jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuxin Wang | Shimei Li | Xiangling Ren | Shiping Yu | Xianwei Meng
Source: Journal of Nanobiotechnology (review, 2023-08-02)
Field: Materials Science — Biomaterials

Nano-engineering nanomedicines with customized functions for tumor treatment applications Nano-engineering with unique "custom function" capability has shown great potential in solving technical difficulties of nanomaterials in tumor treatment. Through tuning the size and surface properties controllablly, nanoparticles can be endoewd with tailored structure, and then the characteristic functions to improve the therapeutic effect of nanomedicines. Based on nano-engineering, many have been carried out to advance nano-engineering nanomedicine. In this review, the main research related to cancer therapy attached to the development of nanoengineering nanomedicines has been presented as follows. Firstly, therapeutic agents that target to tumor area can exert the therapeutic effect effectively. Secondly, drug resistance of tumor cells can be overcome to enhance the efficacy. Thirdly, remodeling the immunosuppressive microenvironment makes the therapeutic agents work with the autoimmune system to eliminate the primary tumor and then prevent tumor recurrence and metastasis. Finally, the development prospects of nano-engineering nanomedicine are also outlined. Nanomedicine ; Nano- ; Nanotechnology ; Engineering ; Computer science ; Materials science ; Nanoparticle ; Chemical engineering Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; RNA Interference and Gene Delivery
Authors: Rebecca Grieco | Olivera Lužanin | Diego Alván | Marta Liras | Robert Dominko | Nagaraj Patil | Jan Bitenc | Rebeca Marcilla
Source: Faraday Discussions (article, 2023-08-16)
Field: Materials Science — Materials Chemistry

A phenazine-based conjugated microporous polymer as a high performing cathode for aluminium–organic batteries One of the possible solutions to circumvent the sluggish kinetics, low capacity, and poor integrity of inorganic cathodes commonly used in rechargeable aluminium batteries (RABs) is the use of redox-active polymers as cathodes. They are not only sustainable materials characterised by their structure tunability, but also exhibit a unique ion coordination redox mechanism that makes them versatile ion hosts suitable for voluminous aluminium cation complexes, as demonstrated by the poly(quinoyl) family. Recently, phenazine-based compounds have been found to have high capacity, reversibility and fast redox kinetics in aqueous electrolytes because of the presence of a CN double bond. Here, we present one of the first examples of a phenazine-based hybrid microporous polymer, referred to as IEP-27-SR, utilized as an organic cathode in an aluminium battery with an AlCl<sub>3</sub>/EMIMCl ionic liquid electrolyte. The preliminary redox and charge storage mechanism of IEP-27-SR was confirmed by <i>ex situ</i> ATR-IR and EDS analyses. The introduction of phenazine active units in a robust microporous framework resulted in a remarkable rate capability (specific capacity of 116 mA h g<sup>-1</sup> at 0.5C with 77% capacity retention at 10C) and notable cycling stability, maintaining 75% of its initial capacity after 3440 charge-discharge cycles at 1C (127 days of continuous cycling). This superior performance compared to reported Al//n-type organic cathode RABs is attributed to the stable 3D porous microstructure and the presence of micro/mesoporosity in IEP-27-SR, which facilitates electrolyte permeability and improves kinetics. Phenazine ; Conjugated microporous polymer ; Microporous material ; Cathode ; Polymer ; Aluminium ; Materials science ; Conjugated system ; Chemical engineering ; Organic polymer ; Chemistry ; Organic chemistry ; Composite material ; Physical chemistry Covalent Organic Framework Applications ; Conducting polymers and applications ; Advanced Battery Materials and Technologies
Authors: Victor Fung | Michael J. Janik | Steven Crossley | Ya-Huei Cathy Chin | Aditya Savara
Source: The Journal of Physical Chemistry C (article, 2023-07-06)
Field: Materials Science — Materials Chemistry

