jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Laura van Utenhove
Source: Research Repository (Delft University of Technology) (article, 2019-01-01)
Field: Materials Science — Metals and Alloys

Characterisation of a functionally graded duplex stainless steel: fabricated by Gas Tungsten Arc Welding Functionally graded materials (FGM) are a class of materials in which the chemical composition or microstructure varies as a function of position, offering unique material properties. In this study, a functionally graded structure was manufactured using Gas Tungsten Arc Welding and a double wire feed device. The wire feed rate was changed step by step of the austenitic AISI 316L and ferritic AISI 430L stainless steel wire, creating a chemically graded duplex stainless steel structure. The structure, approximately 30 mm in height, was investigated using Optical Microscopy, X-Ray Diffraction, X-Ray Fluorescence and Energy Dispersive X-Ray Spectroscopy. The transverse section is composed of large elongated grains. The chemical analysis revealed a relatively smooth change in Nickel and Molybdenum composition over the section, due to remelting of previously deposited layers. The graded material showed a gradual transition in phase fractions from mainly austenite and some ferrite to mainly ferrite and some austenite, to fully ferric structure. There were no brittle phases detected in the structure. Materials science ; Austenite ; Welding ; Ferrite (magnet) ; Metallurgy ; Microstructure ; Tungsten ; Gas tungsten arc welding ; Molybdenum ; Chemical composition ; Composite material ; Arc welding Hydrogen embrittlement and corrosion behaviors in metals ; Anodic Oxide Films and Nanostructures ; Corrosion Behavior and Inhibition
Authors: Bassima A. Abed Al-Hadi
Source: Mağallaẗ ʻulūm al-rāfidayn (article, 2019-03-01)
Field: Chemistry — Electrochemistry

Effect of Triton X-100 on the Spectrophotometric Determination of Aluminium in the Presence of Iron(III) - Application to Various Water Samples An accurate simple, rapid and direct spectrophotometric method for the determination of aluminium in presence of iron (III) was developed. The method is based on the reaction of aluminium (III) with xylenol orange at pH 4.3 using potassium hydrogen phthalate buffer solution to form a stable orange-red coloured complex which has maximum absorption at 512 nm. This study is showing the effect of triton X-100 on the spectrophotometric determination of aluminium which effected the stability, limits of Beer's law, blanck value and final absorption spectrum. Beer's law was obeyed over the range of (1-200) μg/25 ml (i.e 0.04-8.0 ppm). The molar absorptivity and Sandell's sensitivity of the coloured complex are 1.173×104 l.mol-1.cm-1, 0.00230 μg.cm-2 respectively. The interference caused by iron (III) was suppressed by adding sodium cyanide as masking agent. The method has been applied successfully for determining aluminium (III) in various water samples. The same work was done for the spectrophotometric determination of aluminium in the absences of triton X-100. While the analytical parameters recorded are 1.045×104 l.mol-1.cm-1, 0.00258 μg.cm-2, the molar absorptivity and Sandell's sensitivity of the coloured complex respectively, and limits of Beer's law are (5-100) μg/25ml (i.e. 0.2-4.0 ppm). Molar absorptivity ; Chemistry ; Xylenol orange ; Aluminium ; Spectrophotometry ; Masking agent ; Buffer solution ; Nuclear chemistry ; Analytical Chemistry (journal) ; Color reaction ; Chromatography ; Reagent Electrochemical Analysis and Applications ; Analytical chemistry methods development ; Extraction and Separation Processes
Authors: Hiroshi Yokota | Toshihiro Kawakatsu
Source: arXiv (Cornell University) (preprint, 2019-07-04)
Field: Materials Science — Polymers and Plastics

Nucleation theory of polymer crystallization with conformation entropy Based on classical nucleation theory, we propose a couple of theoretical models for the nucleation of polymer crystallization, i.e. one for a single chain system (Model S) and the other for a multi-chain system (Model M). In these models, we assume that the nucleus is composed of tails, loops and a cylindrical ordered region, and we evaluate the conformation entropy explicitly by introducing a transfer matrix. Using these two models, we evaluate the occurrence probability of critical nucleus as a function of the polymer chain stiffness. We found that the critical nucleus in Model M is easier to occur than in Model S because, for semi-flexible chains, the nucleus in Model M can grow by adding a new polymer chain into the nucleus rather than to diminish the loop and tail parts as in the case of Model S. Nucleation ; Nucleus ; Crystallization ; Polymer ; Chain (unit) ; Entropy (arrow of time) ; Statistical physics ; Crystallization of polymers ; Thermodynamics ; Transfer matrix ; Materials science ; Chemical physics ; Physics ; Computer science ; Quantum mechanics Polymer crystallization and properties ; Material Dynamics and Properties ; Machine Learning in Materials Science
Authors: Э. Е. Сон | Igor A. Abrikosov | Alexandra Khvan | P. R. Levashov
Source: Physical Sciences and Technology (article, 2019-12-26)
Field: Materials Science — Materials Chemistry

