jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: J. Terence Blaskovits | Marc H. Garner | Clémence Corminbœuf
Source: ChemRxiv (preprint, 2022-12-07)
Field: Chemistry — Organic Chemistry

Aromaticity-driven singlet-triplet inversions Molecules with inversion of the singlet and triplet excited state energies are highly promising for the development of a new generation of OLED emitters. Currently, only one class of molecules with these inversions have been identified, in the form of azaphenalenes. Here, we screen a curated database of reported organic crystal structures to identify existing compounds for violations of Hund’s rule in the lowest excited states and identify two new classes of molecules with this behavior. The first is a class of zwitterions where the singlet-triplet inversions occur in the third excited singlet state, which limits their relevance to molecular emitters. The second class consists of two high-symmetry odd-membered polycyclic aromatic hydrocarbons, a fused azulene dimer and a bicalicene, where the lowest excited singlet states violate Hund’s rule. The high D2h symmetry of the two molecules is stabilized by the connectivity of the polycyclic structure, which we rationalize by studying the aromaticity of the ring components. This class of aromaticity-stabilized high-symmetry hydrocarbons shows promise as the next generation of building blocks for organic light-emitting diode emitters. Excited state ; Aromaticity ; Singlet state ; Singlet fission ; Molecule ; Dimer ; Chemistry ; OLED ; Triplet state ; Chemical physics ; Computational chemistry ; Physics ; Atomic physics ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Organic Light-Emitting Diodes Research
Authors: Eduard Lysenkov
Source: Èlektronnoe modelirovanie (article, 2022-07-10)
Field: Materials Science — Materials Chemistry

Modeling of Percolation Behavior of Thermal Conductivity in Polymer Nanocomposites Containing Carbon Nanotubes An overview of the most correct mathematical models for describing the thermal conductivity of polymer-carbon nanotube systems, which characterize percolation behavior, is given. It is shown that the Landauer model, which does not take into account the presence of a percolation transition at low filler concentrations, is in poor agreement with the experiment. The sigmoidal model describes experimental data well, but is purely empirical. Zhang's model turned out to be incorrect for this type of system, as it was designed for a system with a high filler content. The scaling model showed good agreement with experimental data for a system with a low percolation threshold. Percolation (cognitive psychology) ; Carbon nanotube ; Percolation threshold ; Materials science ; Percolation theory ; Thermal conductivity ; Nanocomposite ; Scaling ; Percolation critical exponents ; Polymer nanocomposite ; Conductivity ; Polymer ; Thermal conduction ; Statistical physics ; Composite material ; Thermodynamics ; Electrical resistivity and conductivity ; Physics ; Mathematics ; Chemistry ; Physical chemistry Carbon Nanotubes in Composites ; Thermal properties of materials ; Composite Material Mechanics
Authors: Irina Guseva Canu | Guillaume Suárez | Jean‐Jacques Sauvain | Nancy B. Hopf | Camille Crézé | Maud Hemmendinger | Carlos Fito | Giulia Squillacioti | Federica Ghelli | Martina Buglisi | Giacomo Garzaro | Enrico Bergamaschi
Source: Safety and Health at Work (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Implementation of a harmonized approach for monitoring exposure to engineered and incidental nanoparticles and their potential health effects: First results from the EU-LIFE project NanoExplore Introduction: We aimed at validating a harmonized protocol for monitoring occupational exposure to engineered/incidental nanoparticles (EINP) and to assess their health effects. Materials and Methods: A multicentric prospective cohort study was designed involving repeated field campaigns of 4-day exposure monitoring and two biological samplings, at the beginning (T1) and at the end (T2) of working week. To detect a significant difference in effect biomarkers of at least 25%, a sample size of 120 workers (60 exposed, 60 non-exposed) was determined, along with two control groups, internal and external to company. The protocol feasibility was tested in three countries: Switzerland, Spain, and Italy. Number and mass concentration, morphology, size distribution and surface area of EINP were measured, and effect biomarkers (oxidative stress and inflammation) were assessed in exhaled breath condensate (EBC) and/or urine samples. Results: The preliminary results of 42 external controls showed no significant change in effect biomarker levels between T1 and T2, with the exception of malondialdehyde and 8-Isoprostane in EBC. The biomarkers levels were within the ranges reported in healthy adults. The analysis of data and samples collected in 60 exposed workers and 36 internal controls recruited at six EINP-handling facilities are ongoing. Conclusions: These findings confirm the feasibility of the harmonized protocol. For its implementation, a particular effort on organization, coordination and communication between each team was mandatory, particularly during COVID time. Risk analysis (engineering) ; Computer science ; Environmental health ; Engineering ; Business ; Medicine Nanoparticles: synthesis and applications ; Air Quality and Health Impacts ; Health, Environment, Cognitive Aging
Authors: A. B. Ojo | A. I. Oni | D. Rotimi | Matthew Iyobhebhe | P. O. Adeniji | Justina Y. Talabi | Oluwafemi Adeleke Ojo
Source: The Ukrainian Biochemical Journal (article, 2022-07-11)
Field: Materials Science — Biomaterials