Toward Understanding and Controlling Organic Reactions on Metal Oxide Catalysts Metal oxides have structurally complex surfaces on which a variety of adsorption site types can occur, including cation sites, anion sites, oxygen vacancy sites, and Brønsted acid sites. These sites can catalyze the catalytic transformation of organic molecules via diverse routes, thus enabling H abstraction, O abstraction, C–C bond formation, and other reactions. This Perspective provides an update on recent advances and future directions for various organic reactions on metal oxide catalyst surfaces, particularly for C–H activation of alkanes and for C–C bond formation with organic oxygenate reactants. We put emphasis on the molecular scale details, on the active site structures required to enable the formation of kinetically relevant transition states, energetic descriptors, as well as contemporary ideas to enable low activation energies. This progress has been enabled by specialized experiments and the increased capabilities of modern electronic structure calculations. Catalysis ; Oxide ; Chemistry ; Transition metal ; Adsorption ; Molecule ; Metal ; Organic reaction ; Chemical physics ; Nanotechnology ; Photochemistry ; Combinatorial chemistry ; Computational chemistry ; Materials science ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: Mehrdad Jalali | A. D. Dinga Wonanke | Christof Wöll
Source: Journal of Cheminformatics (article, 2023-10-11)
Field: Chemistry — Inorganic Chemistry

MOFGalaxyNet: a social network analysis for predicting guest accessibility in metal–organic frameworks utilizing graph convolutional networks Metal-organic frameworks (MOFs), are porous crystalline structures comprising of metal ions or clusters intricately linked with organic entities, displaying topological diversity and effortless chemical flexibility. These characteristics render them apt for multifarious applications such as adsorption, separation, sensing, and catalysis. Predominantly, the distinctive properties and prospective utility of MOFs are discerned post-manufacture or extrapolation from theoretically conceived models. For empirical researchers unfamiliar with hypothetical structure development, the meticulous crystal engineering of a high-performance MOF for a targeted application via a bottom-up approach resembles a gamble. For example, the precise pore limiting diameter (PLD), which determines the guest accessibility of any MOF cannot be easily inferred with mere knowledge of the metal ion and organic ligand. This limitation in bottom-up conceptual understanding of specific properties of the resultant MOF may contribute to the cautious industrial-scale adoption of MOFs.Consequently, in this study, we take a step towards circumventing this limitation by designing a new tool that predicts the guest accessibility-a MOF key performance indicator-of any given MOF from information on only the organic linkers and the metal ions. This new tool relies on clustering different MOFs in a galaxy-like social network, MOFGalaxyNet, combined with a Graphical Convolutional Network (GCN) to predict the guest accessibility of any new entry in the social network. The proposed network and GCN results provide a robust approach for screening MOFs for various host-guest interaction studies. Metal-organic framework ; Computer science ; Flexibility (engineering) ; Nanotechnology ; Data science ; Materials science ; Adsorption ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Tanmoy Maity | Pratibha Malik | Sumit Bawari | Soumya Ghosh | Jagannath Mondal | Ritesh Haldar
Source: Nature Communications (article, 2023-04-18)
Field: Chemistry — Inorganic Chemistry

Chemically routed interpore molecular diffusion in metal-organic framework thin films Transport diffusivity of molecules in a porous solid is constricted by the rate at which molecules move from one pore to the other, along the concentration gradient, i.e. by following Fickian diffusion. In heterogeneous porous materials, i.e. in the presence of pores of different sizes and chemical environments, diffusion rate and directionality remain tricky to estimate and adjust. In such a porous system, we have realized that molecular diffusion direction can be orthogonal to the concentration gradient. To experimentally determine this complex diffusion rate dependency and get insight of the microscopic diffusion pathway, we have designed a model nanoporous structure, metal-organic framework (MOF). In this model two chemically and geometrically distinct pore windows are spatially oriented by an epitaxial, layer-by-layer growth method. The specific design of the nanoporous channels and quantitative mass uptake rate measurements have indicated that the mass uptake is governed by the interpore diffusion along the direction orthogonal to the concentration gradient. This revelation allows chemically carving the nanopores, and accelerating the interpore diffusion and kinetic diffusion selectivity. Nanoporous ; Nanopore ; Materials science ; Diffusion ; Thermal diffusivity ; Molecular diffusion ; Porosity ; Nanotechnology ; Porous medium ; Chemical physics ; Chemical engineering ; Chemistry ; Composite material ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Dendrimers and Hyperbranched Polymers ; Catalytic Processes in Materials Science
Authors: Dipankar Roy | Chandan Patel
Source: Molecules (review, 2023-01-13)
Field: Chemistry — Spectroscopy

Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction The partition coefficients of drug and drug-like molecules between an aqueous and organic phase are an important property for developing new therapeutics. The predictive power of computational methods is used extensively to predict partition coefficients of molecules. The application of quantum chemical calculations is used to develop methods to develop structure-activity relationship models for such prediction, either based on molecular fragment methods, or via direct calculation of solvation free energy in solvent continuum. The applicability, merits, and shortcomings of these developments are revisited here. Quantum chemical ; Quantum ; Computational chemistry ; Computer science ; Chemistry ; Physics ; Quantum mechanics ; Molecule Analytical Chemistry and Chromatography ; Metabolomics and Mass Spectrometry Studies ; Chemical and Physical Properties in Aqueous Solutions
Authors: Federico J. Hernández | Jordan M. Cox | Jingbai Li | Rachel Crespo‐Otero | Steven A. Lopez
Source: The Journal of Organic Chemistry (article, 2023-04-06)
Field: Chemistry — Physical and Theoretical Chemistry

Multiconfigurational Calculations and Photodynamics Describe Norbornadiene Photochemistry Storing solar energy is a vital component of using renewable energy sources to meet the growing demands of the global energy economy. Molecular solar thermal (MOST) energy storage is a promising means to store solar energy with on-demand energy release. The light-induced isomerization reaction of norbornadiene (<b>NBD</b>) to quadricyclane (<b>QC</b>) is of great interest because of the generally high energy storage density (0.97 MJ kg<sup>-1</sup>) and long thermal reversion lifetime (<i>t</i><sub>1/2,300K</sub> = 8346 years). However, the mechanistic details of the ultrafast excited-state [2 + 2]-cycloaddition are largely unknown due to the limitations of experimental techniques in resolving accurate excited-state molecular structures. We now present a full computational study on the excited-state deactivation mechanism of <b>NBD</b> and its dimethyl dicyano derivative (<b>DMDCNBD</b>) in the gas phase. Our multiconfigurational calculations and nonadiabatic molecular dynamics simulations have enumerated the possible pathways with 557 S<sub>2</sub> trajectories of <b>NBD</b> for 500 fs and 492 S<sub>1</sub> trajectories of <b>DMDCNBD</b> for 800 fs. The simulations predicted the S<sub>2</sub> and S<sub>1</sub> lifetimes of <b>NBD</b> (62 and 221 fs, respectively) and the S<sub>1</sub> lifetime of <b>DMDCNBD</b> (190 fs). The predicted quantum yields of <b>QC</b> and <b>DCQC</b> are 10 and 43%, respectively. Our simulations also show the mechanisms of forming other possible reaction products and their quantum yields. Norbornadiene ; Chemistry ; Quadricyclane ; Excited state ; Potential energy ; Isomerization ; Photochemistry ; Chemical physics ; Computational chemistry ; Atomic physics ; Physics ; Organic chemistry Photochemistry and Electron Transfer Studies ; Organic Chemistry Cycloaddition Reactions ; Free Radicals and Antioxidants
Authors: Rodrigo P. Carvalho | Daniel Brandell | C. Moysés Araújo
Source: Energy storage materials (article, 2023-06-29)
Field: Materials Science — Materials Chemistry

