jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dong Sun
Source: LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) (article, 2018-01-01)
Field: Chemistry — Analytical Chemistry

Virtualization and real-time analysis of pharmaceutical and food products by near infrared spectroscopy La realización de la fábrica inteligente ha sido investigada en esta Tesis. La fábrica inteligente es una tendencia de desarrollo en la era de la información. Los seres humanos pueden recibir mucha ayuda de las herramientas inteligentes que permiten realizar los trabajos de un modo de alta calidad. Las industrias con elevada carga en tecnología, como las farmacéuticas y las industrias alimentarias modernas, son pioneras en el uso de los conceptos de fábrica inteligente. Hoy en día, la calidad del producto es un factor clave que determina la cuota de mercado. Con el fin de asegurar una alta calidad tanto en el proceso como en el producto final, varias instituciones han publicado algunas pautas. La Calidad por Diseño (QbD) y la Tecnología Analítica de Procesos (PAT) fueron dos pautas utilizadas en esta tesis para los métodos farmacéuticos. La espectroscopía de infrarrojo cercano (NIRS) puede virtualizar la información física y química del producto de proceso en tiempo real. Por lo tanto, se tomó como la herramienta inteligente para realizar estos conceptos en la industria farmacéutica y estudiar la mejora de la calidad de los alimentos.&#13;\nSe utilizó un espectrofotómetro portátil MicroNIR para determinar atributos críticos de calidad en diferentes etapas del proceso farmacéutico para la fabricación de formulaciones sólidas. Se calcularon y validaron modelos cuantitativos de regresión por mínimos cuadrados parciales. El MicroNIR tiene un tamaño miniaturizado, bajo consumo de energía y un sistema óptico resistente. Por lo tanto, ha demostrado una buena robustez en el proceso de operación. El diseño del experimento ha ofrecido una forma sencilla de calcular los modelos sin un método de referencia complejo. Los buenos resultados de validación revelan que el MicroNIR es una excelente herramienta PAT en la industria farmacéutica. El MicroNIR también se adoptó para calcular y validar una biblioteca espectral para identificar 223 formulaciones farmacéuticas. Las validaciones internas y externas han demostrado que todas las formulaciones pueden identificarse de forma única. Este método simple y no destructivo ha ofrecido al cliente una herramienta sencilla para calificar el producto farmacéutico en las tiendas minoristas. Además, se utilizó un espectrofotómetro NIR de sobremesa para analizar diversos parámetros químicos y sensoriales del tomate. El análisis se realizó en modo de tiempo real sin pretratamiento de muestras. Los modelos cuantitativos fueron calculados por PLS. La capacidad predictiva fue buena y se demostró que NIRS es un método robusto, preciso y seguro para mejorar la calidad del producto de tomate. Humanities ; Philosophy Spectroscopy and Chemometric Analyses
Authors: Liliasari Liliasari | Lusia Narsia Amsad | Asep Kadarohman | Ratnaningsih Ratnaningsih E. Sardjono
Source:  (article, 2018-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Improving students' HOTS through the disconnection stages of learning synthesis organic compounds Learning synthetic organic chemistry has several stages of the learning material that should be followed by students. One of the importance stages in learning organic synthesis is the disconnection stages. This study aims to be able to find out the improvement of students'HOTS through learning stages of organic synthesis. Respondents from this study were 16 students from one state university in Papua. This research is a quasi experimental by one group pre test and post test design. The essay test used as the instrument that to be able to find out students' HOTS. The data obtain were pre test and post test data, therefore it can be seen the value of N-gain. Nonparametric statistics were used in this study.There were 4 indicators of HOTS used in this study. The results showed that the highest N-gain was 0.719 and it found in indicator elementary clarification for sub indicator analyze arguments. The lowest N-gain value found in indicator basic support in sub indicator judging the credibility of source. According to the N-gain value for indicator elementary clarification for sub indicator analyze arguments is the high category while the other indicators are in the medium category. From this research we recognize that there is a significant influence on HOTS' students and the implementation of disconnection stages in learning the synthesis of organic compounds. Disconnection ; Computer science ; Mathematics education ; Psychology Various Chemistry Research Topics ; Science Education and Pedagogy ; Innovative Teaching Methods
