jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dilpreet Singh | Supriya Ray
Source: Frontiers in Nanotechnology (article, 2023-08-30)
Field: Materials Science — Materials Chemistry

A short appraisal of nanodiamonds in drug delivery and targeting: recent advancements Nanodiamonds have emerged as a powerful tool in the field of drug delivery, offering exciting recent advancements and promising future prospects. Recent research has focused on enhancing drug loading efficiency, targeted delivery, and precision medicine using nanodiamonds. Strategies such as surface functionalization, polymer coatings, and encapsulation techniques have been optimized to improve drug loading, stability, and controlled release. Nanodiamonds have shown potential in targeted drug delivery through the incorporation of targeting ligands, enabling site-specific drug delivery and improved therapeutic outcomes. Additionally, nanodiamonds allow for combination therapy by carrying multiple drugs simultaneously, opening avenues for synergistic treatments. Stimuli-responsive nanodiamonds have been developed for precise and controlled drug release. Overcoming biological barriers, such as the blood-brain barrier, has been investigated by modifying nanodiamonds’ surfaces. Recent studies have highlighted innovative strategies for loading a variety of therapeutic cargoes onto nanodiamond platforms, including small molecules, proteins, nucleic acids, and even gene-editing tools. Future prospects include the integration of nanodiamonds with emerging technologies and addressing biocompatibility and safety concerns. Despite the need for further research and clinical studies, the recent advancements and future prospects of nanodiamonds in drug delivery suggest their potential to revolutionize the field and enhance patient care. Nanodiamond ; Nanotechnology ; Drug delivery ; Drug ; Nanomedicine ; Materials science ; Medicine ; Pharmacology ; Nanoparticle Diamond and Carbon-based Materials Research ; Polymer Surface Interaction Studies ; Nanoparticle-Based Drug Delivery
Authors: Nadja K. Singer | Katharina Schlögl | J. Patrick Zobel | Marko D. Mihovilovič | Leticia González
Source: The Journal of Physical Chemistry Letters (article, 2023-09-29)
Field: Materials Science — Materials Chemistry

Singlet and Triplet Pathways Determine the Thermal <i>Z</i>/<i>E</i> Isomerization of an Arylazopyrazole-Based Photoswitch Understanding the thermal isomerization mechanism of azobenzene derivatives is essential to designing photoswitches with tunable half-lives. Herein, we employ quantum chemical calculations, nonadiabatic transition state theory, and photosensitized experiments to unravel the thermal <i>Z</i>/<i>E</i> isomerization of a heteroaromatic azoswitch, the phenylazo-1,3,5-trimethylpyrazole. In contrast to the parent azobenzene, we predict two pathways to be operative at room temperature. One is a conventional ground-state reaction occurring via inversion of the aryl group, and the other is a nonadiabatic process involving intersystem crossing to the lowest-lying triplet state and back to the ground state, accompanied by a torsional motion around the azo bond. Our results illustrate that the fastest reaction rate is not controlled by the mechanism involving the lowest activation energy, but the size of the spin-orbit couplings at the crossing between the singlet and the triplet potential energy surfaces is also determinant. It is therefore mandatory to consider all of the multiple reaction pathways in azoswitches in order to predict experimental half-lives. Photoswitch ; Isomerization ; Singlet state ; Photochemistry ; Singlet fission ; Chemistry ; Thermal ; Triplet state ; Physics ; Organic chemistry ; Excited state ; Molecule ; Quantum mechanics ; Thermodynamics Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Luminescence and Fluorescent Materials
Authors: Moritz Bensberg | Markus Reiher
Source: Israel Journal of Chemistry (article, 2023-03-09)
Field: Materials Science — Materials Chemistry

