jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Catherine G. Reyes | Jörg Baller | Takeaki Araki | Jan P. F. Lagerwall
Source: Soft Matter (article, 2019-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Isotropic–isotropic phase separation and spinodal decomposition in liquid crystal–solvent mixtures Phase separation in mixtures forming liquid crystal (LC) phases is an important yet under-appreciated phenomenon that can drastically influence the behaviour of a multi-component LC. Here we demonstrate, using polarising microscopy with active cooling as well as differential scanning calorimetry, that the phase diagram for mixtures of the LC-forming compound 4'-n-pentylbiphenyl-4-carbonitrile (5CB) with ethanol is surprisingly complex. Binary mixtures reveal a broad miscibility gap that leads to phase separation between two distinct isotropic phases via spinodal decomposition or nucleation and growth. On further cooling the nematic phase enters on the 5CB-rich side, adding to the complexity. Significantly, water contamination dramatically raises the temperature range of the miscibility gap, bringing up the critical temperature for spinodal decomposition from ∼ 2 °C for the anhydrous case to >50 °C if just 3 vol% water is added to the ethanol. We support the experiments with a theoretical treatment that qualitatively reproduces the phase diagrams as well as the transition dynamics, with and without water. Our study highlights the impact of phase separation in LC-forming mixtures, spanning from equilibrium coexistence of multiple liquid phases to non-equilibrium effects due to persistent spatial concentration gradients. Spinodal decomposition ; Isotropy ; Spinodal ; Phase (matter) ; Solvent ; Materials science ; Liquid crystal ; Decomposition ; Chemical physics ; Separation (statistics) ; Thermodynamics ; Chemistry ; Organic chemistry ; Physics ; Optics ; Mathematics Liquid Crystal Research Advancements ; Surfactants and Colloidal Systems ; Pickering emulsions and particle stabilization
Authors: Erin G. Teich | Greg van Anders | Sharon C. Glotzer
Source: Nature Communications (article, 2019-01-02)
Field: Materials Science — Materials Chemistry

Identity crisis in alchemical space drives the entropic colloidal glass transition A universally accepted explanation for why liquids sometimes vitrify rather than crystallize remains hotly pursued, despite the ubiquity of glass in our everyday lives, the utilization of the glass transition in innumerable modern technologies, and nearly a century of theoretical and experimental investigation. Among the most compelling hypothesized mechanisms underlying glass formation is the development in the fluid phase of local structures that somehow prevent crystallization. Here, we explore that mechanism in the case of hard particle glasses by examining the glass transition in an extended alchemical (here, shape) space; that is, a space where particle shape is treated as a thermodynamic variable. We investigate simple systems of hard polyhedra, with no interactions aside from volume exclusion, and show via Monte Carlo simulation that glass formation in these systems arises from a multiplicity of competing local motifs, each of which is prevalent in-and predictable from-nearby ordered structures in alchemical space. Glass transition ; Crystallization ; Statistical physics ; Alchemy ; Space (punctuation) ; Polyhedron ; Chemical physics ; Materials science ; Theoretical physics ; Physics ; Thermodynamics ; Computer science ; Mathematics ; Combinatorics ; Polymer Material Dynamics and Properties ; Liquid Crystal Research Advancements
Authors: Xinhao Feng | Zhihui Wu | Ruijuan Sang | Fei Wang | Yayuan Zhu | Mei-Jin Wu
Source: BioResources (article, 2019-08-28)
Field: Materials Science — Polymers and Plastics

Surface design of wood-based board to imitate wood texture using 3D printing technology Wood texture has a beautiful appearance and tactile feeling, making it very appropriate for furniture applications. However, the fabrication of a wood texture on wood-based boards can be inefficient and less green when performed using conventional methods. In this study, a wood-like surface on a wood-based board was designed to imitate a wood texture using 3D printing technology. To obtain a high-quality wood texture template for 3D printing, the sharpness of the wood texture was evaluated by image sharpness models, and the scanned wood texture was optimized by colorimetric parameter and sharpness adjustments. The wood texture coating, which was mainly composed of acrylated oligomers, was UV-inkjet 3D printed on the medium-density fiberboard (MDF) from an obtained template. The properties of the printed wood texture coating on the MDF, including its gloss, wearability, adhesion, and hardness, were measured. The results showed that a wood texture coating with high processability can be feasibly 3D printed on MDF to obtain comparable decoration using commercial products. Gloss (optics) ; Materials science ; Texture (cosmology) ; Coating ; Composite material ; Surface finish ; Inkwell ; Computer science ; Artificial intelligence ; Image (mathematics) Textile materials and evaluations
Authors: Thomas A. Mellan | Hao Wang | Udo Schwingenschlögl | Ricardo Grau‐Crespo
Source: Physical review. B./Physical review. B (article, 2019-02-26)
Field: Materials Science — Polymers and Plastics