Nanoparticles application as a therapeutic strategy for diabetes mellitus management The prevalence of diabetes, as reported by the World Health Organization and the International Diabetes Federation, has raised many eyebrows about the dangers of diabetes mellitus to society, leading to the development of various therapeutic techniques, including nanotechnological, in the management of this disease. This review discusses silver, gold, ceramic, alloy, magnetic, silica, polymeric nanoparticles and their various applications in diabetes management which may help to reduce the incidence of diabetes and its complication. Diabetes mellitus ; Medicine ; Disease ; Intensive care medicine ; Complication ; Nanotechnology ; Internal medicine ; Materials science ; Endocrinology Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; Advanced Nanomaterials in Catalysis
Authors: Shomik Verma | Daniel Farrell | Rachel C. Evans
Source: ChemRxiv (preprint, 2022-11-07)
Field: Chemistry — Physical and Theoretical Chemistry

Ray trace modeling to characterize efficiency of unconventional luminescent solar concentrator geometries Luminescent solar concentrators (LSCs) are a promising technology to help integrate solar cells into the built environment, as they are colorful, semi-transparent, and can collect diffuse light. While LSCs have traditionally been cuboidal, in recent years a variety of unconventional geometries have arisen, for example circular, curved, polygonal, wedged, and leaf-shaped designs. These new designs can help reduce optical losses, facilitate incorporation into the built environment or unlock new applications. However, as fabrication of complex geometries can be time- and resource-intensive, the ability to simulate the expected LSC performance prior to production would be highly advantageous. While a variety of softwares exist to model LSCs, they either cannot be applied to unconventional geometries, are not open-source, or are not tractable for most users. Therefore, here we introduce a significant upgrade of the widely-used Monte Carlo ray-trace software pvTrace to include: (i) capability to characterize unconventional geometries and improved relevance to standard measurement configurations; (ii) increased computational efficiency; and (iii) a graphical user interface (GUI) for ease-of-use. We first test these upgrades using devices from the literature, as well as experimental results from in-house fabricated LSCs, with agreement within 1% obtained for the simulated versus measured external photon efficiency. We then demonstrate the broad applicability of pvTrace by simulating 20 different unconventional geometries, including a variety of different shapes and manufacturing techniques. We show that pvTrace can be used to predict meaningful physical phenomena, including enhanced optical efficiency using 3D printed devices. The more versatile and accessible computational workflow afforded by the upgraded pvTrace, coupled with 3D printed prototypes, will enable rapid screening of more intricate LSC architectures, while reducing experimental waste. Our goal is that this accelerates sustainability-driven design in the LSC field, leading to higher optical efficiency or increased utility. Concentrator ; Computer science ; TRACE (psycholinguistics) ; Upgrade ; Variety (cybernetics) ; Software ; Common emitter ; Monte Carlo method ; Computational science ; Graphical user interface ; Photovoltaic system ; Optics ; Simulation ; Optoelectronics ; Materials science ; Physics ; Engineering ; Electrical engineering ; Artificial intelligence ; Telecommunications Photochemistry and Electron Transfer Studies ; Glass properties and applications ; TiO2 Photocatalysis and Solar Cells
Authors: Mazen Ahmed Muherei | Amer B. BinMerdhah | Salem OS. Baarimah
Source: IARJSET (article, 2022-03-30)
Field: Chemistry — Analytical Chemistry