Concentration‐Flux‐Steered Mechanism Exploration with an Organocatalysis Application Abstract Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be accessible by manual investigation. In general, exploration algorithms cannot uncover reaction networks exhaustively for feasibility reasons. They should therefore decide which part of a network is kinetically relevant under some external conditions given. Here, we propose an automated algorithm that identifies and explores kinetically accessible regions of a reaction network on the fly by explicit modeling of concentration fluxes through an (incomplete) reaction network that is emerging during automated first‐principles exploration. Key compounds are automatically identified and selected for the continuation of the exploration. As an example, we explore the reaction network of the multi‐component proline‐catalyzed Michael addition of propanal and nitropropene. Our algorithm provides a mechanistic picture of the Michael addition in unprecedented detail. Chemistry ; Mechanism (biology) ; Key (lock) ; Flux (metallurgy) ; Biochemical engineering ; Reaction mechanism ; Organocatalysis ; Network formation ; Component (thermodynamics) ; Reactive intermediate ; Computer science ; Catalysis ; Organic chemistry ; Enantioselective synthesis Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Computational Drug Discovery Methods
Authors: Larissa Schaper | Rochus Schmid
Source: Communications Chemistry (article, 2023-10-28)
Field: Chemistry — Inorganic Chemistry

Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed. However, to account for the finite size and surface effects affecting the phase transition mechanism, the simulation of non-periodic nanocrystallite (NC) models without the constraint of PBCs is an important alternative. In this study, we present an approach allowing the analysis and control of the volume of finite-size structures during MD simulations by a tetrahedral tessellation of the (deformed) NC's volume. The method allows for defining the current NC's volume during the simulation and manipulating it regarding a particular reference volume to compute free energies for the phase transformation via umbrella sampling. The application on differently sized DMOF-1 and DUT-128 NCs reveals flexible pore closing mechanisms without significant biasing of the transition pathway. The concept provides the theoretical foundation for further research on flexible materials regarding targeted initialization of the structural phase behavior to elucidate the underlying mechanism, which can be used to improve the applications of flexible materials by targeted controlling of the phase transition. Phase transition ; Materials science ; Molecular dynamics ; Phase (matter) ; Initialization ; Chemical physics ; Nanotechnology ; Volume (thermodynamics) ; Periodic boundary conditions ; Boundary value problem ; Statistical physics ; Computer science ; Condensed matter physics ; Chemistry ; Thermodynamics ; Physics ; Computational chemistry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Machine Learning in Materials Science
Authors: Yifei Han | Shahla Hosseini Bai | Stephen J. Trueman | Kourosh Khoshelham | Wiebke Kämper
Source: Precision Agriculture (article, 2023-04-18)
Field: Chemistry — Analytical Chemistry

Predicting the ripening time of ‘Hass’ and ‘Shepard’ avocado fruit by hyperspectral imaging Abstract Predicting the ripening time of avocado fruit accurately could improve fruit storage and decrease food waste. No reasonable method exists for predicting the postharvest ripening time of avocado fruit during transport, storage or retail display. Here, hyperspectral imaging ranging from 388 to 1005 nm with 462 bands was applied to 316 ‘Hass’ and 160 ‘Shepard’ mature, unripe avocado fruit to predict how many days it took for individual fruit to become ripe. Three models were developed using partial least squares regression (PLSR), deep convolutional neural network (DCNN) regression and DCNN classification. Our PLSR models provided coefficients of determination (R 2 ) of 0.76 and 0.50 and root mean squared errors (RMSE) of 1.20 and 1.13 days for ‘Hass’ and ‘Shepard’ fruit, respectively. The DCNN-based regression models produced similar results with R 2 of 0.77 and 0.59, and RMSEs of 1.43 and 0.94 days for ‘Hass’ and ‘Shepard’ fruit, respectively. The prediction accuracies and RMSEs from DCNN classification models, respectively, were 67.28% and 1.52 days for ‘Hass’ and 64.06% and 1.03 days for ‘Shepard’. Our study demonstrates that the spectral reflectance of the skin of mature, unripe ‘Hass’ and ‘Shepard’ fruit provides adequate information to predict ripening time and, thus, has the potential to improve postharvest processing and reduce postharvest losses of avocado fruit. Ripening ; Postharvest ; Partial least squares regression ; Horticulture ; Hyperspectral imaging ; Convolutional neural network ; Chemistry ; Botany ; Mathematics ; Biology ; Artificial intelligence ; Computer science ; Statistics Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Botanical Research and Applications
Authors: Subramani Krishnaraj Rajkishore | Krishnagounder Padmanaban Devadharshini | Ponnuraj Sathya Moorthy | V.S. Reddy Kiran Kalyan | R. Sunitha | M Prasanthrajan | M. Maheswari | K. S. Subramanian | N Sakthivel | Ruben Sakrabani
Source: Sustainability (article, 2023-07-12)
Field: Materials Science — Materials Chemistry

