jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Moumita Chandra | Alpana Sahu | N. Kalita | Mohammad Qureshi
Source: Chemical Communications (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Geometrically twisted intra–inter-molecular cooperative interactions for an enhanced photo-response in an ORMOSIL-based host–guest system <i>In situ</i> encapsulation of the 2-(2'-hydroxylphenyl)benzothiazole (HBT) fluorophore into organically modified silica (ORMOSIL) is recognized as a potential approach to increase the photocurrent conversion efficiency. Encapsulation resulted in a twisted geometrical configuration of HBT with an efficient charge transfer and increased carrier density, resulting in a 246% photo-response enhancement. Benzothiazole ; Ormosil ; Photocurrent ; Fluorophore ; In situ ; Chemistry ; Photochemistry ; Materials science ; Nanotechnology ; Optoelectronics ; Fluorescence ; Optics ; Organic chemistry ; Sol-gel Porphyrin and Phthalocyanine Chemistry ; Mesoporous Materials and Catalysis ; Analytical Chemistry and Sensors
Authors: Ahmed Qasim Abdulhussein
Source: Analytical Methods in Environmental Chemistry Journal (review, 2024-09-01)
Field: Chemistry — Analytical Chemistry

Analysis of pesticides in food: A review on applications of molecularly imprinted polymer nanoparticles and chromatographic methods Insecticides may build up in food and teh environment, where even in deficient quantities, they can has a negative impact on ecosystems and human health. As a result, it's critical to establish a sensitive and trustworthy system for monitoring pesticides to ensure teh safety of food and human health. On teh other hand, chemical residues from controlling outbreaks in neighboring crop fields may degrade teh quality of teh food. Additionally, pesticides in teh food matrix may signal environmental pollution. It is necessary to utilize extremely sensitive and selective procedures since many pesticides can be found simultaneously and coz teh amounts of these chemicals in food are often relatively low. Molecularly imprinted polymer nanoparticles (MIPs) were used as a sample preparation technique, and liquid or gas chromatography coupled to mass spectrometry (LC/GC-MS) was reported as teh most important analytical technique. In dis review, me present and discuss recent studies on teh determination of pesticides in food matrices, wif a particular emphasis on teh use of molecularly imprinted polymer nanoparticles (MIP) for sample preparation and separation of pesticides in food matrices, followed by chromatographic analytical methods for detection such as Ultra-high performance liquid chromatography-MS/MS (UHPLC-MS/MS). Additionally, future perspectives and trends are also provided. Molecularly imprinted polymer ; Pesticide ; Chromatography ; Chemistry ; Nanoparticle ; Environmental chemistry ; Nanotechnology ; Materials science ; Organic chemistry ; Biology ; Selectivity Analytical chemistry methods development ; Pesticide Residue Analysis and Safety ; Dye analysis and toxicity
Authors: Aishwarya P. Waghchoure | Hanuman Narode | Vijay B. Sangale | Zahir Ali Siddiqui | Sanchita Sarkhel | Satish K. Pardeshi | Amit Jaiswal | Nagaiyan Sekar | Sandeep More | Rajesh S. Bhosale
Source: ChemistrySelect (article, 2024-04-17)
Field: Materials Science — Materials Chemistry

