jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhuang Xu | Kyung Sun Park | Justin J. Kwok | Oliver Lin | Bijal B. Patel | Prapti Kafle | Daniel W. Davies | Qian Chen | Ying Diao
Source: ChemRxiv (preprint, 2022-04-13)
Field: Materials Science — Materials Chemistry

Not all aggregates are made the same: Distinct structures of solution aggregates drastically modulate assembly pathways, morphology and electronic properties ofconjugated polymers Tuning structures of solution-state aggregation and aggregation-mediated assembly pathways of conjugated polymers is crucial for optimizing their solid-state morphology and charge transport property. However, it remains challenging to unravel and control the exact structures of solution aggregates, let alone to modulate assembly pathways in a controlled fashion. Herein, we largely modulate aggregate structures by tuning selectivity of the solvent towards the side chain vs. the backbone, which leads to three distinct assembly pathways: direct crystallization from side-chain associated amorphous aggregates, chiral liquid crystal (LC)-mediated assembly from semicrystalline aggregates with side-chain and backbone stacking, random agglomeration from backbone-stacked semicrystalline aggregates. Importantly, we demonstrate for the first time that the amorphous solution aggregates, compared with semicrystalline ones, lead to significantly improved alignment and reduced paracrystalline disorder in solid-state due to direct crystallization during the meniscus-guided coating process. Alignment quantified by dichroic ratio obtained from grazing incidence X-ray diffraction (GIXD) is enhanced by up to fourteen-fold, and the charge carrier mobility increases by a maximum of twenty-fold in films printed from amorphous aggregates compared to those from semicrystalline aggregates. This work shows that by tuning the precise structure of solution aggregates, one can drastically tune assembly pathways, and the resulting thin film morphology and device properties. Crystallinity ; Amorphous solid ; Crystallization ; Materials science ; Polymer ; Paracrystalline ; Side chain ; Stacking ; Chemical engineering ; Conjugated system ; Nanotechnology ; Crystallography ; Chemistry ; Organic chemistry ; Composite material Covalent Organic Framework Applications ; Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications
Authors: Danijela Kostić
Source: Chemia Naissensis (article, 2022-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Nobel prize laureates for chemistry in the period 2000-2021 The Nobel Prize in Chemistry has a long history since 1901. There were significant changes and discoveries in chemistry in the previous period, especially intensified in the period 2000-2021. There was the development of new scientific disciplines in chemistry, some of which became completely independent. Also, scientific discoveries are increasingly multidisciplinary and the result of the work of large scientific teams. However, all this is not accompanied by an increase in the number of areas for which the Nobel Prize is awarded. The classification of scientific achievements into one of the six areas for which the Nobel Prize is awarded is increasingly tricky due to their complexity and multidisciplinarity. In the period 2000-2021, the largest number of Nobel Prizes have been awarded for research in the field of biochemistry (11), organic synthesis (4), development of new methods and materials (4), and others (3). All this indicates the dominance of research in biochemistry and life sciences and its independence, which is not adequately accompanied by changes in the structure and areas for which the Nobel Prizes are awarded. In the near future, the Nobel Committee should consider this issue and harmonize it with modern trends in science. Period (music) ; Multidisciplinary approach ; Chemistry ; Dominance (genetics) ; Scientific field ; Engineering ethics ; Political science ; Philosophy ; Physics ; Engineering ; Work (physics) ; Law ; Biochemistry History and advancements in chemistry ; Computational Drug Discovery Methods
Authors: Debbie C. Crans
Source: Frontiers in Chemical Biology (article, 2022-12-15)
Field: Chemistry — Organic Chemistry

Grand challenges in chemical biology: Past, present and future Chemical Biology is an interdisciplinary field that is limited only by the imagination of its practitioners. For chemists, Chemical Biology provides a field to explore new chemistry with biological relevance. For biologists, Chemical Biology provides a field in which to consider how chemical principles can be applied to fundamental biological questions. The value of such studies has become apparent with the onset of the worldwide spread of COVID SARS-CoV-2. This pandemic forced scientists to consider regulatory processes involved in infection and to develop novel chemistry for the preparation of vaccines and treatments that modulated those processes. Moreover, COVID has taught us that the chemistry of biology systems, as a function of mutations and evolution, is constantly changing to create biological organisms displaying improved survival and adaption mechanisms. The journal Frontiers in Chemical Biology, by placing chemistry on center stage, will emphasize the development of new innovative approaches to the study of biological problems at the intersection of chemistry and biology and resulting advances in biology, medicine and the life sciences. Grand Challenges ; Environmental ethics ; Engineering ethics ; Political science ; Engineering ; Philosophy ; Law Click Chemistry and Applications ; Metal complexes synthesis and properties ; Advanced biosensing and bioanalysis techniques
Authors: Nehal Ali | A. Abou El Magd | Yasmine Badr
Source: International Journal of Artificial Intelligence and Emerging Technology (article, 2022-12-01)
Field: Materials Science — Materials Chemistry

