jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ilma Nugrahani | Diar Herawati | Marlia Singgih
Source: Molecules (review, 2023-04-23)
Field: Chemistry — Organic Chemistry

The Benefits and Challenges of Antibiotics–Non-Steroidal Anti-Inflammatory Drugs Non-Covalent Reaction Recently, non-covalent reactions have emerged as approaches to improve the physicochemical properties of active pharmaceutical ingredients (API), including antibiotics and non-steroidal anti-inflammatory drugs (NSAIDs). This review aimed to present and discuss the non-covalent reaction products of antibiotics, including salt and neutral multi-component solid forms, by framing their substituents and molar ratios, manufacturing techniques, characterization methods, benefits, potency changes, and toxicity, and is completed with an analysis of the development of computational models used in this field. Based on the data, NSAIDs are the most-developed drugs in multi-component system preparations, followed by antibiotics, i.e., antituberculosis and fluoroquinolones. They have reacted with inorganic elements, excipients, nutraceuticals, natural products, and other drugs. However, in terms of treatments for common infections, fluoroquinolones are more frequently used. Generally, NSAIDs are acquired on an over-the-counter basis, causing inappropriate medication. In addition, the pKa differences between the two groups of medicine offer the potential for them to react non-covalently. Hence, this review highlights fluoroquinolone-NSAID multi-component solid systems, which offer some benefits. These systems can increase patient compliance and promote the appropriate monitoring of drug usage; the dual drug multi-component solids have been proven to improve the physicochemical properties of one or both components, especially in terms of solubility and stability. In addition, some reports show an enhancement of the antibiotic activity of the products. However, it is important to consider the possibility of activity changes, interaction, and toxicity when using drug combinations. Hence, these aspects also are discussed in this review. Finally, we present computational modeling, which has been utilized broadly to support multi-component system designs, including coformer screening, preparation methods, and structural modeling, as well as to predict physicochemical properties, potency, and toxicity. This integrated review is expected to be useful for further antibiotic-NSAID multi-component system development. Antibiotics ; Drug ; Chemistry ; Combinatorial chemistry ; Nutraceutical ; Covalent bond ; Active ingredient ; Biochemical engineering ; Pharmacology ; Organic chemistry ; Medicine ; Biochemistry Synthesis of β-Lactam Compounds ; Phenothiazines and Benzothiazines Synthesis and Activities ; Multicomponent Synthesis of Heterocycles
Authors: Hengyu Zhou | Julia Sabino | Yongfan Yang | Michael D. Ward | Alexander G. Shtukenberg | Bart Kahr
Source: Annual Review of Materials Research (article, 2023-02-28)
Field: Materials Science — Materials Chemistry

Tailor-Made Additives for Melt-Grown Molecular Crystals: Why or Why Not? Tailor-made additives (TMAs) have found a role in crystal morphology engineering and control by specific binding to crystal surfaces through stereo-chemical recognition. The utility of TMAs, however, has been largely limited to crystal growth from solutions. In this review, we illustrate examples where TMAs have been used to influence the growth of crystals during cooling of their melts. In solution, the crystal growth driving force is governed by solute supersaturation, which corresponds to the deviation from equilibrium. In growth from melts, however, undercooling is the important thermodynamic parameter responsible for crystallization outcomes, a key difference that can influence the manner in which TMAs affect growth kinetics, crystal morphology, nucleation, enantioselective surface recognition, and the determination of the absolute sense of polar axes. When the crystallization driving force in a melt is small and diffusion is comparatively high, TMAs can exert their influence on well-faceted single crystals with the stereochemical richness observed in solution growth. Under high supercooling, where the driving force is large, ensembles of crystals can grow radially, masking stereochemical information and requiring new optical tools for understanding the influence of TMAs on emerging crystals. Supercooling ; Nucleation ; Crystallization ; Supersaturation ; Materials science ; Crystal growth ; Crystal (programming language) ; Chemical physics ; Diffusion ; Thermodynamics ; Crystallography ; Chemistry ; Computer science Crystallization and Solubility Studies ; Photochromic and Fluorescence Chemistry ; nanoparticles nucleation surface interactions
Authors: Babak Mahjour | Jordan Bench | Rui Zhang | Jared Frazier | Tim Cernak
Source: Digital Discovery (article, 2023-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Molecular sonification for molecule to music information transfer Organic chemical structures can be encoded as a simple musical phrase. Sonification ; Phrase ; Simple (philosophy) ; Musical ; Computer science ; Molecule ; Human–computer interaction ; Communication ; Chemistry ; Natural language processing ; Psychology ; Art ; Visual arts ; Epistemology ; Philosophy ; Organic chemistry Various Chemistry Research Topics ; Advanced Chemical Sensor Technologies ; Plant and Biological Electrophysiology Studies
Authors: Luana M. Rosendo | Mónica Antunes | Ana Y. Simão | Ana Teresa Brinca | Gonçalo Catarro | Rodrigo Pelixo | João Martinho | Bruno Pires | Sofia Soares | José F. Cascalheira | Luís A. Passarinha | Tiago Rosado | Mário Barroso | Eugénia Gallardo
Source: Micromachines (review, 2023-12-17)
Field: Chemistry — Spectroscopy