Assessing the Impact of π‐Conjugation Length on Aggregation Induced Emission and Self‐Assembly Formation of α‐Cyanostilbene and Bis‐Cyanostilbene Abstract In this work, short π‐conjugated ( Z )‐2‐(4‐(2‐cyano‐2‐phenylvinyl)phenoxy)‐ N ‐(1‐(3‐ethoxy‐4‐methoxyphenyl)‐2‐(methyl sulfonyl)ethyl)acetamide ( CYS ) and large π‐conjugated 2,2′‐(((1 Z ,1′ Z )‐1,4‐phenylenebis(2‐cyanoethene‐2,1‐diyl))bis(4,1‐phenyl ene))bis(oxy))bis(N‐(1‐(3‐ethoxy‐4‐methoxyphenyl)‐2‐(methyl sulfonyl)ethyl)acetamide ( BCYS ) compounds were synthesized. Furthermore, the influence of π‐conjugation length on CYS and BCYS absorption, fluorescence, aggregation induced emission (AIE) characteristics, and self‐assembly was examined. The large π‐conjugated BCYS (π‐conjugation length=18.71 Å) exhibits AIE property getting on in the DMSO−Water solvent combination as the volume % of water increases and demonstrated production of self‐assembled bundle of micro fibrous structure of around 5 to 6 microns long and 200 to 500 nm wide. Short π‐conjugated CYS (π‐conjugation length=10.80 Å), on the other hand, exhibits aggregation caused quenching (ACQ) in the DMSO−Water solvent combination as the volume % of water increases and the creation of self‐assembled nanostructured crystalline asymmetrical particles. Moreover, the cytotoxicity study of CYS and BCYS revealed that BCYS had superior biocompatibility than CYS . Acetamide ; Alkoxy group ; Conjugated system ; Sulfonyl ; Chemistry ; Solvent ; Quenching (fluorescence) ; Fluorescence ; Organic chemistry ; Polymer Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Dumindika A. Siriwardane | Vasanthy Karmegam | Oleg V. Kulikov | Bruce M. Novak
Source: Journal of Polymer Science (article, 2024-05-06)
Field: Materials Science — Biomaterials

Using Poly(<i>N</i>‐isopropylacrylamide) and Poly(ethyleneglycol) Grafted Polycarbodiimides as Unique Nanocarriers for Hydrophobic Form of the Doxorubicin (<scp>DOX</scp>) Abstract Amphiphilic helical polycarbodiimides bearing side chains with terminal alkyne groups provide a unique platform for construction of polymeric micelles. Incorporation of propargyl pendants into polyguanidine backbone allowed post‐polymerization modification with azide terminated, random coil, poly( N ‐isopropylacrylamide), PNIPAM 15K and poly(ethyleneglycol), PEG 2K moieties using copper‐catalyzed click reaction (CuAAC). Thus, four new amphiphilic brush copolymers with varying grafting density were synthesized and their self‐assembly behavior in aqueous medium was studied by combination of TEM, SEM, AFM, and optical microscopy techniques. It was shown the formation of micellar structures at critical micelle concentration (CMC) ranging from 1.58 × 10 −5 to 1.05 × 10 −3 mg mL −1 . A hydrophobic drug doxorubicin (DOX) was then encapsulated successfully into these micellar structures with encapsulation efficiency (EE) falling in the range from 16% to 27%. Further, the cellular uptake studies were carried out by using HeLa cells and the cytotoxic activity of DOX‐loaded micelles was determined to be less than 65% of cell viability at a concentration of 0.250 mg mL −1 . Fluorescence microscopy imaging revealed importing the micelles into the cells by endocytosis and internalization of the DOX into nucleus of the HeLa cells. Nanocarriers ; Amphiphile ; Micelle ; Click chemistry ; Polymer chemistry ; Chemistry ; Poly(N-isopropylacrylamide) ; Copolymer ; Lower critical solution temperature ; Propargyl ; Critical micelle concentration ; Drug delivery ; Polymerization ; Hydrophobic effect ; Materials science ; Aqueous solution ; Organic chemistry ; Polymer Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers ; Polymer Surface Interaction Studies
Authors: Chensen Li | Zhenchen Lou | Minghui Wu | Xinmeng Chen | Haozhe Tan | Zonghang Liu | Feng Gao | Zijie Qiu | Zheng Zhao | Lianrui Hu | Guohua Xie | Maoqiu Li | Yumeng Guo | Zhongjie Ren | Song Zhang | Yuchao Liu | Shouke Yan | Ryan T. K. Kwok | Jacky W. Y. Lam | Ben Zhong Tang
Source: ChemRxiv (preprint, 2024-01-24)
Field: Materials Science — Materials Chemistry