Novel Synthesis of Carbon Dots from Coconut Wastes and Its Potential as Water Disinfectant This paper presents a facile and effective method for the large-scale production of carbon dots (CDs) from diverse coconut wastes (fronds, husk and shell). On comparing two different methods, namely (i) hydrothermal carbonization and (ii) novel sequential synthesis processes (pyrolysis followed by sonication), the latter procedure recorded a higher recovery of CDs (14.0%) over the hydrothermal method (2.33%). Doping agents such as urea, polyethyleneimine (PEI) and hexamethylenetetramine (HMTA) were chosen at varying concentrations to synthesize surface-modified CDs (SMCDs) for enhanced antibacterial properties. Among these SMCDs, urea-doped CDs (1:1) @ 1000 ppm registered significantly higher cytotoxicity (20.6%) against Escherichia coli (E. coli). Subsequently, to assess the applicability of CDs as a disinfectant in water purification systems, two products, namely (i) CD-infused chitosan beads and (ii) pelletized CDs, were developed to ensure the immobilization of CDs. Studies with lab-scale prototypes have revealed that CDs infused chitosan beads reduced the colonies of E. coli from 5.41 × 102 CFU/mL (control group) to 2.16 × 102 CFU/mL, in comparison with pelletized CDs that decreased to 3.30 × 102 CFU/mL. The biosafety of CDs was assessed against Eisenia fetida for 21 days, and the observations revealed no mortality, even at 2000 ppm. Overall, this research demonstrated that a waste biomass can be effectively transformed into a novel water disinfectant. Furthermore, this scientific endeavor opens up research avenues to evolve advanced water purifiers using low-cost and eco-friendly nanomaterials. Disinfectant ; Chitosan ; Husk ; Portable water purification ; Hydrothermal carbonization ; Chemistry ; Hexamethylenetetramine ; Nuclear chemistry ; Urea ; Carbonization ; Pulp and paper industry ; Nanotechnology ; Materials science ; Organic chemistry ; Biology ; Adsorption Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: Matthew J. Cabral | Zibin Chen | Xiaozhou Liao
Source: Microstructures (article, 2023-10-16)
Field: Materials Science — Materials Chemistry

Scanning transmission electron microscopy for advanced characterization of ferroic materials Scanning Transmission electron microscopy (STEM) technologies have undergone significant advancements in the last two decades. Advancements in aberration-correction technology, ultra-high energy resolution monochromators, and state-of-the-art detectors/cameras have established STEM as an essential tool for investigating material chemistry and structure from the micro to the atomic scale. This characterization technique has been invaluable for understanding and characterizing the origins of ferroic material properties in next-generation advanced materials. Many unique properties of engineering materials, such as ferroelectricity, piezoelectricity, and ferromagnetism, are intricately linked to their atomic-scale composition and structure. STEM enables direct observation of these structural characteristics, establishing a link with macroscopic properties. In this perspective, we provide an overview of the application of advanced STEM techniques in investigating the origin of ferroic material properties, along with discussions on potential opportunities for further utilization of STEM techniques. Characterization (materials science) ; Scanning transmission electron microscopy ; Nanotechnology ; Materials science ; Engineering physics ; Piezoelectricity ; Ferroelectricity ; Transmission electron microscopy ; Optoelectronics ; Physics ; Composite material Electronic and Structural Properties of Oxides ; Advanced Electron Microscopy Techniques and Applications ; Ferroelectric and Piezoelectric Materials
Authors: Tianyu Zhang | Nuannuan Li | Ru Wang | Yiying Sun | Xiaoyan He | Xiaoyan Lu | Liuxiang Chu | Kaoxiang Sun
Source: Drug Delivery (article, 2023-03-15)
Field: Materials Science — Biomaterials