Sensors in the Detection of Abused Substances in Forensic Contexts: A Comprehensive Review Forensic toxicology plays a pivotal role in elucidating the presence of drugs of abuse in both biological and solid samples, thereby aiding criminal investigations and public health initiatives. This review article explores the significance of sensor technologies in this field, focusing on diverse applications and their impact on the determination of drug abuse markers. This manuscript intends to review the transformative role of portable sensor technologies in detecting drugs of abuse in various samples. They offer precise, efficient, and real-time detection capabilities in both biological samples and solid substances. These sensors have become indispensable tools, with particular applications in various scenarios, including traffic stops, crime scenes, and workplace drug testing. The integration of portable sensor technologies in forensic toxicology is a remarkable advancement in the field. It has not only improved the speed and accuracy of drug abuse detection but has also extended the reach of forensic toxicology, making it more accessible and versatile. These advancements continue to shape forensic toxicology, ensuring swift, precise, and reliable results in criminal investigations and public health endeavours. Forensic toxicology ; Drugs of abuse ; Transformative learning ; Field (mathematics) ; Computer science ; Criminal investigation ; Forensic science ; Computer security ; Data science ; Risk analysis (engineering) ; Psychology ; Drug ; Medicine ; Criminology ; Psychiatry ; Chemistry Mass Spectrometry Techniques and Applications ; Forensic Toxicology and Drug Analysis ; Electrochemical sensors and biosensors
Authors: Yingzhen Ma | Christian M. Heil | Gergely Nagy | William T. Heller | Yaxin An | Arthi Jayaraman | Bhuvnesh Bharti
Source: Langmuir (article, 2023-04-13)
Field: Chemistry — Organic Chemistry

Synergistic Role of Temperature and Salinity in Aggregation of Nonionic Surfactant-Coated Silica Nanoparticles The adsorption of nonionic surfactants onto hydrophilic nanoparticles (NPs) is anticipated to increase their stability in aqueous medium. While nonionic surfactants show salinity- and temperature-dependent bulk phase behavior in water, the effects of these two solvent parameters on surfactant adsorption and self-assembly onto NPs are poorly understood. In this study, we combine adsorption isotherms, dispersion transmittance, and small-angle neutron scattering (SANS) to investigate the effects of salinity and temperature on the adsorption of pentaethylene glycol monododecyl ether (C<sub>12</sub>E<sub>5</sub>) surfactant on silica NPs. We find an increase in the amount of surfactant adsorbed onto the NPs with increasing temperature and salinity. Based on SANS measurements and corresponding analysis using computational reverse-engineering analysis of scattering experiments (CREASE), we show that the increase in salinity and temperature results in the aggregation of silica NPs. We further demonstrate the non-monotonic changes in viscosity for the C<sub>12</sub>E<sub>5</sub>-silica NP mixture with increasing temperature and salinity and correlate the observations to the aggregated state of NPs. The study provides a fundamental understanding of the configuration and phase transition of the surfactant-coated NPs and presents a strategy to manipulate the viscosity of such dispersion using temperature as a stimulus. Pulmonary surfactant ; Adsorption ; Chemical engineering ; Viscosity ; Nanoparticle ; Dispersion stability ; Dispersion (optics) ; Chemistry ; Dynamic light scattering ; Solvent ; Salinity ; Small-angle neutron scattering ; Materials science ; Neutron scattering ; Organic chemistry ; Scattering ; Composite material Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions ; Spectroscopy and Quantum Chemical Studies
Authors: Yuchen Liu | Yu Zhou | Dechang Jia | Zhihua Yang | Wenjiu Duan | Daxin Li | Shuzhou Li | Ralf Riedel | Bin Liu
Source: Journal of Advanced Ceramics (article, 2023-02-20)
Field: Materials Science — Ceramics and Composites

Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by <i>ab-initio</i> calculations The atomic structural features and the mechanical properties of amorphous silicoboron carbonitride ceramics with 13 different compositions in the Si-BN-C phase diagram are investigated employing <em>ab-initio</em> calculations. Both chemical bonds and local structures within the amorphous network, relate to the elemental composition. The distribution of nine types of chemical bonds is composition-dependent, where the B-C, Si-N, Si-C and B-N bonds hold a large proportion for all compositions. Si prefers to be tetrahedrally coordinated, while &nbsp;B and N prefer <em>sp<sup>2</sup>-like</em> trigonal coordination. In the case of C, the tetrahedral coordination is predominant at relatively low C content, while the trigonal coordination is found to be the main feature with increasing C content. Such local structural characteristics greatly influence the mechanical properties of SiBCN ceramics. Among the studied amorphous ceramics, SiB<sub>2</sub>C<sub>3</sub>N<sub>2</sub> and SiB<sub>3</sub>C<sub>2</sub>N<sub>3</sub> with low Si content and moderate C and/or BN content have high elastic moduli, high tensile/shear strengths and good debonding capability. The increment of Si, C, and BN content on this basis results in the decrease of mechanical properties. The increasing Si content leads to the increment of Si-contained bonds that reduce the bond strength of SiBCN ceramics, while the latter two cases are attributed to the raise of <em>sp</em><sup>2</sup>-like trigonal configuration of C and BN. These discoveries are expected to guide the composition-tailored optimization of SiBCN ceramics. Amorphous solid ; Materials science ; Ceramic ; Chemical bond ; Crystallography ; Coordination number ; Ab initio ; Content (measure theory) ; Bond length ; Ultimate tensile strength ; Crystal structure ; Composite material ; Ion ; Chemistry Advanced ceramic materials synthesis ; Boron and Carbon Nanomaterials Research ; Advanced materials and composites
Authors: Pier Luigi Gentili | Pasquale Stano
Source: Frontiers in Robotics and AI (article, 2023-09-08)
Field: Materials Science — Materials Chemistry

Tracing a new path in the field of AI and robotics: mimicking human intelligence through chemistry. Part I: molecular and supramolecular chemistry Chemical Artificial Intelligence (CAI) is a brand-new research line that exploits molecular, supramolecular, and systems chemistry in <i>wetware</i> (i.e., in fluid solutions) to imitate some performances of human intelligence and promote unconventional robotics based on molecular assemblies, which act in the microscopic world, otherwise tough to be accessed by humans. It is undoubtedly worth spreading the news that AI researchers can rely on the help of chemists and biotechnologists to reach the ambitious goals of building intelligent systems from scratch. This article reports the first attempt at building a Chemical Artificial Intelligence knowledge map and describes the basic intelligent functions that can be implemented through molecular and supramolecular chemistry. Chemical Artificial Intelligence provides new tools and concepts to mimic human intelligence because it shares, with biological intelligence, the same principles and materials. It enables peculiar dynamics, possibly not accessible in software and hardware domains. Moreover, the development of Chemical Artificial Intelligence will contribute to a deeper understanding of the strict link between intelligence and life, which are two of the most remarkable emergent properties shown by the Complex Systems we call biological organisms. Computer science ; Artificial intelligence ; Robotics ; Supramolecular chemistry ; Artificial life ; Applications of artificial intelligence ; Artificial intelligence, situated approach ; Field (mathematics) ; Data science ; Nanotechnology ; Chemistry ; Robot ; Materials science Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advanced Memory and Neural Computing
Authors: Sen Zhang | Han Bao | Xinyi Shen | Yongyang Song | Shutao Wang
Source: Droplet (article, 2023-09-06)
Field: Materials Science — Materials Chemistry