Efficient organic room-temperature phosphorescence in both solution and solid states Organic room-temperature phosphorescence (RTP) materials possess immense potential for a variety of applications. However, conventional RTP materials face substantial problems, such as no phosphorescence in ambient solution, and inefficient amorphous films and electroluminescence devices. To address these issues, intrinsic RTP emitters can display efficient RTP in various states and achieve multiple desired properties through the same molecule. In this work, dendrimers are first used to design of efficient intrinsic RTP materials by incorporating dendrons as triplet regulators to facilitate effective spin-orbit coupling, intersystem crossing, and triplet radiative transitions that exhibit a significant transformation from delayed fluorescence to intrinsic RTP in different states. The dendrimers exhibit long phosphorescence lifetime within milliseconds in ambient solution, photoluminescence quantum yield of 98% in doped films, and substantially high external quantum efficiency of 25.1% in the organic electroluminescence devices. Moreover, by regulating the triplet characteristics of the dendrimers, the dendrimers display up-converted anti-Kasha dual-RTP emissions and an ultra-long afterglow lifetime within seconds in rigid polymer matrixes. These results pave the way for the development of novel RTP systems for versatile optoelectronic applications. Phosphorescence ; Materials science ; Solid-state ; Photochemistry ; Chemistry ; Physics ; Physical chemistry ; Fluorescence ; Optics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Perovskite Materials and Applications
Authors: Awadh M. Ali | Mohammed M. Alanazi | Mohamed W. Attwa | Ibrahim A. Darwısh | Hany W. Darwish
Source: Heliyon (article, 2024-09-24)
Field: Chemistry — Spectroscopy

Comprehensive chromatographic analysis of Belumosudil and its degradation products: Development, validation, and In silico toxicity assessment Following ICH guidelines, the stability of Belumosudil, a novel protein kinase inhibitor, was tested under different stress conditions (hydrolytic, oxidative, photolytic, and thermal). A selective and efficient separation of Belumosudil and its degradation products was achieved using a Quality by Design approach. In-silico predictions using Zeneth Nexus® software were employed to assess the compound's degradation under various stress scenarios. The methodology developed through experimental design analyzed crucial process parameters connected with chromatographic systems. Reversed-phase high-performance liquid chromatography with a C18 column and a gradient mobile phase of acetonitrile and 25 mM ammonium hydrogen carbonate buffer (pH 5.6) were utilized. For structural characterization and identification of degradation products, UPLC-quadrupole tandem mass spectrometry was employed. Four distinct degradation products were identified under different stress settings. The method was thoroughly validated, assessing accuracy, selectivity, repeatability, system suitability, and linearity range (5.0-120.0 μg/mL). To predict mutagenicity and toxicity, DEREK Nexus® software was used. Two degradation products were predicted to induce skin sensitization, irritation, and hepatotoxicity in humans. In silico ; Degradation (telecommunications) ; Chromatography ; Toxicity ; Chemistry ; Biochemical engineering ; Engineering ; Biochemistry ; Organic chemistry Analytical Chemistry and Chromatography ; Carcinogens and Genotoxicity Assessment ; Analytical chemistry methods development
Authors: Benjamin P. Allen | Sabila K. Pinky | Emily E. Beard | Nicholas Calzadilla | Abigail Gringeri | Matthew A. Sanders | Abigail Knight | Yaroslava G. Yingling
Source: ChemRxiv (preprint, 2024-04-08)
Field: Materials Science — Biomaterials