Enhanced therapeutic efficacy of doxorubicin against multidrug-resistant breast cancer with reduced cardiotoxicity Doxorubicin (DOX), a commonly used anti-cancer drug, is limited by its cardiotoxicity and multidrug resistance (MDR) of tumor cells. Epigallocatechin gallate (EGCG), a natural antioxidant component, can effectively reduce the cardiotoxicity of DOX. Meanwhile, EGCG can inhibit the expression of P-glycoprotein (P-gp) and reverse the MDR of tumor cells. In this study, DOX is connected with low molecular weight polyethyleneimine (PEI) via hydrazone bond to get the pH-sensitive PEI-DOX, which is then combined with EGCG to prevent the cardiotoxicity of DOX and reverse the MDR of cancer cells. In addition, folic acid (FA) modified polyethylene glycol (PEG) (PEG-FA) is added to get the targeted system PEI-DOX/EGCG/FA. The MDR reversal and targeting ability of PEI-DOX/EGCG/FA is performed by cytotoxicity and <i>in vivo</i> anti-tumor activity on multidrug resistant MCF-7 cells (MCF-7/ADR). Additionally, we investigate the anti-drug resistant mechanism by Western Blot. The ability of EGCG to reduce DOX cardiotoxicity is confirmed by cardiotoxicity assay. In conclusion, PEI-DOX/EGCG/FA can inhibit the expression of P-gp and reverse the MDR in tumor cells. It also shows the ability of remove oxygen free radicals effectively to prevent the cardiotoxicity of DOX. Cardiotoxicity ; Doxorubicin ; Pharmacology ; Multiple drug resistance ; Cytotoxicity ; P-glycoprotein ; In vivo ; Cancer cell ; Efflux ; Epigallocatechin gallate ; Chemistry ; Medicine ; Cancer research ; In vitro ; Chemotherapy ; Cancer ; Antioxidant ; Biochemistry ; Biology ; Internal medicine ; Antibiotics Nanoparticle-Based Drug Delivery ; Lanthanide and Transition Metal Complexes ; Metal complexes synthesis and properties
Authors: Xiongwei Yin | Erwin Adams | Ann Van Schepdael
Source: Journal of Separation Science (review, 2023-05-26)
Field: Chemistry — Spectroscopy

Overview of chromatographic and electrophoretic methods for the determination of branched‐chain amino acids The significance of branched-chain amino acids in diseases was clearly shown over the years. This review aims to describe the available techniques for their analytical determination. The article provides examples of the use of various analytical methods. The methods are divided into two categories: derivatization and non-derivatization approaches. Separation is achieved through different chromatography or capillary electrophoresis techniques and can be combined with different detectors such as flame ionization, ultraviolet, fluorescence, and mass spectrometry. It compares the application of various derivatization reagents or detection as such for different detectors. Derivatization ; Chromatography ; Capillary electrophoresis ; Chemistry ; Mass spectrometry ; Reagent ; Resolution (logic) ; Electrophoresis ; Organic chemistry ; Computer science Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Microfluidic and Capillary Electrophoresis Applications
Authors: Moon Sung Kang | Hee Jeong Jang | Hyo Jung Jo | Iruthayapandi Selestin Raja | Dong‐Wook Han
Source: Nanoscale Horizons (review, 2023-11-16)
Field: Materials Science — Materials Chemistry

