jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yeongha Song | Jun‐Ho Kim | Kyu‐Sik Kim | Sunkwang Kim | Pung Keun Song
Source: Preprints.org (preprint, 2018-05-30)
Field: Materials Science — Materials Chemistry

The Effect of C&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt;/H&lt;sub&gt;2&lt;/sub&gt; Gas Mixture Ratio in Direct Low-Temperature Vacuum Carburization The effect of the acetylene and hydrogen gases mixture ratios in direct low-temperature vacuum carburization was investigated. The gas ratio is an important parameter for producing the free radicals in the carburization. The free radicals can remove the natural oxide film by the strong reaction of the hydrocarbons, and then thermodynamically activity can be increased. When the gas ratio was below 1, the supersaturation expanded austenite layers were formed on the surface of the AISI 316L stainless steel, which had the maximum carbon solubility up to 11.5 at.% at 743 K, were formed. On the other hand, when the gas ratio was above 1, the carbon concentration of them remained low even if the process time was enough increased to reach the maximum carbon solubility. As a result, the carbon concentration underneath the surface was determined to be highly dependent on the gas mixture ratio of acetylene and hydrogen. In conclusion, it is necessary to restrict the ratio of acetylene and hydrogen gases to total mixture gases to form the expanded austenite layer with the high carbon concentration in the direct low-temperature vacuum carburization. Acetylene ; Hydrogen ; Supersaturation ; Carbon fibers ; Chemistry ; Analytical Chemistry (journal) ; Carbon monoxide ; Carbon dioxide ; Solubility ; Radical ; Inorganic chemistry ; Materials science ; Physical chemistry ; Catalysis ; Organic chemistry ; Composite number Metal Alloys Wear and Properties ; Microstructure and Mechanical Properties of Steels ; Metallurgical Processes and Thermodynamics
Authors: J. Brandão-Neto | Leonardo Bernasconi
Source: Preprints.org (preprint, 2018-06-22)
Field: Materials Science — Materials Chemistry

Electronic Excitations and Radiation Damage in Macromolecular Crystallography Macromolecular crystallography at cryogenic temperatures has so far provided the majority of the experimental evidence that underpins the determination of the atomic structures of proteins and other biomolecular assemblies by means of single crystal X-ray diffraction experiments. One of the core limitations of the current methods is that crystal samples degrade as they are subject to X-rays, and two broad groups of effects are observed: global and specific damage. While the currently successful approach is to operate outside the range where global damage is observed, specific damage is not well understood and may lead to poor interpretation of the chemistry and biology of the system under study. In this work, we present a phenomenological model in which specific damage is understood as the result of a single process, the steady excitation of crystal electrons caused by X-ray absorption, which acts as a trigger for the bulk effects that manifest themselves in the form of global damage and obscure the interpretation of chemical information from XFEL and synchrotron structural research. Radiation damage ; Synchrotron radiation ; Crystal (programming language) ; Chemical physics ; Diffraction ; Crystallography ; Excitation ; Synchrotron ; Macromolecule ; Electron ; Chemistry ; Materials science ; Physics ; Nanotechnology ; Radiation ; Optics ; Nuclear physics ; Computer science ; Quantum mechanics Enzyme Structure and Function ; Protein Structure and Dynamics ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Nicholas Barta
Source: OakTrust (Texas A&M University Libraries) (article, 2018-10-26)
Field: Materials Science — Materials Chemistry