Monomer Architecture as a Mechanism to Control the Self-Assembly of Oligomeric Diblock Peptide-Polymer Amphiphiles Diblock oligomeric peptide-polymer amphiphiles (PPAs) are biohybrid materials that offer versatile functionality by integrating the sequence-dependent properties of peptides with the synthetic versatility of polymers. Despite their potential as biocompatible materials, the rational design of PPAs for assembly into multi-chain nanoparticles remains challenging due to the complex intra- and intermolecular interactions emanating from the polymer and peptide segments. To systematically explore the impact of monomer architecture on nanoparticle assembly, PPAs were synthesized with a random coil peptide (XTEN2) and oligomeric alkyl acrylates with unique side chains: ethyl, tert-butyl, n-butyl, and cyclohexyl. Experimental characterization using electron and atomic force microscopies demonstrated that tail hydrophobicity impacted accessible morphologies. Moreover, characterization of different assembly protocols (i.e., bath sonication and thermal annealing) revealed that certain tail architectures provide access to kinetically trapped assemblies. All-atom molecular dynamics simulations of micelle structure formation unveiled key interactions and differences in hydration states, dictating PPA assembly behavior. These findings highlight the complexity of PPA assembly dynamics and serve as valuable benchmarks to guide the design of PPAs for a variety of applications including catalysis, mineralization, targeted sequestration, antimicrobial activity, and cargo transportation Monomer ; Amphiphile ; Mechanism (biology) ; Self-assembly ; Copolymer ; Polymer ; Polymer chemistry ; Architecture ; Materials science ; Chemistry ; Chemical engineering ; Polymer science ; Nanotechnology ; Organic chemistry ; Engineering ; Art ; Philosophy Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Polydiacetylene-based materials and applications
Authors: R. Kavya | K. Bhavya Sri | D. Anil | Mogili Sumakanth
Source: International Journal of Pharmaceutical Sciences Review and Research (article, 2024-03-01)
Field: Chemistry — Spectroscopy

Qualification and Calibration of Hyphenated Techniques Liquid Chromatography: Mass Spectroscopy and Gas Chromatography - Mass Spectroscopy A growing discipline has emerged in the pharmaceutical industry to obtain a quantitative life of a medication and its metabolites as a result of the invention of bio analytical methods.They developed a combination of instruments to evaluate the bio analysis of the medication.The term "LC-MS" refers to a bio-analytical technique that combines the mass analysis capabilities of mass spectrometry with the physical separation capabilities of liquid chromatography.The first mention of this combination dates back to 1967, & the initial LC-MS system was released in the 1980s.The main objectives of this are an overview of the concept, method development, & method validation.The main objectives of this are an overview of the concept, method development, & method validation.A quick summary of an introduction to HPLC's stationary phase is provided.The efficient development and validation of analytical techniques is an essential component of pharmaceutical research and development.Several crucial components which are essential to succeed in these industries will also aid in regulatory compliance.Experience, both the total experience of the department's validation development and validation department and the level of experience among the individual scientists, is one of these characteristics.A solid supervision and instruction program is another essential component for the creation and validation of methods that are successful.Businesses need to maintain a proper level of competency in this essential sector in order to produce medications that have been proven effective as well as secure.The most crucial instrument for identifying and measuring volatile and semi-volatile organic chemicals in complicated mixtures is gas chromatography-mass spectrometry.The quantification of contaminants in drinking water and wastewater, as well as the quantitation of pharmaceuticals as well as the metabolites they produce in blood and urine, are all often done using GC-MS.In contrast to LC-MS, GC-MS is utilized to detect residual solvents. Gas chromatography ; Spectroscopy ; Mass spectrometry ; Chromatography ; Calibration ; Analytical Chemistry (journal) ; Chemistry ; Materials science ; Physics Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Electrohydrodynamics and Fluid Dynamics
Authors: Yusuf Zaim Hakim | Tomasz Bauer
Source: International Journal of Molecular Sciences (article, 2024-05-19)
Field: Chemistry — Organic Chemistry