Evaluation and Improvement of Bubble Point Pressure Correlations for Yemeni Crude Oils One of the most important PVT properties is the bubble point pressure. Ideally, in the laboratory the bubble point pressure is determined experimentally. Empirical PVT correlations becomes the best alternative when laboratory PVT analysis is not readily. This study evaluates and improves the most frequently used bubble point pressure empirical correlations for Yemeni crude oils using both Microsoft Excel and MATLAB. To validate and compare the performance and accuracy of the improved bubble point pressure correlations, an average absolute percent relative error (AAPRE) was applied. A total of 138 data sets of different crude oils from Yemeni reservoirs were used. The results showed that Levitan and Murtha modified correlation outperforms the most common published empirical correlations with least an average absolute percent relative error (AAPRE) followed by Labedi and Hassan correlations for predicting the bubble point pressure for Yemeni crude oils. Crude oil ; Bubble point ; Bubble ; Petroleum engineering ; Pour point ; Point (geometry) ; Environmental science ; Pulp and paper industry ; Mathematics ; Mechanics ; Physics ; Thermodynamics ; Engineering Petroleum Processing and Analysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Zhikang Wang
Source:  (article, 2022-04-26)
Field: Chemistry — Physical and Theoretical Chemistry

On Information as the Form of the Interaction between the Hierarchies of the Material System This study focuses on the relationship between the material system and information. Wiener said, &ldquo;Information is information, not matter or energy&rdquo;. So far, what information is still a problem for the philosophy of information. This paper will recognize and define information from a new special perspective where information is understood or defined as the form of interaction between different layers of the material system, and demonstrate this idea based on the modern complexity system theory. Computer science ; Perspective (graphical) ; Information system ; Information theory ; Interaction information ; Theoretical computer science ; Epistemology ; Human–computer interaction ; Artificial intelligence ; Mathematics ; Engineering ; Philosophy History and advancements in chemistry ; Design Education and Practice ; Cognitive Science and Education Research
Authors: Batuhan Yildirim | A. L. Washington | James Doutch | Jacqueline M. Cole
Source: RSC Advances (article, 2022-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Calculating small-angle scattering intensity functions from electron-microscopy images We outline procedures to calculate small-angle scattering (SAS) intensity functions from 2-dimensional electron-microscopy (EM) images. Two types of scattering systems were considered: (a) the sample is a set of particles confined to a plane; or (b) the sample is modelled as parallel, infinitely long cylinders that extend into the image plane. In each case, an EM image is segmented into particle instances and the background, whereby coordinates and morphological parameters are computed and used to calculate the constituents of the SAS-intensity function. We compare our results with experimental SAS data, discuss limitations, both general and case specific, and outline some applications of this method which could potentially complement experimental SAS. Scattering ; Intensity (physics) ; Small-angle scattering ; Electron microscope ; Electron scattering ; Electron ; Optics ; Microscopy ; Small-angle X-ray scattering ; Physics ; Materials science ; Chemistry ; Nuclear physics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Advancements in Photolithography Techniques
Authors: Dua Fatima | Faiza Waseem | Nadia Iqbal | Tehseen Riaz | Irfan Bashir | Tooba Mehboob
Source: FRONTIERS IN CHEMICAL SCIENCES (article, 2022-12-31)
Field: Chemistry — Organic Chemistry