Authors: Takanori Miyanishi
Source: JAPAN TAPPI JOURNAL (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Alkaline Newsprint with High Brightness Several mill trials on Bel-Baie 3 twin wire former suggested that neutral PCC（precipitated calcium carbonate）filled newsprint has high brightness and opacity and is technically feasible. Sheet formation was good, physical properties were acceptable, and print quality such as ink transfer and print through was excellent, however, a large linting propensity was observed. To solve this problem, Prufbau printing tests and EPMA（Electron Probe Micro Analysis）were employed for the evaluation of linting tendency and paper sheet structure. PCC filler retained by mechanical filtration were observed near the paper surface as agglomerates. Laboratory studies found that using a retention aid improved paper two sided ness and distribution of PCC fillers by colloidal forces, and reduced linting propensity. Based upon these results, the next mill trial was performed. For effective use of retention aid, the zeta potential of the paper machine headbox was monitored continuously by an on-line instrument and was controlled into the proper range. Stock inlet pH was stable at 7.5-8 due to the buffering effect of PCC, and no darkening of mechanical pulp was observed. No paper breaks or foaming troubles were observed. The first pass retention was increased and two sided ness and linting of the newsprint were decreased to satisfactory levels. Newsprint ; Agglomerate ; Pulp and paper industry ; Materials science ; Composite material ; Chemistry ; Engineering Polydiacetylene-based materials and applications
Authors: Charles Lin
Source: eScholarship (California Digital Library) (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Effective Utilization of Next Generation Hardware for Complex Molecular Dynamics Simulations As technology moves forward with newer hardware, new computational techniques, and new algorithms, it is important for science to keep up with these advances. Without people maintaining code to the latest standards and modifying the underlying algorithms to closely match the shifting hardware landscape, scientific software easily becomes outdated and deprecated on the latest architectures. Similarly as technology advances and acapability increases so the underlying methods should be adapted, extended or replaced in order to fully realize the scientific potential of the underlying improvements in the hardware. This research focuses on developing faster and higher accuracy free energy prediction methods as well as the development of simulation techniques necessary to improve the sampling efficiency of all atom, condensed phase, molecular dynamics simulations on exa-scale computational hardware. Specifically, it will cover efforts to develop GPU accelerated thermodynamic integration algorithms, low level code optimization on next generation CPU architectures, techniques for more efficient 3D domain decomposition and work to explore more efficient sampling techniques. These methods have been implemented as part of this work within the Amber software package. Additionally, to show the accuracy and performance of the code, comparisons against previous Amber versions as well as existing free energy prediction packages such as Schrodinger's FEP+ will be analyzed and discussed. Computer science ; Software ; Code (set theory) ; Efficient energy use ; Computer engineering ; Decomposition ; Domain (mathematical analysis) ; Computational science ; Code generation ; Sampling (signal processing) ; Key (lock) ; Programming language ; Engineering ; Set (abstract data type) ; Telecommunications Machine Learning in Materials Science ; Parallel Computing and Optimization Techniques
Authors: Arash Dehghan Banadaki | Mark A. Tschopp | Srikanth Patala
Source: arXiv (Cornell University) (preprint, 2018-05-25)
Field: Materials Science — Materials Chemistry