Characterization of ZnS Nano layers produced by pulsed laser deposition Pulsed Laser Deposition, PLD technique was used to fabricate ZnS thin films deposited on crystalline substrate of Al2O3 under high vacuum condition. The deposition conditions were optimized. The laser induced plasma LIP, spectroscopic technique was used to diagnose the plasma produced by laser ablation. Elemental analysis by energy dispersive X-ray spectroscopy (EDX) indicates higher S content in ZnS films produced at higher fluence. Interferometery was used to measure the thickness of the films, UV/VIS absorption as will as fluorescence spectroscopy was carried out on both thin layers and bulk samples. Blue shift was obtained in absorption and emission spectra indicating the confinement of the film. Characterization (materials science) ; Materials science ; Pulsed laser deposition ; Nano- ; Deposition (geology) ; Nanotechnology ; Laser ; Optoelectronics ; Optics ; Thin film ; Composite material ; Geology ; Physics Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanowire Synthesis and Applications
Authors: Qinghong Luo | Ting Zhang | Ruijie Xu | Hongping Xiang | Yanyan Cui | Zhiquan Li | Xiaoxuan Liu
Source: eXPRESS Polymer Letters (article, 2022-11-05)
Field: Chemistry — Organic Chemistry

Synthesis and properties of a novel waterborne photosensitive resin for 3D printing A series of novel waterborne photosensitive resins were prepared successfully with poly(propylene oxide) bis(2-aminopropyl ether), tricyclodecane dimethanol diacrylate, 2-isocyanatoethyl acrylate, and hydrochloric acid by Michael addition reaction. The results show that with the increasing double bonds content, the double bonds conversion increases from 78.7, 85.6 to 92.8% in the photopolymerization, respectively, and the gel content of the UV-cured film increases from 48.05, 69.10 to 83.28%. In addition, the glass transition temperature and tensile strength of the UV-cured film follow the same increasing trend. Moreover, the content of hydrochloride has a great influence on the hydrophilicity of the waterborne photosensitive resins. The studies indicated that as the hydrochloride content decreases, the surface water contact angle of the UV-cured film increases from 10.8, 22.9 to 51.5, and water absorption decreases from 26.55, 16.20 to 11.06%, respectively. Moreover, the waterborne photosensitive resins exhibited a high printing accuracy together with a good effect of washing and are promising for 3D printing. Materials science ; 3D printing ; Polymer science ; Composite material ; Nanotechnology Photopolymerization techniques and applications
Authors: Kelsey Horace-Herron | Naren Vikram Raj Masna | Peyman Dehghanzadeh | Soumyajit Mandal | Swarup Bhunia
Source: Research Square (preprint, 2022-11-04)
Field: Chemistry — Physical and Theoretical Chemistry

Non-invasive Authentication of Mail Packages using Nuclear Quadrupole Resonance Spectroscopy Abstract The international postal network is one of the most widely used methods for correspondence throughout the world. Most postal traffic across the globe consists of legitimate interpersonal, business-consumer, and business-business communications. However, the global postal system is also utilized for criminal activity. In particular, it is often utilized to ship and distribute contraband, including illegal psychoactive drugs such as fentanyl and heroin, to consumers. Existing technological solutions are capable of identifying synthetic opioids and other illegal drugs within packages, but are accompanied by several disadvantages that make them unsuitable for large-scale authentication of international mail traffic. This paper presents a novel method for non-invasive authentication of mail packages that overcomes these challenges. The approach uses nuclear quadrupole resonance (NQR) spectroscopy to detect and quantify the presence of known active pharmaceutical ingredients (APIs) within the package. It has been experimentally demonstrated using a benchtop prototype. Test results from a variety of package types demonstrate the effectiveness of the proposed authentication approach. Authentication (law) ; Computer security ; Variety (cybernetics) ; Computer science ; Artificial intelligence Crystallography and molecular interactions ; DNA and Nucleic Acid Chemistry ; Mass Spectrometry Techniques and Applications
Authors: Ibrahim Maqboul
Source: ChemRxiv (preprint, 2022-11-30)
Field: Chemistry — Electrochemistry