A Comprehensive Review: Drug Interactions and Polypharmacy The aim of our study is to identify the drug interactions due to polypharmacy. We tried to identify the possible risk factors, outcomes and management of polypharmacy especially in older patients. A medication interaction happens when the impact of one medication is changed by the presence of another. Many interfacing drugs can be controlled securely without making any mischief to the patient through cautious checking and dose change. Notwithstanding, prescriptions should possibly be regulated together if the outcomes are perceived and the danger of mischief is exceeded by the helpful benefits. Polypharmacy is portrayed as "the utilization of various meds or potentially the combination of a greater number of prescriptions than are clinically prescribed, speaking to superfluous medication use." Polypharmacy includes the number of meds taken by the patient, the provision of at least one wrong meds, or a combination of both, which can expand the danger for adverse medication occasions (ADEs), underutilization of drug, and redundancy of medication. Polypharmacy Management is an entire framework approach that upgrades the consideration of multimorbid patients through amplifying advantage while decreasing the dangers of improper polypharmacy. Prescription review and assessment is an intercession that should be ordinarily performed by clinical drug specialists to improve medicine harmlessness and drug therapy results, and guarantee ideal prescription use. There should be a proper and strong role and communication of Physicians, Pharmacists, and Patients in society, especially in developing countries. The potential risk factors should be identified like dietary factors interact with the drug therapy sothat adverse reactions can be identified and avoided. Polypharmacy ; Drug ; Medicine ; Pharmacology Synthesis of Tetrazole Derivatives
Authors: Ivar E. Reimanis
Source:  (article, 2022-08-06)
Field: Materials Science — Materials Chemistry

2022 Solid State Studies in Ceramics GRC and GRS Final Conference Program and Registration List Solid-state ; Ceramic ; State (computer science) ; Materials science ; Computer science ; Engineering physics ; Environmental science ; Physics ; Metallurgy ; Algorithm Nuclear materials and radiation effects ; Advanced ceramic materials synthesis ; X-ray Diffraction in Crystallography
Authors: Xiaoshi Jia | Xiaohan Liu | Lina Cui
Source: Advances in Engineering Technology Research (article, 2022-05-17)
Field: Materials Science — Polymers and Plastics

Study on Improving Sewing Damage of Cuprammonium Fabric Cuprammonium fibers are usually used to prepare high-grade silk fabrics as its thin, soft, and suitable luster characters. Because of its smoothy surface of one single filament, which made the coefficient friction is lower than other common fibers, like cotton, hemp. The cuprammonium filament fabrics are apt to be punctured during the manufacturing processes of garment. Which damages the surface luster of the fabrics and seriously affects the quality of the finished garment. A method of adding a double-sided fusible interlining to the middle of two layers cuprammonium fabric to enhance the cohesion force and improve the suture damage of the fabric is introduced in this manuscript. A sewing damage measurement system is set up to measure the improving effect. Sample with or without treated under different circumstances the effects of sewing damage are discussed. Fixing the needle stitch length as 2.0 mm, the effect of the wider adhesive interlining on improving the sewing damage is better. And the width of adhesive interlining is 1.0 cm, the longer stitch length is better. An excellent improvement is found to improve the stitching damage of this type of fabric, thereby improving the quality of the garment. Image stitching ; Materials science ; Composite material ; Interlining ; Adhesive ; Computer science ; Layer (electronics) Textile materials and evaluations
Authors: Christos Tselios | Pantelis Georgiou | Christina Politi | Antonio Hurtado | Dimitris Alexandropoulos
Source:  (preprint, 2022-12-24)
Field: Materials Science — Materials Chemistry

Polarization Modulation in Quantum Dot Spin-VCSELs for Ultrafast Data Transmission &lt;p&gt;Spin-Vertical Cavity Surface Emitting Lasers (spin-VCSELs) are undergoing increasing research effort for new paradigms in high-speed optical communications and photon-enabled computing. To date research in spin-VCSELs has mostly focused on Quantum-Well (QW) devices. However, novel Quantum-Dot (QD) spin-VCSELs, offer enhanced parameter controls permitting the effective, dynamical and ultrafast manipulation of their light emission’s polarization. In the present contribution we investigate in detail the operation of QD spin-VCSELs subject to polarization modulation for their use as ultrafast light sources in optical communication systems. We reveal that QD spin-VCSELs outperform their QW counterparts in terms of modulation efficiency, yielding a nearly two- fold improvement. We also analyse the impact of key device parameters in QD spin-VCSELs (e.g. photon decay rate and intra-dot relaxation rate) on the large signal modulation performance with regard to optical modulation amplitude and eye-diagram opening penalty. We show that in addition to exhibiting enhanced polarization modulation performance for data rates up to $250Gb/s$, QD spin-VCSELs enable operation in dual (ground and excited state) emission thus allowing future exciting routes for multiplexing of information in optical communication links.&lt;/p&gt; Ultrashort pulse ; Optoelectronics ; Quantum dot ; Polarization (electrochemistry) ; Physics ; Optical communication ; Quantum well ; Modulation (music) ; Laser ; Materials science ; Optics ; Chemistry Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; Molecular Junctions and Nanostructures
Authors: A. Stawowy | R. Wrona | Marcin Sawczuk | D. Lasek
Source: Archives of Foundry Engineering (article, 2022-12-27)
Field: Materials Science — Materials Chemistry