Synthesis of Novel 3-Deoxy-3-thio Derivatives of d-Glucosamine and Their Application as Ligands for the Enantioselective Addition of Diethylzinc to Benzaldehyde A series of novel thio-derivatives of d-glucosamine has been synthesized using double inversion procedures at the C3 atom. New compounds were applied as ligands for the diethylzinc addition to benzaldehyde and the products of the addition were obtained with a low to good enantiomeric ratio. The direction and the level of the asymmetric induction were highly dependent on the type of protecting groups on the nitrogen and sulfur atoms. Diethylzinc ; Benzaldehyde ; Enantioselective synthesis ; Chemistry ; Thio- ; Enantiomer ; Sulfur ; Organic chemistry ; Catalysis Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Analysis ; Asymmetric Synthesis and Catalysis
Authors: Hanyu Chen | Felicia Fianu | Carmen I. Moraru | Rong Yang | Yifan Cheng
Source: ChemRxiv (preprint, 2024-04-08)
Field: Materials Science — Surfaces, Coatings and Films

Orthogonal Nano-Engineering (ONE): Modulating Nanotopography and Surface Chemistry of Aluminum Oxide for Superior Antifouling and Enhanced Chemical Stability Decoupling certain material surface properties can be key to attaining critical property-activity relationships that underpin their antifouling performance. Here, we employed Orthogonal Nano-Engineering (ONE) to decouple the influences of nanotopography and surface chemistry on surface antifouling. Nanotopography and surface chemistry were systematically varied with a two-step process. Controlled nanotopography was obtained by electrochemical anodization of aluminum, which generated anodic aluminum oxide (AAO) surfaces with cylindrical nanopores (diameters: 15 nm, 25 nm, 100 nm). To modify surface chemistry while preserving nanotopography, an ultrathin (~5 nm) yet stable zwitterionic coating of poly(divinylbenzene-4-vinylpyridyl sulfobetaine) was deposited on these surfaces using initiated chemical vapor deposition (iCVD). Antifouling performance was assessed by quantifying 48-h biomass formed by Gram positive and negative bacteria. The ONE surfaces demonstrated enhanced antifouling performance, with small-pore nanotopography and zwitterionic chemistry each lowered biomass accumulation by tested species, with potential additive effects. The most effective chemistry-topography combination (ZW-AAO15) enabled an overall reduction of 91% for Escherichia coli, 76% for Staphylococcus epidermidis, 69% for Listeria monocytogenes, and 67% for Staphylococcus aureus, relative to the uncoated nanosmooth control. Additionally, the composite ZW coating exhibited encouraging anticorrosion properties under both static and turbulent cleaning conditions, vital to antifouling applications in healthcare and food industries. Nanotopography ; Biofouling ; Chemical engineering ; Chemistry ; Coating ; Nanotechnology ; Surface engineering ; Nanorod ; Chemical vapor deposition ; Materials science Polymer Surface Interaction Studies ; Anodic Oxide Films and Nanostructures ; Microfluidic and Bio-sensing Technologies
Authors: Kang Wang | Shi Zhang | Dmytro Dedovets | Marc Pera‐Titus
Source: ACS Applied Materials & Interfaces (article, 2024-03-04)
Field: Materials Science — Materials Chemistry

Ethanol Foams Stabilized by Isobutyl-Based POSS–Organosilica Dual-Particle Assemblies Nonaqueous foams in low-surface tension solvents (<25 mN·m<sup>-1</sup>) are highly desired for applications in fire extinguishers and detoxification gels. However, their formation is a Holy Grail of the chemical industry due to the need for stabilizers with low surface energy and high recyclability. Herein, we disclose a new strategy to generate abundant foams in ethanol and a variety of low-surface tension solvents relying on the interfacial coadsorption of two different particles. The particles consist of surface-active fluorinated silica particles, used as a stabilizer, and a novel amphiphilic polyhedral oligomeric silsesquioxane (POSS) decorated with isobutyl cage substituents, used as a frother. The interaction between POSS and fluorinated particles at the ethanol-air interface was thoroughly investigated by combining physicochemical methods (contact angle, dynamic surface tension, and dynamic light scattering methods) and catalytic tests using the model aerobic oxidation reaction of benzyl alcohol. Both particles could be conveniently recycled for at least 5 consecutive runs with high foamability and catalytic activity. Materials science ; Dual (grammatical number) ; Particle (ecology) ; Ethanol ; Chemical engineering ; Organic chemistry Pickering emulsions and particle stabilization ; Catalysis and Hydrodesulfurization Studies ; Advanced Polymer Synthesis and Characterization
Authors: Alissa J. Wieberneit | Nongnoot Wongkaew | Antje J. Baeumner
Source: Advanced Materials Interfaces (article, 2024-09-16)
Field: Materials Science — Biomaterials