Quantum methods in the development of new materials The analysis of quantum methods for supercomputer simulations “ab initio”, quantum Monte-Carlo (QMC), Density Functional Theory (DFT) and semiempirical approaches like Tomas-Fermi at finite temperatures (TFFT) for gas, plasma and solid phases equilibrium thermodynamics and transport properties are presented. Thermodynamic potentials, entropy, specific enthalpy and their derivatives, specific heat capacity, velocity of sound, shock wave entropy behavior, diffusion, thermal and electrical conductivity, dielectric functions of the new materials for Atomic Energy Industry are analysed. The results are presented in the developed Data Base of Atomic Materials. Equation of state for aluminium melting, temperature dependence of Al thermal conductivity, the thermal pressure of the electrons for tungsten and Al dielectric function are obtained on the basis of experiment and simulation and compared with other works.&nbsp; Al shock adiabats, Al temperature – density and Al sound velocity are analysed by using QMD and MPTEOS simulations. Porous W pressure – mass velocity is investigated using experiments and simulations by QMD Thermal conductivity ; Thermodynamics ; Heat capacity ; Internal energy ; Materials science ; Enthalpy ; Density functional theory ; Equation of state ; Chemistry ; Physics ; Computational chemistry Machine Learning in Materials Science ; High-pressure geophysics and materials ; Advanced Materials Characterization Techniques
Authors: Kawkab Ali Hussain | Rudolf Mrcia | M | Alan | Dan | Ruslan | Douglas Uko | Andre Mati | K | A Davood | S Ali | Hossein | S Cardoso | J Gomes | L Borges | E Hollauer | Eduardo Andrs | Andrey | -B Liu Tian | Peny Yan-F | -M Wu Xin | K Vladyslav | Jack | Doyle Kt | Sascha Joachim | William | Xu Hui | -Y | Zou Jian-W | Gui-X Hu | Wang | Y Lee | R Parr | - Xie Ya | Liu Hong-X | Wang Zun-Y | -D Li | V Ali | M Mehdi | G Farhad | N ; -Na-A Chanin | N Thanakorn | P Virapong | D Omar | Padmakar | Mohammad | M Pyung-Keun | S Nack-Do
Source: University of Thi-Qar Journal (article, 2019-04-18)
Field: Chemistry — Organic Chemistry

Prediction of Dipole Moment (µ) for Aniline substituted, Calculation theory and ( QSPR) Techniques. Calculated theory for dipole moment (), of aniline substituted have been conducted. The study was done by using molecular modeling. The calculation was performed by different methods PM3, PM6, and MP2 at 6-31G(d,p(basis set and predicted dipole moment () by QSPR. The relationship analysis between dipole moment (), and physicochemical properties understudy was done by multiple linear regression (MLR) analysis to produce the equation that relates the structural features to the dipole moment (), properties. The results show good models with one and two parameters linear equations. The best model predicted in this study was the eq.6, with excellent statistical fit as evident from its R 2 = 0.972, F = 41.455, S = 0.329, and Ra 2 = 0.949, the model including the descriptors [LogP, surface(A), surface(G), T.E REF and E.GAP], which showed insignificant role in the dipole moment (), of compounds. And this could potentially offer a new opportunity in the design of novel properties or extended to other compounds. Quantitative structure–activity relationship ; Aniline ; Moment (physics) ; Dipole ; Computational chemistry ; Bond dipole moment ; Mathematics ; Chemistry ; Transition dipole moment ; Organic chemistry ; Physics ; Stereochemistry ; Quantum mechanics Inorganic and Organometallic Chemistry ; Molecular Sensors and Ion Detection ; Nonlinear Optical Materials Research
Authors: Eva Brayfindley
Source: NCSU Libraries Repository (North Carolina State University Libraries) (article, 2019-08-15)
Field: Materials Science — Materials Chemistry