NiMn Based Ferromagnetic Shape Memory Alloys for Structural Health Monitoring With the push for advanced space craft and super structures requiring complex and inventive design and construction, monitoring of these structures will become ever increasingly more important. As the health and safety of the public will rely on the continued performance of these structures, monitoring them for damage and structural failure, or “health”, becomes paramount. First among these is acoustic monitoring through the use of piezoelectric sensors interacting with the acoustic vibrations that generally are present during damage processes. Their lightweight and simple construction, along with its ease of miniaturization has permitted their use in a number of civil and aerospace applications for structural health monitoring. Unfortunately, this monitoring method relies on active damage mechanisms to produce measurable acoustic events, can easily be overwhelmed from external vibrations or “noise,” and requires the sensors to be robustly designed and remain attached to surfaces for extended periods of time. Despite these drawbacks, it is one of the cheapest and most easily integrated methods for structural health monitoring. Therefore, a need exists to develop an additional system capable of monitoring the structure in the event of acoustic sensor failure, and can quickly confirm and quantify damage detected by the acoustic sensor network. \nThis work proposes to embed magnetic shape memory particles to interact with stress concentrations at crack tips and operate in conjunction with the acoustic sensors. Magnetic shape memory alloys possess a unique relationship between stress and \nmagnetization as the material undergoes a martensitic transformation from one crystallographic system to another. Herein, the feasibility of the idea is demonstrated through the consolidation of powder precursors of Niv43Cov7Mnv39Snv11 magnetic shape memory alloy and pure aluminum. The composite materials demonstrate similar thermo-magnetic properties to the starting Niv43Cov7Mnv39Snv11, and under certain processing conditions lead to a brittle, dual region diffusion zone that negatively affects mechanical properties of the composite. Composite manufactured with Niv43Cov7Mnv39Snv11 and aluminum 7075 yield better compatibility between the matrix and sensory particles, and demonstrated a change in magnetization at 300K from 65.8emu.g-1 at 0% compressive strain to 17.5 emu.g-1 at 11.8% compressive strain, successfully demonstrating the feasibility of the proposed method. Ferromagnetism ; Shape-memory alloy ; Materials science ; Metallurgy ; Condensed matter physics ; Physics Shape Memory Alloy Transformations
Authors: Matthew The | Lukas Käll
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-06-28)
Field: Chemistry — Spectroscopy

Integrated identification and quantification error probabilities for shotgun proteomics Abstract Protein quantification by label-free shotgun proteomics experiments is plagued by a multitude of error sources. Typical pipelines for identifying differentially expressed proteins use intermediate filters in an attempt to control the error rate. However, they often ignore certain error sources and, moreover, regard filtered lists as completely correct in subsequent steps. These two indiscretions can easily lead to a loss of control of the false discovery rate (FDR). We propose a probabilistic graphical model, Triqler , that propagates error information through all steps, employing distributions in favor of point estimates, most notably for missing value imputation. The model outputs posterior probabilities for fold changes between treatment groups, highlighting uncertainty rather than hiding it. We analyzed 3 engineered datasets and achieved FDR control and high sensitivity, even for truly absent proteins. In a bladder cancer clinical dataset we discovered 35 proteins at 5% FDR, whereas the original study discovered 1 and MaxQuant/Perseus 4 proteins at this threshold. Compellingly, these 35 proteins showed enrichment for functional annotation terms, whereas the top ranked proteins reported by MaxQuant/Perseus showed no enrichment. The model executes in minutes and is freely available at https://pypi.org/project/triqler/ . False discovery rate ; Shotgun proteomics ; Computer science ; Probabilistic logic ; Identification (biology) ; Computational biology ; Data mining ; Word error rate ; Proteomics ; Biology ; Artificial intelligence ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Gene expression and cancer classification
Authors: Célia Maria R. Franco | Antonio Gilson B. de Lima
Source: Proceeding Series of the Brazilian Society of Computational and Applied Mathematics (article, 2018-12-19)
Field: Materials Science — Polymers and Plastics

Modelagem Matematica e Simulacao Computacional da Secagem Contínua e Intermitente de Solidos Elipsoidais Neste estudo estimou-se a variação da umidade de sólidos elipsoidais prolatos durante o processo de secagem contı́nua e intermitente com uma pausa. Para tanto foi proposto um modelo matemático que considera a equação de difusão bidimensional em coordenadas cilı́ndricas com propriedades termo fı́sicas constantes. O modelo foi resolvido através do método integral baseado em Galerkin. Foi desenvolvido um código computacional na plataforma Mathematica para implementação do método e realização das simulações. Para as condições investigadas neste trabalho, verificou-se que a secagem intermitente reduz o tempo de processo quando comparada com a secagem contı́nua, e consequentemente, reduz o consumo de energia. Physics ; Humanities ; Thermodynamics ; Philosophy Textile materials and evaluations ; Agricultural and Food Sciences
Authors: Guoyuan Zheng | Jiacheng Li | Lixin Song | Tao Zhang
Source: Journal of Inorganic Materials (article, 2018-01-01)
Field: Materials Science — Ceramics and Composites