Novel Electrospun Zwitterionic Nanofibers for Point‐Of‐Care Nucleic Acid Isolation Strategies Under Mild Conditions Abstract Nucleic acid (NA) testing at the point‐of‐care requires efficient NA extraction followed by post‐NA amplification to achieve necessary detection sensitivity. Nanofibers (NFs) are demonstrated to be an ideal solid surface in an NA extraction process but necessitate harsh conditions that interfere with the subsequent NA amplification process. It is demonstrated that novel, pH tunable, zwitterionic NFs composed of uncharged nylon doped with the weakly basic, cationic polyallylamine hydrochloride and the weakly acidic anionic polycarboxylic acid to address the issue. Unlike the other cationic polymers investigated, e.g. polybrene and polyaniline, these polymers allow efficient NA extraction in Tris‐ethylenediamine tetra‐acetic acid buffer under mild conditions (pH 4.5 containing 0.1% Tween 20 for adsorption, and pH 10 with 50 mM NaCl for elution). Adsorption and elution yields over 95% and 70%, respectively, are achieved. It also discovered a correlation between material morphologies and the NA extraction suggests that the combination of polymer chemistries and nanofiber morphologies facilitates efficient NA extraction at low concentrations (ng range) within a short time period (&lt;10 min). Considering the simple protocols and instrument‐free operation the as‐developed NFs are highly attractive for use in sample‐to‐answer NA testing in point‐of‐care settings. Materials science ; Nucleic acid ; Nanofiber ; Isolation (microbiology) ; Nanotechnology ; Electrospinning ; Composite material ; Polymer ; Biochemistry ; Bioinformatics ; Chemistry ; Biology Electrospun Nanofibers in Biomedical Applications ; Advanced biosensing and bioanalysis techniques ; RNA Interference and Gene Delivery
Source: Malaysian Journal of Chemistry (article, 2024-06-24)
Field: Materials Science — Materials Chemistry

Process Optimization for the Synthesis of V2AlC MAX Phase to Enhance Sustainable Production In this study, we present a comprehensive optimization study for the synthesis of the V 2AlC MAX phase by systematically investigating the effects of key parameters, including precursor ratios, reaction temperature, reaction time, and heating rate.The resulting V2AlC MAX phase samples are characterized using X-ray diffraction, scanning electron microscopy, and energy dispersive X-ray spectroscopy analysis to evaluate their phase purity, structure, and morphological features.The optimum temperature for the synthesis of V2AlC MAX phase is 1500C with a holding time of 4 h at a heating rate of 5C to achieve MAX phase with a high quality.The optimized synthesis conditions outlined in this study serve as a fundamental basis for scaling up the yield of the V2AlC MAX phase in a more sustainable and efficient approach and subsequently enable the wider adoption of V2AlC MAX phase in various applications, promoting a sustainable future. Production (economics) ; Process (computing) ; Phase (matter) ; Sustainable production ; Process optimization ; Computer science ; Process engineering ; Process management ; Business ; Environmental science ; Engineering ; Chemistry ; Economics ; Environmental engineering ; Microeconomics MXene and MAX Phase Materials ; Aluminum Alloys Composites Properties ; Advanced materials and composites