Building block copolymer particles via self‐assembly within a droplet Abstract The self‐assembly of block copolymers (BCPs) within emulsion droplets is a flexible strategy for the preparation of polymer particles. This strategy permits the fine‐tuning of shapes, internal structures, and surface nanostructures of the polymer particles, thus allowing many applications. Although some literature has reviewed the BCP preparation via self‐assembly within a droplet, a comprehensive summary including in‐depth understanding, controllable preparation, and application is lacked. In this review, we systematically delve into the multiple mechanisms that drive BCP self‐assembly within emulsion droplets, such as commensurability effects for minimizing total free energy, interfacial instability, organized spontaneous emulsification, phase separation of multiple components, and entropy effects between BCPs and nanoparticles. Additionally, a strategy combining selective cross‐linking and disassembly can further generate Janus particles featuring unique structures. Next, various applications across multiple disciplines are discussed, including drug delivery, display, biomedical imaging, macromolecular separation, and fuel cells. Finally, we present an overview of the current challenges and future directions for BCP emulsion self‐assembly, covering mechanism investigation, molecular design, stability control, and application exploration. We anticipate deeper understanding, more varieties, enhanced performance, and broader applications can be achieved with BCP emulsion self‐assembly after addressing the challenge. Nanotechnology ; Materials science ; Self-assembly ; Polymer ; Copolymer ; Emulsion ; Nanoparticle ; Template ; Chemical engineering ; Engineering Block Copolymer Self-Assembly ; Advanced Polymer Synthesis and Characterization ; Pickering emulsions and particle stabilization
Authors: Ekaterina Gunina | I. A. Gorbunova | Sergey S. Rzhevskiy | Yuliya Kenzhebayeva | Semyon V. Bachinin | D. A. Shipilovskikh | K. A. Mitusova | Anna Rogova | Alena N. Kulakova | Alexander S. Timin | Sergei A. Shipilovskikh | Valentin A. Milichko
Source: ACS Applied Optical Materials (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

Inkjet Printing of Biocompatible Luminescent Organic Crystals for Optical Encryption The design and fabrication of optical security marks are of great importance for information encryption and data protection. Herein, biocompatible marks with excellent optical properties, printed easily on arbitrary surfaces, remain a challenge. Here, we report on the design of a series of transparent organic inks based on Gewald’s 2-aminothiophene derivatives, which are utilized then for inkjet printing of large-scale invisible images with 60 μm resolution on arbitrary substrates. The encryption regime is provided through a combination of organic inks possessing different photoluminescence (PL) spectra ranging from 584 to 625 nm. The decoding of such images is achieved in the PL regime manually and can be read with the naked eye upon ultraviolet radiation. The high biocompatibility of the inks, confirmed by the epithelial-like cell line of mouse cutaneous melanoma and mouse embryonic fibroblasts, paves the way to scalable inkjet printing of biocompatible images for optical encryption and goods protection. Encryption ; Biocompatible material ; Photoluminescence ; Luminescence ; Materials science ; Nanotechnology ; Biocompatibility ; Scalability ; Fabrication ; Ultraviolet ; Computer science ; Optoelectronics ; Engineering ; Biomedical engineering ; Computer security Photochromic and Fluorescence Chemistry ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics
Authors: Philip Yox | Frank Cerasoli | Arka Sarkar | Victoria Kyveryga | Gayatri Viswanathan | Davide Donadio | Kirill Kovnir
Source: Journal of the American Chemical Society (article, 2023-02-14)
Field: Materials Science — Materials Chemistry