Simulation on Potassium Ion Concentration Profile of Engineered Stress Profile Glass by FDTD Method Strength of Engineered Stress Profile glass has been proved narrowly distributed owing to its particular exchanged ion profile. In order to predict the K + concentration profile, Finite-Difference Time-Domain method was introduced to simulate the diffusion processes. Simulation procedures were conducted based on detected diffusion coefficients, surface concentrations, and ion profile subjected to single step ion exchange. The calculated results show a reasonable agreement with the experimental measurements (Energy Dispersive Spectroscopy). According to the simulation results, the relation between K + profile and strength performance were interpreted. Materials science ; Finite-difference time-domain method ; Potassium ; Stress (linguistics) ; Composite material ; Ion ; Analytical Chemistry (journal) ; Chromatography ; Optics ; Metallurgy ; Chemistry ; Organic chemistry Advanced ceramic materials synthesis ; 3D IC and TSV technologies ; Glass properties and applications
Authors: Jesus Arias | Comas Haynes | Aklilu G. Giorges
Source:  (article, 2018-11-09)
Field: Materials Science — Materials Chemistry

Resolving the Electrochemical Equations of a Solid Oxide Fuel Cell for Use in Transient Simulation and Integration Into Cyber-Physical Systems A major challenge with complex cyber-physical systems stems from long model computational time that creates a mismatch between the model system and the physical system. The numerical modeling of solid oxide fuel cells (SOFCs) presents particular challenges due to the highly coupled nature of the underlying equations and the multiphysics needed to fully resolve their behavior during a transient event. To this end current approaches revolve around splitting the computational efforts into resolving temperature effects and resolving electrochemical effects. Current methods employed for the transient simulation of an SOFC for implementation in the Hybrid Performance (HyPer) facility cyberphysical plant at the National Energy Technology Laboratory reveal a distinct need for accelerated results with a high degree of stability. To this aim, an investigation into the computational time for the code reveals that the underlying electrochemical algorithm takes an order of magnitude more time than its thermal counterpart and has a tendency to vary in terms of iteration time and as such a rework of the underlying system is proposed. The primary method for accelerated electrochemical algorithm solutions is to employ higher order root finding recipes for the resolution of the highly coupled electrochemical equations. This is done with the intention to reduce the overall number of subiterations necessary for resolving voltage, current density, and species concentration, properties of the fuel cell that are all directly coupled and require nested iterative approaches. The overall objective of this approach is an order of magnitude reduction in calculation time without sacrificing stability and increasing accuracy. Specific approaches involve using both bounded and unbounded techniques, such as the False Position method and the Secant method (or if applicable Newton-Raphson) respectively, the drawbacks being slower convergence for False Position and instability for the Secant or Newton-Raphson methods. Current preliminary results on simplified versions of the parent functions involved for electrochemical calculations indicate a reduction in computational steps by a factor of two for the secant method and a factor of three for Newton-Raphson. When implemented into new modified electrochemical algorithms, the results indicate a possible order of magnitude reduction in calculation time. Multiphysics ; Transient (computer programming) ; Solid oxide fuel cell ; Computer science ; Reduction (mathematics) ; Stability (learning theory) ; Distributed computing ; Algorithm ; Finite element method ; Engineering ; Mathematics ; Chemistry Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Catalysis and Oxidation Reactions
Authors: Chenwei Tian
Source: eScholarship (California Digital Library) (article, 2018-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Parameter Estimation Procedure of Reaction Diffusion Equation with Application on Cell Polarity Growth Cell polarity is a fundamental feature of almost all cells. An excellent example for studying cell polarity is pollen tube tip growth, which is a specialized form of cell growth, in which growth is limited to the apical end of the cell, allowing the cell to rapidly elongate and penetrate tissues. The key of pollen tube tip growth is polarized distribution on plasma membrane of a particle named ROP1 and Calcium. The oscillated distribution is the result of a feedback loop between ROP1 and Calcium. This dissertation takes a multidisciplinary approach by combining knowledge of cell biology, mathematics, and statistics in order to quantitatively study the full system for the interaction between ROP1 and Calcium in pollen tube tip growth. In the first part of the dissertation, we propose a mechanistic reaction-diffusion equation derived model of cell polarity, and analytically study the spatiotemporal dynamic of proposed model. In the second part, we first introduce parameter estimation procedure of linear reaction-diffusion equation, then extend it to nonlinear case. Our approach can be seen as an extension of gradient matching procedure. Moreover, consistency and asymptotic normality of proposed method will be discussed in linear case. And simulation study will be conducted in both cases. In the end, we will apply proposed method on the pollen tube tip growth model to predict ROP1 and Calcium concentration on plasma membrane. And guidance of refining proposed model is given based on predication of ROP1 and Calcium. Polarity (international relations) ; Diffusion ; Pollen tube ; Reaction–diffusion system ; Chemistry ; Biological system ; Mathematics ; Mathematical analysis ; Physics ; Thermodynamics ; Cell ; Biology thermodynamics and calorimetric analyses
Authors: Nils Preuß | Christian Schänzle | Peter F. Pelz
Source: TUbilio (Technical University of Darmstadt) (article, 2018-01-01)
Field: Materials Science — Polymers and Plastics