An evolutionary-driven AI model discovering redox-stable organic electrode materials for alkali-ion batteries Data-driven approaches have been revolutionizing materials science and materials discovery in the past years. Especially when coupled with other computational physics methods, they can be applied in complex high-throughput schemes to discover novel materials, e.g. for batteries. In this direction, the present work provides a robust AI-driven framework, an AI model, to accelerate the discovery of novel organic-based materials for Li-, Na- and K-ion batteries. This platform is able to predict the open-circuit voltage of the respective battery and provide an initial assessment of the materials redox stability. The model was employed to screen 45 million small molecules in the search for novel high-potential cathodes, resulting in a proposed shortlist of 3202, 689 and 702 novel compounds for Li-, Na- and K-ion batteries, respectively, considering only the redox stable candidates. Organic radical battery ; Materials science ; Battery (electricity) ; Redox ; Cathode ; Electrode ; Nanotechnology ; Ion ; Alkali metal ; Voltage ; Work (physics) ; Combinatorial chemistry ; Computer science ; Electrical engineering ; Electrochemistry ; Physics ; Chemistry ; Organic chemistry ; Thermodynamics ; Physical chemistry ; Engineering Machine Learning in Materials Science ; Advancements in Battery Materials ; Advanced Battery Technologies Research
Authors: Nicodemo Di Pasquale | Aaron R. Finney | Joshua D. Elliott | Paola Carbone | Matteo Salvalaglio
Source: The Journal of Chemical Physics (article, 2023-04-04)
Field: Chemistry — Physical and Theoretical Chemistry

Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer We present the coupling of two frameworks-the pseudo-open boundary simulation method known as constant potential molecular dynamics simulations (CμMD), combined with quantum mechanics/molecular dynamics (QMMD) calculations-to describe the properties of graphene electrodes in contact with electrolytes. The resulting CμQMMD model was then applied to three ionic solutions (LiCl, NaCl, and KCl in water) at bulk solution concentrations ranging from 0.5 M to 6 M in contact with a charged graphene electrode. The new approach we are describing here provides a simulation protocol to control the concentration of electrolyte solutions while including the effects of a fully polarizable electrode surface. Thanks to this coupling, we are able to accurately model both the electrode and solution side of the double layer and provide a thorough analysis of the properties of electrolytes at charged interfaces, such as the screening ability of the electrolyte and the electrostatic potential profile. We also report the calculation of the integral electrochemical double layer capacitance in the whole range of concentrations analyzed for each ionic species, while the quantum mechanical simulations provide access to the differential and integral quantum capacitance. We highlight how subtle features, such as the adsorption of potassium graphene or the tendency of the ions to form clusters contribute to the ability of graphene to store charge, and suggest implications for desalination. Electrolyte ; Molecular dynamics ; Graphene ; Chemical physics ; Capacitance ; Materials science ; Differential capacitance ; Double layer (biology) ; Ionic bonding ; Electrostatics ; Electrode potential ; Electrode ; Ion ; Chemistry ; Nanotechnology ; Computational chemistry ; Physical chemistry ; Layer (electronics) Electrostatics and Colloid Interactions ; Nanopore and Nanochannel Transport Studies ; Membrane-based Ion Separation Techniques
Authors: Samia A. Kosa | Amna N. Khan | Basma Al-Johani | Layla A. Taib | M. Aslam | Wafa A. Bawazir | Abdul Hameed | M. Tahir Soomro
Source: Surfaces (article, 2023-11-06)
Field: Chemistry — Electrochemistry