Automated Defect Detection in Spent Nuclear Fuels in Wet Storage Using Machine Learning and Image Analysis Techniques. BRAYFINDLEY, EVANGELINA. Image processing ; Computer science ; Artificial intelligence ; Environmental science ; Computer vision ; Process engineering ; Pattern recognition (psychology) ; Image (mathematics) ; Engineering Nuclear Materials and Properties ; Mineral Processing and Grinding
Authors: Nafise Masomi | Elham Ghanbari | Mohammad Taghi Adl
Source: American Journal of Data Mining and Knowledge Discovery (article, 2019-01-01)
Field: Chemistry — Analytical Chemistry

Data Mining Technique Used in Order to Analysis the Capacitive Sensor Data mining, also referred to as knowledge extraction from databases, is one of the most important analytical methods for identifying the relationships between the various elements of the information collected in order to discover the useful knowledge and support of strategic decision-making and sustainable development systems in various industries. Mathematical modeling, quantitative analysis of data and new algorithms can identify new relationships between different data, which in turn leads to competitive advantage. Olive oil is one of the most important agricultural crops due to its digestive properties and economic status. However, olive oil production is a costly process which causes an expensive price of the final product. The most jobbery ways during olive oil production consist of mixing other oils such as maize, sunflower, Canola and corn into the olive oil. So, the aim of this study was to develop a dielectric-based system to Authenticate in olive oil using cylindrical capacitive sensor. For categorizing of fake olive oil by using frequency specification, Support vector machine, linear regression, Ensemble Trees and Gaussian was developed. A set of 16 samples of olive oil, sunflower, canola and corn oil which mixed with different ratio of Authentication, were used for calibration and evaluation of developed system. Canola ; Support vector machine ; Sunflower oil ; Data mining ; Olive oil ; Computer science ; Artificial intelligence ; Food science Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies
Authors: Benjamin D. Datko
Source: UNM’s Digital Repository (University of New Mexico) (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

TRIPLET POPULATION DYNAMICS AND EXCITED STATE RELAXATION IN CHALCOGENOPHENE POLYMERS The conventional understanding of intersystem crossing in multichromophoric conju- gated polymers is usually depicted via a pure electronic model, neglecting contributions of vibrations or conformational order. Obtaining accurate structure-function correlations on spin-conversion processes involving photogenerated singlet excitons to triplet excitons and the excited state dynamics requires sensitivity to the subtle conformational ordering within conjugated polymers. This dissertation seeks to understand the kinetics of multi-exciton singlet-triplet interactions and the excited state relaxation of chalcogen containing (S, Se) conjugated polymers. Utilizing single molecule modulation spectroscopy allows determi- nation of triplet formation of individual conjugated polymer chains and aggregates. This technique resolves triplet-induced fluorescence quenching to ascertain the dynamics of the triplet population. In parallel, we have utilized the solutions to the probabilistic master equation describing the time-dependent kinetics of triplet formation. Finally, investigat- ing the excited state relaxation of strongly aggregating, non-emissive poly(3-decylthieneyl- enevinylene) (P3DTV)anditsheavyatomanalogpoly(3-decyl-seleneylenevinylene) (P3DSV) we demonstrate an alternative hypothesis for the observed ultrafast excited state dynamics. Excited state ; Dynamics (music) ; Population ; Relaxation (psychology) ; State (computer science) ; Polymer ; Statistical physics ; Physics ; Chemical physics ; Computer science ; Quantum mechanics ; Nuclear magnetic resonance ; Sociology ; Psychology ; Demography ; Neuroscience Chemical Thermodynamics and Molecular Structure
Authors: Heather E. McKiernan
Source: Digital Commons - DU (University of Denver) (article, 2019-01-01)
Field: Chemistry — Spectroscopy

