonstrate that combining the MB-pol data-driven many-body potential for water, which was rigorously derived from “first principles” and exhibits chemical accuracy, with advanced enhanced-sampling algorithms, which correctly describe the quantum nature of molecular motion and thermodynamic equilibria, enables computer simulations of the phase diagram of water with an unprecedented level of realism. Besides providing unique insights into how enthalpic, entropic, and nuclear quantum effects shape the free-energy landscape of water, we demonstrate that recent progress in data-driven many-body potentials and simulation algorithms has effectively opened the door to realistic computational studies of complex molecular systems, thus bridging the gap between experiments and simulations. Phase diagram ; Bridging (networking) ; Statistical physics ; Molecular dynamics ; Quantum ; Diagram ; Stability (learning theory) ; Computer science ; Thermodynamic integration ; Physics ; Phase (matter) ; Quantum mechanics ; Machine learning Machine Learning in Materials Science ; Phase Equilibria and Thermodynamics ; Theoretical and Computational Physics
Authors: Ruibin Liu | Erik Antonio Vázquez-Montelongo | Shuhua Ma | Jana Shen
Source: Journal of Chemical Information and Modeling (article, 2023-07-18)
Field: Chemistry — Organic Chemistry

Quantum Descriptors for Predicting and Understanding the Structure–Activity Relationships of Michael Acceptor Warheads Predictive modeling and understanding of chemical warhead reactivities have the potential to accelerate targeted covalent drug discovery. Recently, the carbanion formation free energies as well as other ground-state electronic properties from density functional theory (DFT) calculations have been proposed as predictors of glutathione reactivities of Michael acceptors; however, no clear consensus exists. By profiling the thiol-Michael reactions of a diverse set of singly- and doubly-activated olefins, including several model warheads related to afatinib, here we reexamined the question of whether low-cost electronic properties can be used as predictors of reaction barriers. The electronic properties related to the carbanion intermediate were found to be strong predictors, e.g., the change in the C<sub>β</sub> charge accompanying carbanion formation. The least expensive reactant-only properties, the electrophilicity index, and the C<sub>β</sub> charge also show strong rank correlations, suggesting their utility as quantum descriptors. A second objective of the work is to clarify the effect of the β-dimethylaminomethyl (DMAM) substitution, which is incorporated in the warheads of several FDA-approved covalent drugs. Our data suggest that the β-DMAM substitution is cationic at neutral pH in solution and promotes acrylamide's intrinsic reactivity by enhancing the charge accumulation at C<sub>α</sub> upon carbanion formation. In contrast, the inductive effect of the β-trimethylaminomethyl substitution is diminished due to steric hindrance. Together, these results reconcile the current views of the intrinsic reactivities of acrylamides and contribute to large-scale predictive modeling and an understanding of the structure-activity relationships of Michael acceptors for rational TCI design. Carbanion ; Chemistry ; Steric effects ; Electrophile ; Computational chemistry ; Electrophilic substitution ; Michael reaction ; Stereochemistry ; Organic chemistry Click Chemistry and Applications ; Chemical Reaction Mechanisms ; Synthesis and Biological Evaluation
Authors: J.A.R. Schmidt | Emma H. Wolpert | Grace M. Sparrow | Erin R. Johnson | Kim E. Jelfs
Source: Crystal Growth & Design (article, 2023-10-24)
Field: Chemistry — Organic Chemistry