MXene and Xene: promising frontier beyond graphene in tissue engineering and regenerative medicine The emergence of 2D nanomaterials (2D NMs), which was initiated by the isolation of graphene (G) in 2004, revolutionized various biomedical applications, including bioimaging and -sensing, drug delivery, and tissue engineering, owing to their unique physicochemical and biological properties. Building on the success of G, a novel class of monoelemental 2D NMs, known as Xenes, has recently emerged, offering distinct advantages in the fields of tissue engineering and regenerative medicine. In this review, we focus on the comparison of G and Xene materials for use in fabricating tissue engineering scaffolds. After a brief introduction to the basic physicochemical properties of these materials, recent representative studies are classified in terms of the engineered tissue, <i>i.e.</i>, bone, cartilage, neural, muscle, and skin tissues. We analyze several methods of improving the clinical potential of Xene-laden scaffolds using state-of-the-art fabrication technologies and innovative biomaterials. Despite the considerable advantages of Xene materials, critical concerns, such as biocompatibility, biodistribution and regulatory challenges, should be considered. This review and collaborative efforts should advance the field of Xene-based tissue engineering and enable innovative, effective solutions for use in future tissue regeneration. Regenerative medicine ; Tissue engineering ; Nanotechnology ; Graphene ; Drug delivery ; Isolation (microbiology) ; Nanomaterials ; Materials science ; Biomedical engineering ; Medicine ; Biology ; Bioinformatics ; Stem cell ; Cell biology MXene and MAX Phase Materials ; Graphene and Nanomaterials Applications ; Graphene research and applications
Authors: Hao Zhang | Wang Zhang | Bochuan Hu | Xiaohua Qin | Tianxiang Yi | Yayi Ye | Xiaowan Huang | Yang Song | Zhenyu Yang | Jieying Qian | Yunjiao Zhang
Source: Journal of Nanobiotechnology (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Precise pancreatic cancer therapy through targeted degradation of mutant p53 protein by cerium oxide nanoparticles Overall, CeO<sub>2</sub> NPs increasing ROS specifically in the mutp53 cancer cells displayed a specific therapeutic efficacy in mutp53 cancer and offered an effective solution to address the challenges posed by mutp53 degradation, as demonstrated in our present study. Pancreatic cancer ; Mutant ; Cerium oxide ; Degradation (telecommunications) ; Cancer therapy ; Cancer ; Nanoparticle ; Cancer research ; Chemistry ; Nanotechnology ; Medicine ; Oxide ; Internal medicine ; Biochemistry ; Materials science ; Computer science Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Yubing Xing | Kechen Tang | Jiang Wang | Kai Hu | Yani Xiao | Jianan Lyu | Junhao Li | Yutian Liu | Peng Zhou | Yonggao Yan | Dongwang Yang
Source: Applied Sciences (article, 2023-05-12)
Field: Materials Science — Materials Chemistry

High-Performance Wearable Bi2Te3-Based Thermoelectric Generator Wearable thermoelectric generators (w-TEGs) convert thermal energy into electrical energy to realize self-powering of intelligent electronic devices, thus reducing the burden of battery replacement and charging, and improving the usage time and efficiency of electronic devices. Through finite element simulation, this study successfully designed high-performance thermoelectric generator and made it into wearable thermoelectric module by adopting “rigid device—flexible connection” method. It was found that higher convective heat transfer coefficient (h) on cold-end leads to larger effective temperature difference (ΔTeff) and better power generation performance of device in typical wearable scenario. Meanwhile, at same h on the cold-end, longer TE leg length leads to larger ΔTeff established at both ends of device, larger device output power (Pout) and open-circuit voltage (Uoc). However, when the h increases to a certain level, optimization effect of increasing TE leg length on device power generation performance will gradually diminish. For devices with fixed temperature difference between two ends, longer TE leg length leads to higher resistance of TEGs, resulting in lower device Pout but slight increase in Uoc. Finally, sixteen 16 × 4 × 2 mm2 TEGs (L = 1.38 mm, W = 0.6 mm) and two modules were fabricated and tested. At hot end temperature Th = 33 °C and cold end temperature Tc = 30 °C, the actual maximum Pout of the TEG was about 0.2 mW, and the actual maximum Pout of the TEG module was about 1.602 mW, which is highly consistent with the simulated value. This work brings great convenience to research and development of wearable thermoelectric modules and provides new, environmentally friendly and efficient power solution for wearable devices. Thermoelectric generator ; Materials science ; Thermoelectric effect ; Generator (circuit theory) ; Electrical engineering ; Voltage ; Internal resistance ; Maximum power principle ; Battery (electricity) ; Energy harvesting ; Mechanical engineering ; Power (physics) ; Automotive engineering ; Optoelectronics ; Engineering ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Thermal Radiation and Cooling Technologies ; Innovative Energy Harvesting Technologies