Origin of the transition entropy in vanadium dioxide The reversible metal-insulator transition in ${\mathrm{VO}}_{2}$ at ${T}_{\text{c}}\ensuremath{\approx}340$ K has been closely scrutinized yet its thermodynamic origin remains ambiguous. We discuss the origin of the transition entropy by calculating the electron and phonon contributions at ${T}_{\text{c}}$ using density functional theory. The vibration frequencies are obtained from harmonic phonon calculations, with the soft modes that are imaginary at zero temperature renormalized to real values at ${T}_{\text{c}}$ using experimental information from diffuse x-ray scattering at high-symmetry wave vectors. Gaussian process regression is used to infer the transformed frequencies for wave vectors across the whole Brillouin zone, and in turn compute the finite temperature phonon partition function to predict transition thermodynamics. Using this method, we predict the phase transition in ${\mathrm{VO}}_{2}$ is driven 5 to 1 by phonon entropy over electronic entropy, and predict a total transition entropy that agrees (within $5%$) with the calorimetric value. Brillouin zone ; Phonon ; Physics ; Condensed matter physics ; Phase transition ; Thermodynamics Transition Metal Oxide Nanomaterials ; Ga2O3 and related materials ; Catalysis and Oxidation Reactions
Authors: Matteo D. Gallidabino | Rachel C. Irlam | M. C. Salt | Michael J. O’Donnell | Matthew S. Beardah | Leon Barron
Source: Analytica Chimica Acta (article, 2019-04-24)
Field: Chemistry — Spectroscopy

Targeted and non-targeted forensic profiling of black powder substitutes and gunshot residue using gradient ion chromatography – high resolution mass spectrometry (IC-HRMS) Chemistry ; Chromatography ; Mass spectrometry ; Energetic material ; Analytical Chemistry (journal) ; Reproducibility ; Explosive material ; Cartridge Mass Spectrometry Techniques and Applications ; Isotope Analysis in Ecology ; Forensic Fingerprint Detection Methods
Authors: Nikita A. Prianichnikov | Heiner Koch | Scarlet Koch | Markus Lubeck | Raphael Heilig | Sven Brehmer | Román Fischer | Jürgen Cox
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-05-27)
Field: Chemistry — Spectroscopy

MaxQuant software for ion mobility enhanced shotgun proteomics Summary Ion mobility can add a dimension to LC-MS based shotgun proteomics which has the potential to boost proteome coverage, quantification accuracy and dynamic range. Required for this is suitable software that extracts the information contained in the four-dimensional (4D) data space spanned by m/z, retention time, ion mobility and signal intensity. Here we describe the ion mobility enhanced MaxQuant software, which utilizes the added data dimension. It offers an end to end computational workflow for the identification and quantification of peptides, proteins and posttranslational modification sites in LC-IMS-MS/MS shotgun proteomics data. We apply it to trapped ion mobility spectrometry (TIMS) coupled to a quadrupole time-of-flight (QTOF) analyzer. A highly parallelizable 4D feature detection algorithm extracts peaks which are assembled to isotope patterns. Masses are recalibrated with a non-linear m/z, retention time, ion mobility and signal intensity dependent model, based on peptides from the sample. A new matching between runs (MBR) algorithm that utilizes collisional cross section (CCS) values of MS1 features in the matching process significantly gains specificity from the extra dimension. Prerequisite for using CCS values in MBR is a relative alignment of the ion mobility values between the runs. The missing value problem in protein quantification over many samples is greatly reduced by CCS aware MBR.MS1 level label-free quantification is also implemented which proves to be highly precise and accurate on a benchmark dataset with known ground truth. MaxQuant for LC-IMS-MS/MS is part of the basic MaxQuant release and can be downloaded from http://maxquant.org . Ion-mobility spectrometry ; Shotgun proteomics ; Computer science ; Software ; Mass spectrometry ; Chemistry ; Proteome ; Shotgun ; Label-free quantification ; Proteomics ; Biological system ; Analytical Chemistry (journal) ; Quantitative proteomics ; Chromatography Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Lifang Wang | Xiaolin Shu | De-Ye Lin | Guang-Hong Lü | Haifeng Song
Source: International Journal of Hydrogen Energy (article, 2019-11-16)
Field: Materials Science — Materials Chemistry