Targeted-Ion Mass Spectrometry for the Identification of Forensically Relevant Biological Fluids and Samples from Sexual Assault Evidence Forensic practitioners have long sought efficient and reliable means for identifying those samples that are best suited for successful genetic profiling. Traditional serological screening methodologies rely upon enzyme activity and antibody-based serological tests. These tests can be consumptive, laborious and costly while reliance on antibody-based serological testing can be prone to error. Positive results resulting from non-target biological fluids, the potential for cross- reactivity and non-specific binding events yield merely presumptive results. This has led forensic biologists to omit serological testing, at least in the case of sexual assault kit samples, in favor of Y-Screen assays. While these Y-Screen approaches achieve rapid screening of samples for the presence of a detectible male DNA, they do not provide any serological information and therefore lack critical investigative/biological context. A more sensitive and accurate technology for the confirmatory identification of biological fluids would greatly bolster the weight of serological evidence presented in court and assist with more informed sample prioritization. A particularly promising approach combines high- specificity protein biomarkers with a target-ion mass spectrometry. Applying absolute quantitation of protein targets in the biomarker panel will enable forensic practitioners to make fuller use of serological information in their decision making on downstream analyses in order to improve the successful analysis of challenging sexual assault samples. This research demonstrated the prevalence of false-positive results associated with antibody-based serological methods, developed and validated a multiplex targeted-ion mass spectrometry-based assay for the identification of six forensically relevant biological fluids, demonstrated improved sensitivity and specificity of mass-spectrometry based body fluid identification as compared to traditional techniques, developed a modified assay for seminal fluid compatible with sexual assault kit evidence and evaluated the relationship between quantitative levels of target seminal fluid peptides and the ability to generate Y-STR profiles. These results provide the forensic and criminal justice communities with a powerful tool to aid in the criminal investigation of violent crimes. Sexual assault ; Mass spectrometry ; Identification (biology) ; Chromatography ; Chemistry ; Poison control ; Suicide prevention ; Biology ; Medicine ; Medical emergency Mass Spectrometry Techniques and Applications ; Forensic and Genetic Research ; Advanced Proteomics Techniques and Applications
Authors: Li Dai | Xu Wu | Ronggui Liu | W Taffese | E Sistonen | Z Wang | W Jin | Y Dong | D Frangopol | Von Greve-Dierfeld | S Gehlen | C | T Van-Loc | T Kiesse | Stphanie | Bonnet | A Ventura | H Jamshaid | R Mishra | Ji Militk | M Noman | L Xu | X Nie | M Zhou | M Tao | T Godycki-Wirko | K Nagrodzka-Godycka | R Wojdak | G Cai | J Zhao | Tadeusz Godycki-wirko | X Zhao | G Xian | W Gang | R Raman | S Al-Saadi | X Lu | Y Li | H Guan | M Ying | K Rashid | N Balouch
Source: International Journal of Mechatronics and Applied Mechanics (article, 2019-12-30)
Field: Materials Science — Materials Chemistry

DURABILITY OF REINFORCED CONCRETE MEMBERS CONSIDERING THE DYNAMIC INTERACTION OF STRESS-CORROSION EXPANSION AND CRACKING In order to study the whole process of corrosion expansion and cracking of protective coatings of reinforced concrete columns under the coupling condition of load and chloride corrosion environment, the transmission characteristics of chloride salts in loaded concrete columns and the deterioration mechanism of cracking and spalling of protective coatings caused by steel corrosion are studied. The transport characteristics of chloride salts in concrete under the coupling condition of load and erosion environment are studied by means of creep tester. The loadbearing levels of specimens are divided into four groups according to the design values of ultimate load: 0%, 20%, 40% and 60%. The transport of chloride ions in concrete in marine environment is simulated by dry-wet cycling method. The results show that the existence of compressive stress accelerates the chloride ion transport in concrete at the initial stage of loading, and the higher the stress level, the faster the chloride ion transport. With the increase of loading time, the stress hinders the transport process of chloride ion. In the same period, the transmission efficiency in concrete without stress is the highest. In the same period, the chloride ion concentration on the surface gradually decreases with the compressive stress level. The longer the time, the more obvious the downward trend. The peak chloride ion content has little change with the increase of the compressive stress level; at the same compressive stress level, the chloride ion diffusion coefficient is basically unchanged with the increase of the dry-wet cycle; in the same cycle, the chloride ion diffusion coefficient increases with the increase of the stress level, but does not show a linear relationship. Using large-scale finite element DIANA (High-end Nonlinear Finite Element Analysis Software), the whole process of rust expansion and cracking of protective layer of loaded concrete column is numerically analyzed. Durability ; Cracking ; Corrosion ; Reinforced concrete ; Stress corrosion cracking ; Stress (linguistics) ; Materials science ; Structural engineering ; Forensic engineering ; Composite material ; Engineering Material Properties and Failure Mechanisms ; Structural mechanics and materials
Authors: Sebastian Hutteri
Source: Lund University Publications Student Papers (Lund University) (article, 2019-01-01)
Field: Chemistry — Analytical Chemistry