New Trick for an Old Dog: From Prediction to Properties of “Hidden Clathrates” Ba<sub>2</sub>Zn<sub>5</sub>As<sub>6</sub> and Ba<sub>2</sub>Zn<sub>5</sub>Sb<sub>6</sub> The zinc-antimony phase space has been heavily investigated due to the structural complexity and abundance of high-performing thermoelectric materials. Consequentially, the desire to use zinc and antimony as framework elements to encage rattling cations and achieve phonon-glass-electron-crystal-type properties has remained an enticing goal with only two alkali metal clathrates to date, Cs<sub>8</sub>Zn<sub>18</sub>Sb<sub>28</sub> and K<sub>58</sub>Zn<sub>122</sub>Sb<sub>207</sub>. Guided by Zintl electron-counting predictions, we explored the Ba-Zn-<i>Pn</i> (<i>Pn</i> = As, Sb) phase space proximal to the expected composition of the type-I clathrate. In situ powder X-ray diffraction studies revealed two "hidden" compounds which can only be synthesized in a narrow temperature range. The ex situ synthesis and crystal growth unveiled that instead of type-I clathrates, compositionally close but structurally different new clathrate-like compounds formed, Ba<sub>2</sub>Zn<sub>5</sub>As<sub>6</sub> and Ba<sub>2</sub>Zn<sub>5</sub>Sb<sub>6</sub>. These materials crystallize in a unique structure, in the orthorhombic space group <i>Pmna</i> with the Wyckoff sequence <i>i</i><sup><i>2</i></sup><i>h</i><sup><i>6</i></sup><i>gfe</i>. Single-phase synthesis enabled the exploration of their transport properties. Rattling of the Ba cations in oversized cages manifested low thermal conductivity, which, coupled with the high Seebeck coefficients observed, are prerequisites for a promising thermoelectric material. Potential for further optimization of the thermoelectric performance by aliovalent doping was computationally analyzed. Orthorhombic crystal system ; Antimony ; Clathrate hydrate ; Thermoelectric effect ; Chemistry ; Thermoelectric materials ; Zintl phase ; Crystallography ; Phase (matter) ; Crystal structure ; Zinc ; Electron diffraction ; Inorganic chemistry ; Diffraction ; Hydrate ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Mohamed Mohamady Ghobashy | Amal F. Abd El-Gawad | S.A. Fayek | M.A. Farahat | M.I.M. Ismail | Ahmed M. Elbarbary | A. I. Sharshir
Source: Scientific Reports (article, 2023-05-09)
Field: Materials Science — Polymers and Plastics

Gamma irradiation induced surface modification of (PVC/HDPE)/ZnO nanocomposite for enhancing the oil removal and conductivity using COMSOL multiphysics Blend nanocomposite film was prepared by loadings of irradiated ZnO in ratios of (5 wt%) inside the PVC/HDPE matrix using a hot-melt extruder technique. The physical and chemical properties of the irradiated and unirradiated ZnO samples are compared. The Vis-UV spectrum of ZnO shows an absorption peak at a wavelength of 373 nm that was slightly red-shifted to 375 nm for an irradiated sample of ZnO at a dose of 25 kGy due to the defect of crystal structure by the oxygen vacancy during gamma irradiations. This growth of the defect site leads to a decrease in energy gaps from 3.8 to 2.08 eV. AC conductivity of ZnO sample increased after the gamma irradiation process (25 kGy). The (PVC/HDPE)/ZnO nanocomposites were re-irradiated with γ rays at 25 kGy in the presence of four different media (silicon oil, sodium silicate, paraffin wax and water). FTIR and XRD were performed to monitor the changes in chemical composition. The new peak at 1723 cm<sup>-1</sup> attributed to C=O groups was observed in irradiated (PVC/HDPE)ZnO samples at only sodium silicate and water media. This process induced new function groups on the surface of the (PVC/HDPE)/ZnO blend sample. This work aims to develop (PVC/HDPE)ZnO for oil/water separation. The highest oil adsorption capability was observed in samples functionalized by C=O groups based on the different tested oils. The results suggest that the surface characterization of the (PVC/HDPE)/ZnO can be modified to enhance the oil adsorption potential. Further, the gamma irradiation dose significantly enhanced the AC conductivity compared to the unirradiated sample. According to COMSOL Multiphysics, the irradiated sample (PVC/HDPE)ZnO in water shows perfect uniform electric field distribution in medium voltage cables (22.000 V). Multiphysics ; Surface modification ; Nanocomposite ; Irradiation ; High-density polyethylene ; Materials science ; Conductivity ; Gamma irradiation ; Composite material ; Chemical engineering ; Chemistry ; Polyethylene ; Finite element method Polymer Nanocomposite Synthesis and Irradiation ; Analytical Chemistry and Sensors ; Conducting polymers and applications