An Efficient Monte Carlo Algorithm for Determining the Minimum Energy\n Structures of Metallic Grain Boundaries Sampling minimum energy grain boundary (GB) structures in the\nfive-dimensional crystallographic phase space can provide much-needed insight\ninto how GB crystallography affects various interfacial properties. However,\nthe complexity and number of parameters involved often limits the extent of\nthis exploration to a small set of interfaces. In this article, we present a\nfast Monte Carlo scheme for generating zero-Kelvin, low energy GB structures in\nthe five-dimensional crystallographic phase space. The Monte Carlo trial moves\ninclude removal and insertion of atoms in the GB region, which create a diverse\nset of GB configurations and result in a rapid convergence to the low energy\nstructure. We have validated the robustness of this approach by simulating over\n1184 tilt, twist, and mixed character GBs in both fcc (Aluminum and Nickel) and\nbcc ($\\alpha$-Iron) metallic systems.\n Monte Carlo method ; Grain boundary ; Materials science ; Algorithm ; Robustness (evolution) ; Energy (signal processing) ; Twist ; Monte Carlo algorithm ; Statistical physics ; Crystallography ; Physics ; Mathematics ; Geometry ; Chemistry ; Microstructure ; Metallurgy ; Quantum mechanics Microstructure and mechanical properties ; Advanced Materials Characterization Techniques ; Aluminum Alloy Microstructure Properties
Authors: Arash Dehghan Banadaki | Mark A. Tschopp | Srikanth Patala
Source: Computational Materials Science (preprint, 2018-09-13)
Field: Materials Science — Materials Chemistry

An efficient Monte Carlo algorithm for determining the minimum energy structures of metallic grain boundaries Monte Carlo method ; Grain boundary ; Materials science ; Statistical physics ; Robustness (evolution) ; Energy (signal processing) ; Convergence (economics) ; Algorithm ; Crystallography ; Physics ; Mathematics ; Microstructure ; Chemistry ; Metallurgy Microstructure and mechanical properties ; Advanced Materials Characterization Techniques ; Aluminum Alloy Microstructure Properties
Authors: Jimmy Voong Liu
Source: eScholarship (California Digital Library) (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Complex-to-Real Mapping for Polymer Field Theories Polymer field theory is a valuable tool for studying the behavior of dense polymer systems at near-atomistic length scales. In its most successful form, it is a complex-valued, d+1–dimensional theory that can be studied using fully-fluctuating simulations or at the level of self-consistent field theory (SCFT). This theory requires calculations using fields that depend on d spatial variables as well as a contour variable indicating the position along the polymer chain. In principle, it can be reduced to a simpler, real-valued, d-dimensional theory that is more efficient to simulate numerically—a phase field model—but these are typically less accurate due to approximations invoked in their derivations. We introduce and refine a new method for constructing phase field models, phase field mapping, that systematically parametrizes an optimized phase field (OPF) model using the output of inexpensive SCFT simulations. We develop an OPF model for the diblock copolymer melt and characterize its performance in terms of speed, accuracy, and transferability. Then we modify and generalize the model to produce a weakly compressible model suitable for running simulations in confined templates. In bulk and in confinement, the OPF model is faster to simulate than SCFT and more accurate than other phase field models. With these advantages, the OPF model is a useful alternative to complex-valued field theories. Field (mathematics) ; Field theory (psychology) ; Phase (matter) ; Transferability ; Statistical physics ; Position (finance) ; Phase field models ; Computer science ; Theoretical physics ; Algorithm ; Mathematics ; Physics ; Pure mathematics ; Machine learning ; Quantum mechanics Block Copolymer Self-Assembly ; Theoretical and Computational Physics ; Solidification and crystal growth phenomena
Authors: Wenxia Dong | Ting Wang | Ying Chen | Tiandi Pan | Rudong Chen
Source: Journal of Mathematical Sciences Advances and Applications (article, 2018-07-10)
Field: Materials Science — Biomaterials

STUDY ON THE MATHEMATICAL MODEL OF THE ELECTROSPINNING NANOFIBER DIAMETER Since the diameter of the nanofiber affects the filtration efficiency and resistance of the nonwoven fabric, we use the BP neural network to study the Mathematical Model of the electrospinning nanofiber diameter about the distance (cm), the injection rate (mL/h), and the voltage (kV). First, based on the theory of statistical orthogonality, we make 30 sets of experiments and obtain 30 sets of nanofiber membranes. After, electron microscope images of the nanofiber membrane are got by the TM-1000 electron microscopy. Then, we use C++ to process the fiber images to get the diameter distribution of the nanofibers. The function relationship of the nanofiber diameter under three variables is obtained by MATLAB software to apply BP neural network knowledge. After obtaining the functional relationship, we random make three groups of experiments and compare the results with the experimental results and calculation results finding that the relative error is small, verify the function correct. The BP model predicted the minimum diameter (1,001nm) of electrospinning nanofiber membrane at the conditions of 19cm of spinning distance, 26kV of the applied voltage, and 0.8mL/h of volume flow rate. Electrospinning ; Nanofiber ; Materials science ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications
Authors: Jing-Hua Yang | Xinjun Chen | Jing Gong | Xin Lv | Han Zhao | Cuiling Li | Baibing Bi | Fengqin Wang | Shengnan Sun | Xingyuan Wang | Haobo Zhang | Tao Huang | Kazem M. Azadzoi | Feng Shi | Xianglong Kong | Minglei Shu | Yinglong Wang | Wan Huang | Y. Eugene Chin | Zhi‐Nan Chen | Zi‐Jiang Chen
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-03-30)
Field: Chemistry — Spectroscopy

Widespread noncoded amino acids in human proteome SUMMARY Proteins are usually deciphered by translation of the coding genome; however, their amino acid residues are seldom determined directly across the proteome. Herein, we describe a systematic workflow for identifying all possible protein residues that differ from the coding genome, termed noncoded amino acids (ncAAs). By measuring the mass differences between the coding amino acids and the actual protein residues in human spermatozoa, over a million nonzero delta masses were detected, fallen into 424 high-quality Gaussian clusters and 571 high-confidence ncAAs spanning 29,053 protein sites. Most ncAAs are novel with unresolved side-chains and discriminative between healthy individuals and patients with oligoasthenospermia. For validation, 40 out of 98 ncAAs that matched with amino acid substitutions were confirmed by exon sequencing. This workflow revealed the widespread existence of previously unreported ncAAs in the sperm proteome, which represents a new dimension on the understanding of amino acid polymorphisms at the proteomic level. Highlights 571 ncAAs spanning 108,000 protein sites were identified in human sperm proteome. Most ncAAs are novel with unresolved sidechains and found at unreported protein sites. Exon sequencing confirmed 40 of 98 ncAAs that matched with amino acid substitutions. Many ncAAs are linked with disease and have potential for diagnosis and targeting. eTOC Blurb We describe a systematic identification of all possible protein residues that were not encoded by their genomic sequences. A total of 571 high-confidence most novel noncoded amino acids were identified in human sperm proteome, corresponding to over 108,000 ncAA-containing protein sites. For validation, 40 out of 98 ncAAs that matched to amino acid substitutions were confirmed by exon sequencing. These ncAAs are discriminative between individuals and expand our understanding of amino acid polymorphisms in human proteomes and diseases. Proteome ; Human proteome project ; Amino acid ; Biology ; Computational biology ; Genetics ; Proteomics ; Genome ; Gene Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications ; Genomics and Phylogenetic Studies
Authors: Hanchen Yang | Feiyang Kang | Caiwen Ding | Ji Li | Jaemin Kim | Donkyu Baek | Shahin Nazarian | Xue Lin | Paul Bogdan | Naehyuck Chang
Source: arXiv (Cornell University) (preprint, 2018-03-28)
Field: Materials Science — Materials Chemistry

Prediction-Based Fast Thermoelectric Generator Reconfiguration for Energy Harvesting from Vehicle Radiators Thermoelectric generation (TEG) has increasingly drawn attention for being environmentally friendly. A few researches have focused on improving TEG efficiency at the system level on vehicle radiators. The most recent reconfiguration algorithm shows improvement in performance but suffers from major drawback on computational time and energy overhead, and non-scalability in terms of array size and processing frequency. In this paper, we propose a novel TEG array reconfiguration algorithm that determines near-optimal configuration with an acceptable computational time. More precisely, with $O(N)$ time complexity, our prediction-based fast TEG reconfiguration algorithm enables all modules to work at or near their maximum power points (MPP). Additionally, we incorporate prediction methods to further reduce the runtime and switching overhead during the reconfiguration process. Experimental results present $30\%$ performance improvement, almost $100\times$ reduction on switching overhead and $13\times$ enhancement on computational speed compared to the baseline and prior work. The scalability of our algorithm makes it applicable to larger scale systems such as industrial boilers and heat exchangers. Control reconfiguration ; Scalability ; Computer science ; Overhead (engineering) ; Thermoelectric generator ; Reduction (mathematics) ; Process (computing) ; Efficient energy use ; Embedded system ; Power (physics) ; Automotive engineering ; Thermoelectric effect ; Engineering ; Electrical engineering Advanced Thermoelectric Materials and Devices ; Energy Harvesting in Wireless Networks ; Advanced Battery Technologies Research