Analysing Raman spectra of crystalline cellulose degradation by fungi using artificial neural networks This thesis investigates the use of artificial neural networks for classifying Raman spectra of partially degraded cellulose samples by fungal species. A multilayer perceptron configuration of 4 hidden layers and 128 hidden nodes was able to classify a set of 60 samples with an overall prediction accuracy of 0.55. Results show that data resolution is an important factor when optimizing classifier performance, and that a resolution of 1.0 cm^(-1) gave the highest performance. We found that choosing suitable parameters for the asymmetric least squares smoothing (ALSS) correction is of relevance when attempting to optimize classifier performance, and that an ALSS smoothness value of lambda = 10^5 gave the highest performance. Results also indicate that some fungal species and control treatments have stronger signatures in certain spectral regions. Gloeophyllum sp., Coprinellus angulatus and NaOH treatments had the most accurate probability distribution and may therefore be considered to cause the most unique cellulose modification. This thesis shows promising results for artificial neural networks to be utilized for classifying Raman spectra of partially degraded cellulose samples. Artificial neural network ; Smoothing ; Artificial intelligence ; Cellulose ; Raman spectroscopy ; Pattern recognition (psychology) ; Classifier (UML) ; Biological system ; Multilayer perceptron ; Perceptron ; Computer science ; Mathematics ; Statistics ; Engineering ; Physics ; Optics ; Biology ; Chemical engineering Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Smart Agriculture and AI
Authors: Mrinal Kanti Sarkar | L Purnima | Vijay Malvankar | Shinde | P Bull | J Thomas | J Rommens | Forbes | Cox | S Hahn | M Tanner | D Danke | W Gahl | K Barnham | C Masters | A Bush | D Waggoner | T Bartnikas | J Gitlin | Christopher Vulpe | Barbara Levinson | Susan Whitney | Seymour Packman | Jane Gitschier | S Hu | P Frst | D Hamer | Soma Sarkar | Swapnadip Roy | Anindita Sikdar | R Saha | Sujit Panja | Elena Gaggelli | Henryk Kozlowski | Daniela Valensin | Gianni Valensin | A Gonzles | M Firmino | C Nomura | F Rocha | P Oliveira | I Gaubeur | J Becker | A Matusch | J Depboylu | M Dobrowolska | Zoriy | Yan Liu | Pei Liang | Li Guo | T Ali A Ensafi | A Khayamian | E Benvidi | Mirmomtaz | Ya Hui | Hung Ashley | I Bush | Robert Alan | Cherny | Bang-Ce Bin-Cheng Yin | Weihong Ye | Hui Tan | Cong-Cong Wang | Xie | Ting-Wan Lin | Shang-Da Huang | Naveen Mergua | Vinod Gupta | Li-Hua Jin | Chang-Soo Han | Hyo Sung | Jung | Pil Seung Kwon | Jeong Lee | Jae Ll Kim | Chang Hong | Jong Kim | Shihai Yan | Jin Lee | Jung Hwa Lee | Taiha Joo | Jong Seung | Kim | Aniruddha Ganguly | Bijan Kumar Paul | Soumen Ghosh | Samiran Kar | Nikhil Guchhait | Jin Gyeong | Ga Park | Ye You | Won Choi | Cheal Kim | Pamela Pollet | Evan Davey | Esteban Urea-Benavides | Charles Eckert | Charles Liotta | Francisco Pena-Pereira | Adam Kloskowski
Source: international journal of green and herbal chemistry (article, 2019-05-30)
Field: Chemistry — Spectroscopy

A Pyrene Based Signaling Unit with Different Metal Binding Units Chemosensors for The Detection of Cu2+: Extent of Fluorescence Enhancement Depends on Metal Binding Unit Solvents play key role in the area of Green Chemistry research.In this review eight pyrene-based signaling units with different metal binding units Schiff bases have been considered to observe metal binding unit dependent fluorescence enhancement.These Schiff bases can be synthesized using green solvents to enhance the greenness of synthetic procedure.All the Schiff bases are both colorimetric and fluorometric sensors.All the sensors exhibit high selectivity for Cu 2+ ion detection via the inhibition of the photoinduced electron transfer (PET) process in semi-aqueous medium.In the presence of Cu 2+ ion, all the sensors exhibit significant fluorescence enhancement in semi-aqueous medium.On the other hand, various metal ions like Ca 2+ , Cd 2+ , Co 2+ , Fe 2+ , Hg 2+ , Mg 2+ , Ni 2+ , Pb 2+ , Zn 2+ produce minor changes in fluorescence intensity.Density Functional Theory calculations have been performed to show the structure and electronic properties of sensors III, IV, V, VII, VIII and their copper complexes.The detection limit of the Schiff base sensors was different.The difference in the metal binding units of the sensors was the reason for this observation. Pyrene ; Fluorescence ; Unit (ring theory) ; Metal ; Chemistry ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Psychology ; Physics Molecular Sensors and Ion Detection ; Analytical Chemistry and Sensors ; Advanced biosensing and bioanalysis techniques