Effect of [ <i>n</i> ]-Helicene Length on Crystal Packing Chiral π-conjugated organic molecules hold potential for emerging technologies as they are capable of introducing novel functionalities into electronic devices owing to their strong chiroptical properties. However, capitalizing on chiral molecules for electronic devices is reliant on their molecular packing-a factor that impacts their charge-transport properties. The solid-state behavior of molecules is sensitive to subtle differences in molecular interactions, chirality, and shape, but these relationships are not fully understood. Here, we employ crystal structure prediction (CSP) as a tool to probe the lattice-energy landscape for a family of chiral organic molecules: [<i>n</i>]helicenes, where <i>n</i> ranges from 3 to 12. Our results show excellent agreement between the CSP landscapes and experimentally reported structures. By analyzing the packing motifs within the polymorph landscapes, we begin to develop an understanding of how helicene length affects the shape and π-π stacking interactions seen in the polymorphs. Furthermore, we propose how helicene length can be used as a tool to design new functional organic electronics. Helicene ; Stacking ; Molecule ; Chemical physics ; Chirality (physics) ; Conjugated system ; Organic electronics ; Crystal (programming language) ; Materials science ; Nanotechnology ; Chemistry ; Crystallography ; Polymer ; Chiral symmetry ; Organic chemistry ; Physics ; Computer science Synthesis and Properties of Aromatic Compounds ; Advanced NMR Techniques and Applications ; Photochromic and Fluorescence Chemistry
Authors: Akshay Subramanian | Kevin P. Greenman | Alexis Gervaix | Tzuhsiung Yang | Rafael Gómez‐Bombarelli
Source: Digital Discovery (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Automated patent extraction powers generative modeling in focused chemical spaces Automated patent mining creates domain-specific datasets of molecular structures for generative modeling with limited human intervention. Generative grammar ; Extraction (chemistry) ; Computer science ; Artificial intelligence ; Biochemical engineering ; Natural language processing ; Process engineering ; Chemistry ; Engineering ; Chromatography Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Yan‐Yu Zhu | Tianyang Ding | Xu Zhang | Yanan Zhou | Jiahui Yu | Xin Li | Han–Wen Zheng | Zhen‐Gang Sun | Cheng‐Qi Jiao
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Noncovalent induced circular dichroism sensors based on a chiral metal–organic framework: chiral induction synthesis, quantitative enantioselective sensing and noncovalent sensing mechanism A chiral MOF was designed for enantioselective sensing of chiral tryptophan and aromatic amino alcohols, and the sensing mechanism as well as chiral induction synthesis of enantioenriched MOFs were also investigated. Enantioselective synthesis ; Circular dichroism ; Non-covalent interactions ; Combinatorial chemistry ; Mechanism (biology) ; Chemistry ; Materials science ; Nanotechnology ; Stereochemistry ; Organic chemistry ; Molecule ; Catalysis ; Hydrogen bond Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Crystallography and molecular interactions
Authors: Sangsoo Shin | Hyeongyun Song | Y.S. Shin | Jaegeun Lee | Tae Hoon Seo
Source: Nanomaterials (article, 2023-12-26)
Field: Materials Science — Materials Chemistry

Bayesian Optimization of Wet-Impregnated Co-Mo/Al2O3 Catalyst for Maximizing the Yield of Carbon Nanotube Synthesis Multimetallic catalysts have demonstrated their high potential for the controlled synthesis of carbon nanotubes (CNTs), but their development requires a more complicated optimization than that of monometallic catalysts. Here, we employed Bayesian optimization (BO) to optimize the preparation of Co-Mo/Al<sub>2</sub>O<sub>3</sub> catalyst using wet impregnation, with the goal of maximizing carbon yield in the chemical vapor deposition (CVD) synthesis of CNTs. In the catalyst preparation process, we selected four parameters to optimize: the weight percentage of metal, the ratio of Co to Mo in the catalyst, the drying temperature, and the calcination temperature. We ran two parallel BO processes to compare the performance of two types of acquisitions: expected improvement (EI), which does not consider noise, and one-shot knowledge gradient (OKG), which takes noise into account. As a result, both acquisition functions successfully optimized the carbon yield with similar performance. The result suggests that the use of EI, which has a lower computational load, is acceptable if the system has sufficient robustness. The investigation of the contour plots showed that the addition of Mo has a negative effect on carbon yield. Carbon nanotube ; Catalysis ; Calcination ; Yield (engineering) ; Materials science ; Chemical vapor deposition ; Chemical engineering ; Carbon fibers ; Metal ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry ; Metallurgy ; Composite number Carbon Nanotubes in Composites ; Machine Learning in Materials Science ; Graphene research and applications
Authors: Marco Fronzi | Roger D. Amos | Rika Kobayashi
Source: Nanomaterials (article, 2023-06-09)
Field: Materials Science — Materials Chemistry

Evaluation of Machine Learning Interatomic Potentials for Gold Nanoparticles—Transferability towards Bulk We analyse the efficacy of machine learning (ML) interatomic potentials (IP) in modelling gold (Au) nanoparticles. We have explored the transferability of these ML models to larger systems and established simulation times and size thresholds necessary for accurate interatomic potentials. To achieve this, we compared the energies and geometries of large Au nanoclusters using VASP and LAMMPS and gained better understanding of the number of VASP simulation timesteps required to generate ML-IPs that can reproduce the structural properties. We also investigated the minimum atomic size of the training set necessary to construct ML-IPs that accurately replicate the structural properties of large Au nanoclusters, using the LAMMPS-specific heat of the Au147 icosahedral as reference. Our findings suggest that minor adjustments to a potential developed for one system can render it suitable for other systems. These results provide further insight into the development of accurate interatomic potentials for modelling Au nanoparticles through machine learning techniques. Nanoclusters ; Transferability ; Interatomic potential ; Icosahedral symmetry ; Nanoparticle ; Molecular dynamics ; Computer science ; Materials science ; Colloidal gold ; Nanotechnology ; Chemical physics ; Machine learning ; Chemistry ; Computational chemistry ; Crystallography Machine Learning in Materials Science ; Nanocluster Synthesis and Applications ; Computational Drug Discovery Methods