Accumulators with sorbent material – an innovative approach towards size and weight reduction Utilizing accumulators in hydraulic systems with the purpose of energy storage, temporal changes in state of the storage medium must be considered during design and prospectively also monitored during operation.High efficiency aside, the reduction of weight and size is of high interest, especially in mobile applications.Regarding these objectives, accumulators with sorbent material are an innovative and promising development.The herein introduced generic physical model enables the consideration of sorption processes in the description of such accumulators.The results are discussed by means of time response analysis and compared to the behaviour of conventional accumulators.Potential use cases are investigated and the model application to a practical duty cycle is shown. Sorbent ; Reduction (mathematics) ; Environmental science ; Process engineering ; Chemistry ; Mathematics ; Engineering ; Adsorption Textile materials and evaluations
Authors: N. L. Cherkas | С. Л. Черкас
Source: Crystals (article, 2018-07-14)
Field: Materials Science — Materials Chemistry

Smeared Lattice Model as a Framework for Order to Disorder Transitions in 2D Systems Order to disorder transitions are important for two-dimensional (2D) objects such as oxide films with cellular porous structure, honeycomb, graphene, Bénard cells in liquid, and artificial systems consisting of colloid particles on a plane. For instance, solid films of porous alumina represent almost regular crystalline structure. We show that in this case, the radial distribution function is well described by the smeared hexagonal lattice of the two-dimensional ideal crystal by inserting some amount of defects into the lattice.Another example is a system of hard disks in a plane, which illustrates order to disorder transitions. It is shown that the coincidence with the distribution function obtained by the solution of the Percus–Yevick equation is achieved by the smoothing of the square lattice and injecting the defects of the vacancy type into it. However, better approximation is reached when the lattice is a result of a mixture of the smoothed square and hexagonal lattices. Impurity of the hexagonal lattice is considerable at short distances. Dependencies of the lattice constants, smoothing widths, and contributions of the different type of the lattices on the filling parameter are found. The transition to order looks to be an increase of the hexagonal lattice fraction in the superposition of hexagonal and square lattices and a decrease of their smearing. Square lattice ; Hexagonal lattice ; Condensed matter physics ; Superposition principle ; Lattice (music) ; Vacancy defect ; Materials science ; Crystal structure ; Lattice constant ; Physics ; Chemistry ; Crystallography ; Quantum mechanics ; Diffraction Anodic Oxide Films and Nanostructures ; Advanced ceramic materials synthesis ; Smart Materials for Construction
Authors: Tanja Van Hecke
Source: Journal of Interdisciplinary Mathematics (article, 2018-01-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Improved Crank-Nicolson method for modelling diffusion of electromagnetic fields in hysteretic soft magnetic laminations This paper studies the use of time stepping methods to integrate the equations which model the magnetodynamic fields in ferromagnetic laminations. A new high-order time stepping method is compared to well-known time stepping methods (Euler, Crank Nicolson, …) for a diffusion problem of electromagnetic fields in magnetic laminations with hysteresis. For validation purposes, firstly a theoretical problem with analytical solution is solved. Afterwards, more realistic problems are studied. As the presented method is A-stable, accurate numerical loops can be computed, even in the case of hysteresis effects. Crank–Nicolson method ; Time stepping ; Hysteresis ; Backward Euler method ; Euler's formula ; Crank ; Diffusion ; Mathematics ; Magnetic field ; Electromagnetic field ; Ferromagnetism ; Euler method ; Mathematical analysis ; Numerical analysis ; Applied mathematics ; Discretization ; Physics ; Geometry ; Condensed matter physics Magnetic Properties and Applications ; Magnetic properties of thin films ; Electromagnetic Simulation and Numerical Methods
Authors: Shipra Baluja | Asmita Hirapara | Divyata Lava
Source: Journal of Analytical & Pharmaceutical Research (article, 2018-09-14)
Field: Chemistry — Organic Chemistry