Molecular dynamics studies of hydrogen diffusion in tungsten at elevated temperature: Concentration dependence and defect effects Hydrogen ; Diffusion ; Vacancy defect ; Tungsten ; Dislocation ; Molecular dynamics ; Trapping ; Chemical physics ; Thermal diffusivity ; Materials science ; Crystallographic defect ; Chemistry ; Crystallography ; Thermodynamics ; Computational chemistry ; Metallurgy ; Physics Fusion materials and technologies ; Nuclear Materials and Properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Falk Schulze‐Küppers | Francesca Drago | L. Ferravante | Simone Herzog | Stefan Baumann | P. Pinacci | Wilhelm Albert Meulenberg
Source: Separation and Purification Technology (article, 2019-03-19)
Field: Materials Science — Materials Chemistry

Design and fabrication of large-sized planar oxygen transport membrane components for direct integration in oxy-combustion processes Membrane ; Fabrication ; Combustion ; Materials science ; Ceramic ; Porosity ; Chemical engineering ; Gas separation ; Process engineering ; Chemistry ; Engineering ; Composite material ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science ; Advanced ceramic materials synthesis
Authors: Shu-Sheng Liu | Leton Chandra Saha | Albert M Iskandarov | Takayoshi Ishimoto | Tomokazu Yamamoto | Yoshitaka Umeno | Syo Matsumura | Michihisa Koyama
Source: Communications Chemistry (article, 2019-04-23)
Field: Materials Science — Materials Chemistry

Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells Abstract The triple phase boundary (TPB) of metal, oxide, and gas phases in the anode of solid oxide fuel cells plays an important role in determining their performance. Here we explore the TPB structures from two aspects: atomic-resolution microscopy observation and reaction dynamics simulation. Experimentally, two distinct structures are found with different contact angles of metal/oxide interfaces, metal surfaces, and pore opening sizes, which have not previously been adopted in simulations. Reaction dynamics simulations are performed using realistic models for the hydrogen oxidation reaction (HOR) at the TPB, based on extensive development of reactive force field parameters. As a result, the activity of different structures towards HOR is clarified, and a higher activity is obtained on the TPB with smaller pore opening size. Three HOR pathways are identified: two types of hydrogen diffusion processes, and one type of oxygen migration process which is a new pathway. Oxide ; Chemical physics ; Triple phase boundary ; Materials science ; Diffusion ; Hydrogen ; Molecular dynamics ; Metal ; Phase (matter) ; Reaction dynamics ; Anode ; Chemical engineering ; Nanotechnology ; Chemistry ; Physical chemistry ; Solid oxide fuel cell ; Computational chemistry ; Thermodynamics ; Metallurgy ; Physics ; Molecule ; Electrode Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Electrocatalysts for Energy Conversion
Authors: Abdulrahman Alghamdi | Hamzah Alharthi | Ali Alamoudi | Abdullah Alharthi | Ammar Kensara | Scott Taylor
Source: Materials (article, 2019-11-14)
Field: Materials Science — Materials Chemistry