Authors: Maksym Fizer | Oksana Fizer | E. P. Seipi | Mikhailo Slivka | В. Г. Лендел
Source: Scientific Bulletin of the Uzhhorod University Series «Chemistry» (article, 2018-12-22)
Field: Chemistry — Organic Chemistry

STRUCTURE OF SALICILIC HYDRAZONE OF 2-(5-AMІNO-4-PHENYL-1,2,4-TRIAZOL-3-ІLSULFANIL)ACETOHYDRAZIDE Polysubstituted functional derivatives of 1,2,4-triazole have been widely used for the treatment of a wide variety of diseases. In experiental studies, several derivatives of triazoles with a hydrazide fragment have been shown to exhibit anti-tuberculosis properties. Based on this, in our previous work, we have described the synthesis of 2-(5-amino-4-phenyl-1,2,4-triazol-3-ylsulfanyl) acetohydrazide which has a high similarity to the known antitubercular agent – isoniazid. In order to modify this compound, a condensation reaction was carried out with a salicylic aldehyde to form the corresponding Schiff base. The present study was devoted to a detailed analysis of the structural peculiarities of the Schiff base product of the reaction.The reaction with salicylic aldehyde was carried out in the acetic acid medium. It was found that in this case the condensation product is formed selectively through the hydrazide group, while the amino group in position 5 of the 1,2,4-triazole cycle does not react. Such a low reactivity of the amino group of the triazole can be explained by the electron-acceptor effect of the 1,2,4-triazole moiety, which leads to the decreasing the electron density over the amino group and, consequently, to the decreasing the nucleophilic properties.The 1H-NMR spectrum of the Schiff base was obtained and carefully examined to explain the molecule structure. The signal splitting is due to the formation of anti- and syn-forms of the hydrazone. In addition, the presence of the phenyl moiety hydroxyl group causes the possibility of the existence of additional isomeric structures through the hydrogen bonding. A significant difference in the chemical shifts of the S-methylene group, depending on the type of isomer, was found and explained in terms of E/Z-geometric isomers of azomethine group.The singlet at 3.77 ppm corresponds to the anti-isomer, and the singlet at 4.13 ppm corresponds to the syn-isomer. The analysis of the integral intensity of these two signals indicates the ratio of isomers anti:syn equals 55:45(%).The signals of the amino group form two singlets at 5.76 and 5.79 ppm. In the area from 6.84 ppm to 7.70 ppm, there are signals of aromatic protons. Chemistry ; Hydrazide ; Moiety ; Hydrazone ; Schiff base ; Aldehyde ; Triazole ; Condensation reaction ; 1,2,4-Triazole ; Medicinal chemistry ; Stereochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis and Reactions of Organic Compounds
Authors: Ю. В. Максимук | Vinca Kruk | Ж. Aнтонова Aнтонова | Alesia Sushkova
Source: BSU Digital Library (Belarusian State University) (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Контрольный набор данных стандартной молярной энтальпии образования кислородсодержащих производных бензола Квантово-химическим методом в рамках теории функционала плотности рассчитаны стандартные молярные энтальпии образования в газовой фазе при 298,15 К (в кДж/моль): ванилина –(375,8 ± 2,1), изованилина –(369,0 ± 2,1), 3-метокси-4-гидроксиацетофенона –(420,7 ± 2,1), 3-гидрокси-4-метоксицетофенона –(415,6 ± 2,1), ванилиновой –(629,5 ± 2,3) и изованилиновой –(625,4 ± 2,3) кислот, метилванилата –(610,9 ± 2,5) и метилизованилата –(603,9 ± 2,5). Выполнен анализ методов расчета энтальпий образования ароматических соединений. Создан контрольный набор данных по стандартным молярным энтальпиям образования при 298,15 К в кристаллическом и газообразном состояниях для кислород-содержащих производных бензола с ОН, ОCH 3 , СНО, СОСН 3 , СООН, СООСН 3 и CHCHCOOH заместителями в ароматическом кольце (96 соединений), представляющих фрагменты структуры лигнина. Chemistry ; Vanillin ; Standard enthalpy of formation ; Benzene ; Vanillic acid ; Enthalpy ; Physical chemistry ; Ring (chemistry) ; Density functional theory ; Medicinal chemistry ; Organic chemistry ; Computational chemistry ; Thermodynamics Chemical Thermodynamics and Molecular Structure ; Analytical Chemistry and Chromatography ; Adsorption, diffusion, and thermodynamic properties of materials