Physicochemical properties of some pyrimidine derivatives in some organic solvents Some physicochemical parameters such as density, refractive index and conductance of some newly synthesized pyrimidine derivatives have been measured in N, N-dimethyl formamide, chloroform and methanol at 308.15K. It is observed that these studied parameters depend on the solvent and structure of compounds, which may be due to different type of interactions. Pyrimidine ; Chemistry ; Environmental chemistry ; Organic chemistry ; Stereochemistry Chemical Reaction Mechanisms ; Inorganic and Organometallic Chemistry ; Chemical Thermodynamics and Molecular Structure
Authors: Jaume Rostoll‐Berenguer | Gonzalo Blay | José R. Pedro | Carlos Vila
Source: Preprints.org (preprint, 2018-11-15)
Field: Chemistry — Organic Chemistry

9,10-Phenanthrenedione as Visible-Light Photoredox Catalyst: A Green Methodology for the Functionalization of 3,4-Dihydro-1,4-Benzoxazin-2-ones through a Friedel-Crafts Reaction A visible-light photoredox functionalization of 3,4-dihydro-1,4-benzoxazin-2-ones through a Friedel-Crafts reaction with indoles using an inexpensive organophotoredox catalyst is described. The reaction uses a dual catalytic system formed by a photocatalyst simple and cheap, 9,10-phenanthrenedione, and a Lewis acid, Zn(OTf)2. 5W white LEDs are used as visible-light source and oxygen from air as a terminal oxidant, obtaining the corresponding products with good yields. The reaction can be extended to other electron-rich arenes. Photoredox catalysis ; Friedel–Crafts reaction ; Surface modification ; Catalysis ; Visible spectrum ; Photochemistry ; Lewis acids and bases ; Photocatalysis ; White light ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Materials science ; Optoelectronics ; Physical chemistry Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Synthesis of Indole Derivatives
Authors: Xingde Zhang
Source: Journal of Drug Delivery and Therapeutics (article, 2018-11-15)
Field: Materials Science — Biomaterials

Mini-Review: Nanotechnology Forms of Drug Delivery The work seeks to present nanotechnology forms of drug delivery and how it would improve treatment effects to patients. Nanotechnology forms of drug delivery not only offer many options for cancer patients using chemotherapeutic drugs, but it also has much more alternative uses and this review will seek to present data on the same.&#x0D; Keywords: Nanotechnology, covalent conjugation, non-covalent encapsulation Nanotechnology ; Drug delivery ; Applications of nanotechnology ; Drug ; Chemistry ; Materials science ; Pharmacology ; Medicine Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment
Authors: Shuosheng Zhang
Source: Journal of Drug Delivery and Therapeutics (article, 2018-11-15)
Field: Materials Science — Biomaterials

Mini-review: Combination and Co-delivery in Cancer Treatment Efficacy The mini-review focuses on the cancer therapy treatment efficacy as enhanced through combination and co-delivery methods. The focus is on nano-delivery methods and how in spite of the challenges in developing co-delivery, their potential is analyzed across different clinical fields.&#x0D; Keywords: Cancer therapy, combination, co-delivery, nano-delivery, nano micelles, nanoscale, nanoparticles Cancer therapy ; Delivery system ; Medicine ; Nanotechnology ; Cancer treatment ; Clinical efficacy ; Cancer ; Materials science ; Pharmacology ; Internal medicine Nanoparticle-Based Drug Delivery ; Cancer Research and Treatment ; Nanoplatforms for cancer theranostics