Charge Transport: Paths and Energy Profiles To maintain life, charge transfer processes must be efficient to allow electrons to migrate across distances as large as 30 – 50 Å within a timescale from picoseconds to milliseconds, and the free-energy cost should not exceed one electron volt. By employing local ionization and local affinity energies, we calculated the pathway for electron and electron-hole transport, respectively. The pathway is then used to calculate both the driving force and the activation energy. The electronic coupling is calculated using configuration interaction procedure. When the charge acceptor is not known, as in oxidative stress, the charge transport terminals is found using Monte-Carlo simulation. These parameters were used to calculate the rate of electron transport described by Marcus theory. Applying this approach to electron transport in azurin and hole-hopping in cytochrome c peroxidase gave an effective method to calculate the charge transport pathways and the free-energy profiles within 0.1 eV and electronic coupling within 3 meV from the experimental measurements. Electron transport chain ; Electron ; Charge (physics) ; Azurin ; Atomic physics ; Coupling (piping) ; Ionization ; Monte Carlo method ; Acceptor ; Picosecond ; Physics ; Molecular physics ; Electron transfer ; Chemistry ; Materials science ; Condensed matter physics ; Ion ; Quantum mechanics Electrochemical Analysis and Applications ; Molecular Junctions and Nanostructures ; Photoreceptor and optogenetics research
Authors: Reeja Das | V R Lakshmidevi | Rohit Rajan A | Vinod B
Source: International Journal of Pharmaceutical Sciences Review and Research (article, 2022-11-15)
Field: Chemistry — Organic Chemistry

Pyrazole Scaffold: A Remarkable Tool in Drug Development The main objective of this review is to overview the enormous pharmacological activities of pyrazole that has already secured an eccentric status in field of medicinal chemistry. The review highlighted recent developments of anticancer, antimicrobial, antiinflammatory, antioxidant, anti-tubercular activities of some novel pyrazole derivatives. In this review we summarize the literature work reported by researchers on pyrazole for their innumerable pharmacological activities and to demonstrate that this class of compound can be targeted for the discovery of new drugs and can readily prepared owing to recent achievements in synthetic medicinal chemistry. Pyrazole ; Antimicrobial ; Drug discovery ; Scaffold ; Drug ; Chemistry ; Drug development ; Combinatorial chemistry ; Pharmacology ; Medicine ; Medicinal chemistry ; Organic chemistry ; Biochemistry ; Biomedical engineering Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Computational Drug Discovery Methods
Authors: Satbir Mor | Suchita Sindhu | Mohini Khatri | Ravinder Punia | Komal Jakhar
Source: European Journal of Chemistry (article, 2022-12-31)
Field: Chemistry — Organic Chemistry

Synthesis, Type II diabetes inhibitory activity, antimicrobial evaluation, and docking studies of N'-arylidene-2-((7-methylbenzo[4,5]thiazolo[2,3-c] [1,2,4]triazol-3-yl)thio)acetohydrazides N'-Arylidene-2-((7-methylbenzo[4, 5]thiazolo[2,3-c][1, 2, 4]triazol-3-yl)thio)acetohydrazides (6a-j) were prepared by condensation of 2-((7-methylbenzo[4,5]thiazolo[2,3-c][1,2,4] triazol-3-yl)thio)acetohydrazide with appropriately substituted benzaldehydes in dry methanol and a catalytic amount of glacial acetic acid. The prepared compounds tested for in vitro Type II diabetes inhibition and antimicrobial (antibacterial and antifungal) activities employing α-amylase inhibition assay and the serial dilution method, respectively. Type II diabetes inhibitory assay results of all the tested derivatives revealed that precursor 3 (IC50 = 0.16 μM) and acetohydrazide 6i (IC50 = 0.38 μM) showed comparable activity with standard drug acarbose (IC50 = 0.15 μM). The derivatives 6i against B. subtilis and E. coli with MIC values of 0.0300 μmol/mL, compound 6c against S. aureus (MIC = 0.0312 μmol/mL) and compound 6e against P. aeruginosa (MIC = 0.0316 μmol/mL) exhibited remarkable antibacterial activity, however, compound 6b was found to be more active against the fungal strain C. albicans with MIC value of 0.0135 μmol/mL. All acetohydrazides (6a-j) showed greater potency against all strains tested than their precursors 1-4, which is also supported by the results of molecular docking analysis. Furthermore, no general trend for structure activity relationships was established for Type II diabetes inhibitory activity, nor antimicrobial activities of the tested hydrazones (6a-j). Chemistry ; Thio- ; Antimicrobial ; Acetic acid ; Antibacterial activity ; Docking (animal) ; Acarbose ; Potency ; IC50 ; Stereochemistry ; Minimum inhibitory concentration ; Medicinal chemistry ; In vitro ; Organic chemistry ; Enzyme ; Bacteria ; Biochemistry Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Catalin ionut Silvestru | Alexandru-Cristian Firulescu | Dumitru- Georgian IORDOC | Ramona-Camelia Silvestru | Andreea GRECU
Source: Journal of Management and Quality (article, 2022-09-15)
Field: Materials Science — Polymers and Plastics