Simple and Intelligent Electrochemical Detection of Ammonia over Cuprous Oxide Thin Film Electrode To realize simple and intelligent electrochemical ammonia (NH3) detection in water, highly dense colloidal copper nanoparticles (CuNPs) were prepared and subsequently deposited onto a glassy carbon electrode (GCE). The CuNPs/GCE was then placed in an oven at 60 °C to intelligently transform CuNPs into cuprous oxide (Cu2O) thin film. The colloidal CuNPs were characterized by ultraviolet-visible (UV-Vis) spectroscopy, whereas the fabricated Cu2O/GCE was subjected to Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM), and electrochemical impedance spectroscopy (EIS). The XRD of Cu2O/GCE showed the crystalline nature of the thermally converted Cu2O thin film, whereas XPS demonstrated that the thin film formed on the surface of GCE was primarily composed of Cu2O. The SEM images of Cu2O/GCE revealed Cu2O crystals with hexapod morphology. The EIS study exhibited substantially higher charger transfer activity of Cu2O/GCE compared to bare GCE. The drop coating of ammonia (NH3) solution onto Cu2O/GCE enabled the fabricated electrode to be utilized as an electrochemical sensor for NH3 detection in water. The cyclic voltammetric (CV) behavior of NH3/Cu2O/GCE was investigated in 0.1 M pH 7 phosphate buffer, which led to the formation of a copper-ammonia complex and revealed the nobility of the fabricated electrode. The square wave voltammetric (SWV) response was linear over the 10 µM and 1000 µM ranges with a detection limit of 6.23 µM and good reproducibility. The NH3/Cu2O/GCE displayed high selectivity for the detection of NH3 in the presence of various coexisting cations and anions in 0.1 M pH 7 phosphate buffer. The recovery of NH3 in the drinking water sample varied from 98.2% to 99.1%. X-ray photoelectron spectroscopy ; Materials science ; Dielectric spectroscopy ; Fourier transform infrared spectroscopy ; Thin film ; Scanning electron microscope ; Analytical Chemistry (journal) ; Electrode ; Electrochemistry ; Chemical engineering ; Chemistry ; Nanotechnology Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors ; Electrocatalysts for Energy Conversion
Authors: Xin Jin | Yuyang Zhang | Shixuan Du
Source: Fundamental Research (article, 2023-03-01)
Field: Materials Science — Materials Chemistry

Recent progress in the theoretical design of two-dimensional ferroelectric materials Two-dimensional (2D) ferroelectrics (FEs), which maintain stable electric polarization in ultrathin films, are a promising class of materials for the development of various miniature functional devices. In recent years, several 2D FEs with unique properties have been successfully fabricated through experiments. They have been found to exhibit some unique properties either by themselves or when they are coupled with other functional materials (e.g., ferromagnetic materials, materials with 5<i>d</i> electrons, etc.). As a result, several new types of 2D FE functional devices have been developed, exhibiting excellent performance. As a type of newly discovered 2D functional material, the number of 2D FEs and the exploration of their properties are still limited and this calls for further theoretical predictions. This review summarizes recent progress in the theoretical predictions of 2D FE materials and provides strategies for the rational design of 2D FE materials. The aim of this review is to provide guidelines for the design of 2D FE materials and related functional devices. Material Design ; Materials science ; Ferroelectricity ; Nanotechnology ; Rational design ; Ferromagnetism ; Polarization (electrochemistry) ; Density functional theory ; Engineering physics ; Computer science ; Optoelectronics ; Chemistry ; Physics ; Condensed matter physics ; Dielectric ; Composite material ; Computational chemistry Ferroelectric and Piezoelectric Materials ; Perovskite Materials and Applications ; Multiferroics and related materials
Authors: Abdullah Abdulhameed | Mohd Mahadi Halim | Izhal Abdul Halin
Source: Nanotechnology (review, 2023-03-15)
Field: Materials Science — Materials Chemistry

Dielectrophoretic alignment of carbon nanotubes: theory, applications, and future Carbon nanotubes (CNTs) are nominated to be the successor of several semiconductors and metals due to their unique physical and chemical properties. It has been concerning that the anisotropic and low controllability of CNTs impedes their adoption in commercial applications. Dielectrophoresis (DEP) is known as the electrokinetics motion of polarizable nanoparticles under the influence of nonuniform electric fields. The uniqueness of this phenomenon allows DEP to be employed as a novel method to align, assemble, separate, and manipulate CNTs suspended in liquid mediums. This article begins with a brief overview of CNT structure and production, with the emphasize on their electrical properties and response to electric fields. The DEP phenomenon as a CNT alignment method is demonstrated and graphically discussed, along with its theory, procedure, and parameters. We also discussed the side forces that arise in DEP systems and how they negatively or positively affect the CNT alignment. The article concludes with a brief review of CNT-based devices fabricated using DEP, as well as the method's limitations and future prospects. Materials science ; Carbon nanotube ; Nanotechnology ; Carbon fibers ; Engineering physics ; Composite material ; Engineering Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Nanopore and Nanochannel Transport Studies