Effect of Needling Parameters and Manufacturing Porosities on the Effective Thermal Conductivity of a 3D Carbon–Carbon Composite Needle-punching is used as an alternative to expensive and sophisticated three-dimensional (3D) weaving processes to prepare a 3D composite. In this study, a 3D needled carbon-carbon (C/C) composite structure was examined using X-ray tomography and scanning electron microscopy (SEM). The effects of manufacturing porosities, needling diameter and needling density on the thermal conductivity of the composite were determined through multiscale finite-element modelling. The degradation of thermal conductivity caused by the manufacturing porosity was higher in the longitudinal direction than in the through-thickness direction. Moreover, it was found that the through-thickness thermal conductivity of the composites increased with increasing needling diameter and density. Dry needling ; Composite number ; Materials science ; Composite material ; Carbon fibers ; Thermal conductivity ; Reinforced carbon–carbon ; Conductivity ; Chemistry Thermal properties of materials ; Composite Material Mechanics ; Additive Manufacturing and 3D Printing Technologies
Authors: Adedapo O. Adeola | Oluwaseun Fapohunda | Adeleke Teslim Jimoh | Tunde Isaiah Toluwaloju | Ayokunle Olalekan Ige | Abimbola Chris Ogunyele
Source: AFRICAN JOURNAL OF BIOTECHNOLOGY (review, 2019-10-31)
Field: Materials Science — Materials Chemistry

Scientific applications and prospects of nanomaterials: A multidisciplinary review Nanotechnology is the science of objects &lt;100 nm in size. Research into the development and application of nanomaterials takes a material science and engineering-based approach to nanotechnology. Nanomaterials often possess interesting optical, electronic and mechanical properties. The capacity to construct large, intricate structures with nanometer precision is rapidly increasing and consists several top-down reductive approaches and bottom-up additive approaches to satisfy its applicability in several fields of science. The physicochemical property of nano-functional materials and structural flexibility, promotes its vast application in chemistry and chemical engineering; physics and electronics; biochemistry and medical science, exploration and mining; computer science and engineering. A large pool of information was accessed via several reputable published books and articles, with the sole aim to contribute to the establishment of a stronger theoretical basis for the growing application of nanomaterials in several field of science. It has been established that nanomaterials and advancement in nanotechnology holds great potential in solving several global problems, and if properly harnessed with the right synergy between disciplines or fields in science, would increase the quality of life on Earth. &nbsp; Key words: Application, disciplines, nanotechnology, nanomaterials, properties, science. Nanotechnology ; Nanomaterials ; Flexibility (engineering) ; Multidisciplinary approach ; Computer science ; Materials science ; Political science ; Mathematics Nanoparticles: synthesis and applications ; Nanotechnology research and applications ; Graphene and Nanomaterials Applications
Authors: Kanekal, Kiran H. | Bereau, Tristan
Source: MPG.PuRe (Max Planck Society) (article, 2019-07-09)
Field: Materials Science — Materials Chemistry

Resolution limit of data-driven coarse-grained models spanning chemical space Increasing the efficiency of materials design and discovery remains a significant challenge, especially given the prohibitively large size of chemical compound space. The use of a chemically transferable coarse-grained model enables different molecular fragments to map to the same bead type, while also reducing computational expense. These properties further increase screening efficiency, as many compounds are screened through the use of a single coarse-grained simulation, effectively reducing the size of chemical compound space. Here, we propose new criteria for the rational design of coarse-grained models that allows for the optimization of their chemical transferability and evaluate the Martini model within this framework. We further investigate the scope of this chemical transferability by parameterizing three Martini-like models, in which the number of bead types ranges from five to sixteen for the different force fields. We then implement a Bayesian approach to determining which chemical groups are more likely to be present on fragments corresponding to specific bead types for each model. We demonstrate that a level of performance and accuracy comparable to Martini can be obtained by using a force field with fewer bead types. However, the advantage of including more bead types is a reduction of uncertainty with respect to back-mapping these bead types to specific chemistries. Just as reducing the size of the coarse-grained particles leads to a finer mapping of conformational space, increasing the number of bead types yields a finer mapping of chemical compound space. Finally, we note that, due to the relatively large size of the chemical fragments that map to a single martini bead, a clear resolution limit arises when using the water/octanol partition free energy as the only descriptor when coarse-graining chemical compound space. Transferability ; Chemical space ; Bead ; Computer science ; Reduction (mathematics) ; Limiting ; Biological system ; Limit (mathematics) ; Space (punctuation) ; Resolution (logic) ; Scope (computer science) ; Algorithm ; Nanotechnology ; Materials science ; Chemistry ; Mathematics ; Artificial intelligence ; Machine learning ; Drug discovery ; Mechanical engineering ; Geometry Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation ; Block Copolymer Self-Assembly
Authors: Avery E. Wiens | Andreas V. Copan | Henry F. Schaefer
Source: Chemical Physics Letters (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Multi-fidelity Gaussian process modeling for chemical energy surfaces There has been a recent surge of interest in using Gaussian process (GP) regression to model chemical energy surfaces. Herein, we discuss an extension of GP modeling called autoregressive Gaussian process (ARGP) modeling, which uses an approximation to the target function to improve learning efficiency and has never been applied to high-accuracy chemical energy surfaces. Our calculations demonstrate that ARGP regression improves the prediction error of a five-point GP regression by two orders of magnitude for an N2 dissociation curve and reproduces the energy surface of H2O with sub-chemical accuracy, using only 25 training points. Kriging ; Gaussian process ; Autoregressive model ; Gaussian ; Regression ; Energy (signal processing) ; Regression analysis ; Chemical process ; Computer science ; Algorithm ; Statistical physics ; Biological system ; Mathematics ; Machine learning ; Chemistry ; Statistics ; Physics ; Computational chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Gaussian Processes and Bayesian Inference
Authors: Amber J. Dood | Kimberly B. Fields | Daniel Cruz‐Ramírez de Arellano | Jeffrey R. Raker
Source: Canadian Journal of Chemistry (article, 2019-07-02)
Field: Chemistry — Physical and Theoretical Chemistry