IoT Impact in textiles management Textiles are a sophisticated and ancient technology with many appealing qualities. They are frequently soft and are readily folded, twisted, sliced, or deformed. When under tension, textiles can hold their shape and can even be manufactured to have different degrees of stretchability. Smart wearables and IoT-based clothing have the potential to have a significant impact by balancing functionality and the joy that fashion brings, along with the rise of the Internet of Things (IoT). It is now possible to easily fabricate both soft materials with embedded flexibility and stiff objects with embedded flexibility by combining textiles and 3D printing. In order to reinvent technology that can anticipate wants and desires, smart clothing tries to strike a balance between engineering, cybersecurity, interface, fashion, user experience, design, and science. The increasing merging of textiles and electronics now allows for the seamless and widespread integration of sensors into textiles, and conductive yarns have been developed to make this possible. Flexibility (engineering) ; Clothing ; Internet of Things ; Wearable computer ; Electronics ; Computer science ; Wearable technology ; Soft materials ; Architectural engineering ; Computer security ; Engineering ; Embedded system ; Nanotechnology ; Electrical engineering ; Materials science Textile materials and evaluations ; Advanced Sensor and Energy Harvesting Materials ; Additive Manufacturing and 3D Printing Technologies
Authors: Martin Kubáň | Šimon Gabaj | Wahib Aggoune | Cecilia Vona | Santiago Rigamonti | Claudia Draxl
Source: MRS Bulletin (article, 2022-09-16)
Field: Materials Science — Materials Chemistry

Similarity of materials and data-quality assessment by fingerprinting Abstract Identifying similar materials (i.e., those sharing a certain property or feature) requires interoperable data of high quality. It also requires means to measure similarity. We demonstrate how a spectral fingerprint as a descriptor, combined with a similarity metric, can be used for establishing quantitative relationships between materials data, thereby serving multiple purposes. This concerns, for instance, the identification of materials exhibiting electronic properties similar to a chosen one. The same approach can be used for assessing uncertainty in data that potentially come from different sources. Selected examples show how to quantify differences between measured optical spectra or the impact of methodology and computational parameters on calculated properties, like the density of states or excitonic spectra. Moreover, combining the same fingerprint with a clustering approach allows us to explore materials spaces in view of finding (un)expected trends or patterns. In all cases, we provide physical reasoning behind the findings of the automatized assessment of data. Impact statement To predict novel materials with desired properties, data-centric approaches are in the process of becoming an additional fundament of materials research. Prerequisite for their success are well-curated data. Ideally, one can make use of multiple data collections. Bringing data from different sources together, poses challenges on their interoperability which are routed in two out of the 4V of Big Data. These are the uncertainty of data quality (veracity) and the heterogeneity in form and meaning of the data (variety). To overcome this barrier, universal and interpretable measures must be established, which quantify differences between data that are supposed to have the same meaning. Here, we show how a spectral fingerprint in combination with a similarity metric can be used for assessing spectral properties of materials. Our approach allows for tracing back in computed as well as measured data, differences stemming from various aspects. It thus paves the way for automatized data-quality assessment toward interoperability. Based on this, in turn, materials exhibiting similar features can be identified. Graphical abstract Fingerprint (computing) ; Similarity (geometry) ; Computer science ; Data mining ; Metric (unit) ; Interoperability ; Cluster analysis ; Quality (philosophy) ; Feature (linguistics) ; Identification (biology) ; Property (philosophy) ; Pattern recognition (psychology) ; Artificial intelligence ; Measure (data warehouse) ; Physics ; Engineering Machine Learning in Materials Science ; 2D Materials and Applications ; Electronic and Structural Properties of Oxides
Authors: Davit Ghazaryan | Adilet N. Toksumakov | Georgy A. Ermolaev | Alexander Slavich | Natalia V. Doroshina | Ekaterina V. Sukhanova | Dmitry I. Yakubovsky | Alexander V. Syuy | Sergey M. Novikov | Aleksandr S. Oreshonkov | Dmitry Tsymbarenko | Захар И. Попов | Dmitry G. Kvashnin | Andrey A. Vyshnevyy | Aleksey V. Arsenin | Valentyn S. Volkov
Source: Research Square (preprint, 2022-07-11)
Field: Materials Science — Materials Chemistry