Profitability of Photovoltaic and Energy Storage System in a Foundry Plant The article presents a case study on the effectiveness of photovoltaic farm and battery energy storage in one of the Polish foundries. In the study, we consider two investment options: stand-alone PV farm of 1MWp and the farm together with battery energy storage with a maximum capacity of 4MWh. The Payback Period and Net Present Value were used as measures of investment profitability. The paper provides a detailed presentation of the assumptions made, as well as the PV electricity production model of the farm and the optimization model that determines the operation cycle of the energy storage. The case study presented in the article shows that the PV farm is economically sensible and profitable, but the battery energy storage is too costly to give a positive economic effect. Energy storage is an important element that provides flexibility in the energy supply system, so it is necessary to find a technical solution that gives this flexibility. Such a solution could be a virtual power plant, which could include a foundry energy system with a RES installation inside. Foundry ; Materials science ; Profitability index ; Photovoltaic system ; Manufacturing engineering ; Process engineering ; Energy storage ; Metallurgy ; Engineering ; Business ; Electrical engineering Metallurgy and Material Science ; Renewable energy and sustainable power systems ; Induction Heating and Inverter Technology
Authors: Vinh Tran-Quang | Viet T. Dao | Tran Quang Hung | Van Ngoc Duong
Source: Smart Systems and Devices (article, 2022-01-15)
Field: Materials Science — Materials Chemistry

An IoT System for Radioactive Material Detection in Scrap Metal Recycling and Production Facilities A radioactive source that is not under regulatory control because it is abandoned, lost, misplaced, stolen, or transferred without proper authorization is referred to as an orphan source. The melting of an orphan source, when mixed with scrap metal, has resulted in contaminated recycled metal and wastes; the consequences will be very serious for humans and the environment. In this paper, we propose and develop an Internet of Radiation Sensor System (IoRSS) to enhance the use of nuclear detection systems to detect nuclear and other radioactive materials out of regulatory control at points of entry/exit and other trade locations of scrap metal recycling and production facilities. The proposed IoRSS creates a robust and flexible network architecture along with advanced data fusion algorithms that combine information from many detectors. The test results show that the IoRSS system allows for accurate detection of radioactive sources and provides appropriate radiation incident response plans. Scrap ; Radioactive source ; Radioactive waste ; Authorization ; Production (economics) ; Radioactive contamination ; Waste management ; Computer science ; Environmental science ; Computer security ; Engineering ; Contamination ; Detector ; Telecommunications ; Mechanical engineering Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies
Authors: Hrvoje Dorić | Nenad Bolf | Damir Šahnić
Source: Tehnicki vjesnik - Technical Gazette (article, 2022-04-18)
Field: Materials Science — Materials Chemistry

Development of Crystallization Calibration Model for Real-Time Monitoring of Fosamprenavir Calcium Particle Size Distribution New approach in development of a calibration model for continuous monitoring of particle size distribution during crystallization of Fosamprenavir Calcium in a laboratory scale set-up is presented. Calibration models were developed based on data generated from Fosamprenavir Calcium crystallization experiments. The applicability of the method for continuous monitoring was explored comparing particle size distributions calculated from the developed model and particle size distributions determined by the laser light scattering method. Based on the calibration model of the particular process, partial least squares regression algorithm for continuous monitoring of particle size distribution was derived and applied and the results were validated. Presented method finds its application for real-time monitoring of particle size distribution, based on chord length distribution measurements. Particle-size distribution ; Crystallization ; Materials science ; Calibration ; Particle size ; Biological system ; Chemical engineering ; Mathematics ; Statistics ; Engineering ; Biology Crystallization and Solubility Studies