Development and evaluation of a Lewis acid–base tutorial for use in postsecondary organic chemistry courses A well-developed understanding of the Lewis acid–base model is highly important for the understanding of organic chemistry. As such, students should receive instruction and be assessed on use of the model. Online tutorials and constructed-response items provide a means for confirming that students have a well-developed conceptualization of the Lewis acid–base model. In a prior study, a predictive logistic regression model was presented that can be used with constructed-response assessment items to determine use of a Lewis acid–base model in written responses. In this study, we use that predictive model to evaluate the effectiveness of a tutorial designed to promote meaningful understanding of the Lewis acid–base model in three different instructional contexts: first-semester organic chemistry students before summative assessment, first-semester organic chemistry students after summative assessment, and second-semester organic chemistry students. Additionally, we evaluated the learning gains of one set of first-semester students after a 3-week time delay. McNemar’s test results suggest that the tutorial had a net positive impact in all three instructional contexts, with the most significant impact observed with the second-semester students. This work has implications for further development of literature-based tutorials to promote meaningful understanding of organic chemistry reaction mechanisms assessed by constructed-response items. Chemistry ; Summative assessment ; Mathematics education ; Conceptualization ; McNemar's test ; Psychology ; Formative assessment ; Computer science ; Artificial intelligence Various Chemistry Research Topics ; Innovative Teaching Methods ; Educational Strategies and Epistemologies
Authors: Armando Rodrigo Mor | F.A. Muñoz | Jiayang Wu | Luis Carlos Castro Heredia
Source: International Journal of Electrical Power & Energy Systems (article, 2019-12-03)
Field: Materials Science — Materials Chemistry

Automatic partial discharge recognition using the cross wavelet transform in high voltage cable joint measuring systems using two opposite polarity sensors This paper presents a new wavelet analysis approach in partial discharges cable joint measurements in noisy environments. The proposed technique uses the Cross Wavelet Transform (XWT) to separate PD signals from noise and external disturbances in partial discharges measurements in cable joints using two opposite polarity sensors. The partial discharge measurements were performed during impulse and superimposed voltages, leading to a huge amount of noise and pulse shaped external disturbances. The XWT foundations, the experimental setup and the XWT methodology proposed are presented together with the results of the recognition of PD originated in the cable joint. In the experiments, 51,898 signals were acquired, in which 733 were PD signals from the joint and 51,165 corresponded to noise or external disturbances. The XWT performance was studied, finding that 97% of the PD signals were correctly separated by the technique proposed. The results demonstrate the effectivity of the XWT in separating PD signals from noise and external disturbances in this particular measuring system configuration. Partial discharge ; Impulse (physics) ; Wavelet ; Joint (building) ; Noise (video) ; Wavelet transform ; Polarity (international relations) ; Voltage ; Acoustics ; Computer science ; Pattern recognition (psychology) ; Electronic engineering ; Engineering ; Artificial intelligence ; Electrical engineering ; Physics ; Chemistry ; Structural engineering High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Magneto-Optical Properties and Applications