High-refractive index and mechanically cleavable non-van der Waals InGaS3 van der Waals force ; Refractive index ; Index (typography) ; Materials science ; Chemistry ; Optoelectronics ; Computer science ; Organic chemistry ; Molecule 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Alexander Keller | Irenäus Wlokas | Maximilian Kohns | Hans Hasse
Source:  (preprint, 2022-04-05)
Field: Materials Science — Materials Chemistry

Thermophysical Properties of Mixtures of Titanium(IV) Isopropoxide (TTIP) and 2-Propanol (iPOH) The present work provides thermophysical data on binary mixtures of titanium(IV) isopropoxide (TTIP) and 2-propanol (iPOH), which are important precursor solutions in spray flame synthesis of nanoparticles. The specific density, viscosity, thermal conductivity, and molar isobaric heat capacity were measured at 101.3 kPa and temperatures ranging from 293.15 to 333.15 K. The vapor–liquid equilibrium (VLE) was measured at pressures ranging from 20 to 80 kPa. Furthermore, self-diffusion coefficients of pure iPOH were measured at 101.3 kPa and temperatures ranging from 293.15 to 333.15 K. A qualitative study using 1H NMR spectroscopy provides evidence for a cross-association between TTIP and iPOH in the mixture. Correlations for all studied thermophysical properties are provided. The results establish a rational basis for the design of spray flame synthesis processes. Isobaric process ; Materials science ; Thermodynamics ; Viscosity ; Titanium ; Work (physics) ; Thermal conductivity ; Heat capacity ; Propanol ; Composite material ; Methanol ; Chemistry ; Organic chemistry Thermal and Kinetic Analysis ; Chemical Thermodynamics and Molecular Structure ; Phase Equilibria and Thermodynamics
Authors: Dr A Mohamed Sikkander | Rekha Kandula
Source: Transaction on Biomedical Engineering Applications and Healthcare (article, 2022-10-15)
Field: Materials Science — Biomaterials

Trends in Cardiovascular Engineering and Its Advances The aim of this study is to represent “trends in cardiovascular engineering and its advances”. Cardiovascular diseases create a negative impact on medical science. Different types of modern machines and technologies are used to reduce those diseases. Stroke, heart attacks, heart failure, heart valve complications and arrhythmia are main cardiovascular diseases. Blood vessels and heart molecules need proper supply of oxygen to maintain a healthy lifestyle. Every person should maintain a healthy diet and exercise on a daily basis to mitigate those issues significantly. Various kinds of therapies and technologies are used by a technologist to manage cardiovascular engineering in an organised manner. Every technologist must have ideas and thoughts related to usage of those technologies. For this reason, these individuals can provide better suggestions to their patients. Cardiovascular engineering helps to maintain a wide range of engineering projects and biomedical in an organised way. Up to date and modern technologies are implemented in cardiovascular engineering and its trends. Biomaterials and regenerative technologies are used to provide better services and treatments to the patients. Experienced technologists can easily provide better treatments in any emergency cases. Tissue engineering and delivery of bimolecular includes in this particular engineering process. Keyword : Cardiovascular, stroke, heart attack, biomaterials Cardiovascular health ; Stroke (engine) ; Heart failure ; Risk analysis (engineering) ; Medicine ; Intensive care medicine ; Computer science ; Engineering ; Cardiology ; Internal medicine ; Mechanical engineering Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine