jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Darío Slaifstein | Federico Martín Ibáñez | Katarzyna Siwek
Source:  (preprint, 2022-08-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Supercapacitor modeling: a system identification approach &lt;p&gt;Recently a great deal of attention has been given to supercapacitors (SC) due to their outstanding power densities and long cycling life. Their behavior has been extensively analyzed and tested through several modeling approaches. One common technique for modeling the dynamic operation of SCs is through an electrical circuit model (ECM). This article presents a new approach to identifying ECM parameters by applying subspace system identification (SSID) algorithms and incorporating coulombic efficiency. This novel application of SSID improves model accuracy by almost 50% in some cases compared to the literature procedures. This was done without manual tuning of the parameters, risk of non convergence or any prior knowledge. The approach was validated at three different temperatures and with experimental data from an electric motorcycle. The resulting models are ready to be used as building blocks in a wide range of applications such as energy management systems, renewable power generation, electric vehicles, and microgrids.&lt;/p&gt; Supercapacitor ; Identification (biology) ; Computer science ; Convergence (economics) ; Subspace topology ; Renewable energy ; Powertrain ; Range (aeronautics) ; Artificial intelligence ; Engineering ; Electrical engineering ; Aerospace engineering ; Electrode Supercapacitor Materials and Fabrication ; Advanced Battery Technologies Research ; Electric and Hybrid Vehicle Technologies
Authors: Richard S. Hong | Alessandra Mattei | Ahmad Y. Sheikh | Mark E. Tuckerman
Source: ChemRxiv (preprint, 2022-04-19)
Field: Materials Science — Materials Chemistry

A Data-Driven and Topological Mapping Approach for the A Priori Prediction of Stable Molecular Crystalline Hydrates Predictions of the structures of stoichiometric, fractional, or non-stoichiometric hydrates of organic molecular crystals is immensely challenging due to the extensive search space of different water contents, host molecular placements throughout the crystal, and internal molecular conformations. However, the dry frameworks of these hydrates, especially for non-stoichiometric or isostructural dehydrates, can often be predicted from a standard anhydrous crystal structure prediction (CSP). Inspired by developments in the field of drug binding, we introduce an efficient data-driven and topologically aware approach for predicting organic molecular crystal hydrate structures through a mapping of water positions within the crystal structures. As such, the method does not require a priori specification of water content and can, therefore, predict stoichiometric, fractional, and non-stoichiometric hydrate structures. This approach, which we term MACH (Mapping of Crystalline Hydrates), establishes a set of rules for systematic determination of favorable positions for water insertion within predicted or experimental crystal structures based on considerations of the chemical features of local environments and void regions. The proposed approach is tested on hydrates of three pharmaceutically relevant compounds that exhibit diverse crystal packing motifs and void environments characteristic of hydrate structures. Overall, we show that this mapping approach introduces a new advance in the efficient performance of hydrate CSP through generation of stable hydrate stoichiometries at low cost and should be considered an integral component for CSP workflows. Stoichiometry ; Hydrate ; Anhydrous ; Isostructural ; Crystal (programming language) ; Materials science ; Characterization (materials science) ; Crystal structure ; Chemistry ; Crystallography ; Computer science ; Nanotechnology ; Physical chemistry ; Organic chemistry Crystallization and Solubility Studies ; Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods
Authors: R. Allen LaCour | Timothy C. Moore | Sharon C. Glotzer
Source: Physical Review Letters (preprint, 2022-05-02)
Field: Materials Science — Materials Chemistry

Tuning Stoichiometry to Promote Formation of Binary Colloidal Superlattices The self-assembly of binary nanoparticle superlattices from colloidal mixtures is a promising method for the fabrication of complex colloidal cocrystal structures. However, binary mixtures often form amorphous or metastable phases instead of the thermodynamically stable phase. Here we show that in binary mixtures of differently sized spherical particles, an excess of the smaller component can promote-and, in some cases, may be necessary for-the self-assembly of a binary cocrystal. Using computer simulations, we identify two mechanisms responsible for this phenomenon. First, excess small particles act like plasticizers and enable systems to reach a greater supersaturation before kinetic arrest occurs. Second, they can disfavor competing structures that may interfere with the growth of the target structure. We find the phase behavior of simulated mixtures of nearly hard spheres closely matches published experimental results. We demonstrate the generality of our findings for mixtures of particles of arbitrary shape by presenting a binary mixture of hard shapes that only self-assembles with an excess of the smaller component. Metastability ; Binary number ; Materials science ; Chemical physics ; Component (thermodynamics) ; Particle (ecology) ; Amorphous solid ; Colloidal crystal ; Nanoparticle ; Phase (matter) ; Colloid ; Colloidal particle ; Supersaturation ; Hard spheres ; Crystal (programming language) ; Superlattice ; Thermodynamics ; Nanotechnology ; Chemistry ; Crystallography ; Physics ; Physical chemistry ; Organic chemistry ; Computer science Pickering emulsions and particle stabilization ; Material Dynamics and Properties ; Biocrusts and Microbial Ecology
Authors: Yonatan Kurniawan | Cody Petrie | Mark K. Transtrum | Ellad B. Tadmor | Ryan S. Elliott | Daniel S. Karls | Mingjian Wen
Source: arXiv (Cornell University) (preprint, 2022-06-01)
Field: Materials Science — Materials Chemistry

Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions depends strongly on the choice of IP. Uncertainty quantification (UQ) is an emerging tool for assessing the reliability of atomistic simulations. The Open Knowledgebase of Interatomic Models (OpenKIM) is a cyberinfrastructure project whose goal is to collect and standardize the study of IPs to enable transparent, reproducible research. Part of the OpenKIM framework is the Python package, KIM-based Learning-Integrated Fitting Framework (KLIFF), that provides tools for fitting parameters in an IP to data. This paper introduces a UQ toolbox extension to KLIFF. We focus on two sources of uncertainty: variations in parameters and inadequacy of the functional form of the IP. Our implementation uses parallel-tempered Markov chain Monte Carlo (PTMCMC), adjusting the sampling temperature to estimate the uncertainty due to the functional form of the IP. We demonstrate on a Stillinger--Weber potential that makes predictions for the atomic energies and forces for silicon in a diamond configuration. Finally, we highlight some potential subtleties in applying and using these tools with recommendations for practitioners and IP developers. Python (programming language) ; Toolbox ; Computer science ; Cyberinfrastructure ; Uncertainty quantification ; Markov chain Monte Carlo ; Monte Carlo method ; Interatomic potential ; Molecular dynamics ; Computational science ; Data mining ; Data science ; Machine learning ; Chemistry ; Computational chemistry ; Artificial intelligence ; Mathematics ; Bayesian probability ; Programming language Machine Learning in Materials Science ; Theoretical and Computational Physics ; Block Copolymer Self-Assembly
Authors: Lebogang Motsomone | RG Diale | Phuti Ngoepe | Renier Koen | HR Chauke
Source: Suid-Afrikaanse Tydskrif vir Natuurwetenskap en Tegnologie (article, 2022-01-24)
Field: Materials Science — Materials Chemistry

Computational modelling studies for high temperature monazite systems Monazite is widely considered as a potential source of fissile feedstock for nuclear power generation, as it generally contains significant quantity of thorium (Th), uranium (U) and rare earth elements (REEs) within the mineral ore structure. Currently, a new process of high-temperature cracking of monazite is under development to improve the liberation of these cations from the robust monazite lattice. The current process for extraction of the REEs from the mineral involves complicated processes which makes use of harsh chemicals. These process therefore has significant scope for optimisation. With this in mind, the stability of monazite systems, t-CeSiO4 and m-LaSiO4 was investigated using first-principle calculation employing density functional theory (DFT) to gain a better understanding of the inherent molecular structures and the influence of temperature on conformation. The calculated lattice parameters for the model of t-CeSiO4 were found to be in good agreement with the experimental values (within 3%) and deemed a sufficient m-LaSiO4 of the system to be exposed to simulated reaction conditions. The elastic properties suggested that t-CeSiO4 is the more stable structure compared to m-LaSiO4 structure at 0 K. Semi-empirical embedded atom method interatomic potentials incorporated in the LAMMPS code were also employed to investigate the lattice expansion of t-CeSiO4 at high temperatures. It was found that calculated a and b lattice parameters expand with a linear ratio to a temperature of 2200 K whereas the c parameter was found to contract in the same temperature range. The findings provided an in depth understanding of the monazite molecular structure change at higher temperatures that may be helpful in plasma cracking optimisation experimental methodologies. Monazite ; Thorium ; Lattice (music) ; Fissile material ; Uranium ; Lattice energy ; Crystal structure ; Density functional theory ; Thermodynamics ; Chemistry ; Materials science ; Computational chemistry ; Neutron ; Crystallography ; Physics ; Metallurgy ; Nuclear physics Nuclear materials and radiation effects ; Nuclear Materials and Properties ; Molten salt chemistry and electrochemical processes
Authors: Şakir Yılmaz
Source: MANAS Journal of Engineering (article, 2022-04-22)
Field: Materials Science — Materials Chemistry

A core-shell magnetic layered double hydroxide composite material for the effective decolorization of phenol red The magnetic composite based on layered double hydroxide (Fe3O4/NiMn-LDH) was prepared by co-precipitation procedure and considered as a material to eliminate phenol red (PR) from aqueous environments. The characterization of Fe3O4/NiMn-LDH were recognized by Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). Box-Behnken design (BBD) under response surface methodology (RSM) were applied to evaluate the effects of the process variables such as pH, adsorbent dosage, and initial PR concentration (Co). The results indicated that a good correlation between the estimated and experimental values was found for the PR decolorization efficiency from aqueous media using Fe3O4/NiMn-LDH (R2 = 0.99). Furthermore, the statistical model obtained from BBD was sufficient to estimate the PR decolorization on Fe3O4/NiMn-LDH (p &amp;lt; 0.0001). The optimal conditions for the PR decolorization efficiency were determined as 5.38, 24.59 mg, and 25.39 mg/L for pH, adsorbent dosage, and Co, respectively which resulted in 86.93% the PR decolorization efficiency. Finally, this work demonstrated that BBD could easefully be utilized for the optimization of the PR decolorization using Fe3O4/NiMn-LDH. Response surface methodology ; Fourier transform infrared spectroscopy ; Aqueous solution ; Phenol ; Adsorption ; Composite number ; Central composite design ; Materials science ; Nuclear chemistry ; Scanning electron microscope ; Hydroxide ; Box–Behnken design ; Chemistry ; Chemical engineering ; Chromatography ; Composite material ; Inorganic chemistry ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Advanced oxidation water treatment ; Adsorption and biosorption for pollutant removal
Authors: Jessica Arcudia | Filiberto Ortíz‐Chi | Alán Aspuru‐Guzik | Gabriel Merino
Source: ChemRxiv (preprint, 2022-06-30)
Field: Chemistry — Inorganic Chemistry

Joining and Arrangement of Multilayers (JAM): A string representation for honeycomb layered materials. Herein we introduce a new and straightforward notation for identifying stacking sequences in high-symmetric honeycomb lattice layered materials. The Joining and Arrangement of Multilayers (JAM) notation assigns a string of characters to the structure of a polytype using only its chemical symbols. A pair of basic rules based on the symmetry is enough to identify those JAM strings that provide unique polytypes (canonical JAMs). This notation is the first step in transcribing layered materials into a series of characters for more accurate identification of stacking sequences. Stacking ; Notation ; String (physics) ; Lattice (music) ; Representation (politics) ; Honeycomb ; Symmetry (geometry) ; Computer science ; Combinatorics ; Theoretical physics ; Mathematics ; Physics ; Geometry ; Arithmetic Zeolite Catalysis and Synthesis ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: David Moss
Source:  (preprint, 2022-05-12)
Field: Materials Science — Materials Chemistry

Ultrafast Carrier Dynamics in 2D NbTe2 Ultrathin Films As one of the representatives of emerging metallic transition metal dichalcogenides, niobium ditelluride (NbTe2) has attracted intensive interest recently due to its distorted lattice structure and unique physical properties. Here, we report on the ultrafast carrier dynamics in NbTe2 measured using time-resolved pump-probe transient reflection spectroscopy. A thickness-dependent carrier relaxation time is observed, exhibiting a clear increase in the fast and slow carrier decay rates for thin NbTe2 flakes. In addition, pump power dependent measurements indicate that the carrier relaxation rates are power-independent, with the peak amplitude of the transient reflectivity increasing linearly with pump power. Isotropic relaxation dynamics in NbTe2 is also verified by performing polarization-resolved pump-probe measurements. These results provide an insight into the light-matter interactions and charge carrier dynamics in NbTe2 and will pave the way for its applications to photonic and optoelectronic devices. Ultrashort pulse ; Materials science ; Charge carrier ; Carrier scattering ; Relaxation (psychology) ; Optoelectronics ; Photonics ; Isotropy ; Amplitude ; Spectroscopy ; Condensed matter physics ; Scattering ; Optics ; Laser ; Physics 2D Materials and Applications ; Nanowire Synthesis and Applications ; Semiconductor Quantum Structures and Devices
Authors: Shruti Hariyani | Xinxin Xing | Mahdi Amachraa | Jiming Bao | Shyue Ping Ong | Jakoah Brgoch
Source: ChemRxiv (preprint, 2022-08-05)
Field: Materials Science — Materials Chemistry

Enabling Wide-Gamut Human-Centric Display Lighting Monitors, televisions, and smartphones have been revolutionized by the invention of InGaN-based LED backlighting. Yet, regular exposure to the bright blue light emitted by these screens can lead to mood disorders and insomnia. Switching to a "human-centric" display that uses a violet-emitting LED chip and a trichromatic phosphor blend is one materials chemistry solution for this problem. The challenge is finding a blue-emitting phosphor with a sufficiently small Stokes’ shift to down-convert the violet LED light. This study reports a new oxynitride phosphor that meets this need. K3AlP3O9N:Eu2+ exhibits a narrow (45 nm, 2206 cm-1), thermally robust, and efficient blue photoluminescence upon violet excitation. Computational modeling and photoluminescence spectroscopy revealed that a rare combination of preferential excitation and site-selective quenching produce the desired optical properties. Combining K3AlP3O9N:Eu2+ with red- and green-emitting phosphors and a violet LED covers 10% more of the color gamut than a commercial tablet while simultaneously mitigating blue light exposure en route to next-generation, human-centric displays. Gamut ; Phosphor ; Photoluminescence ; Optoelectronics ; Materials science ; Backlight ; Blue light ; Light-emitting diode ; Fade ; Fluorescence ; Color rendering index ; Optics ; Computer science ; Liquid-crystal display ; Physics Luminescence Properties of Advanced Materials ; Inorganic Chemistry and Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Ülker Aslı Güler | Merve Esra Türkay
Source: DergiPark (Istanbul University) (article, 2022-04-27)
Field: Materials Science — Materials Chemistry

Sulu çözeltilerden tetrasiklin giderimi için alg bazlı yeşil biyokompozit sentezi: kinetik, denge ve termodinamik çalışmalar Bu çalışmada, aljinat bazı kullanılarak Spirulina sp. biyokütlesinden boncukların geliştirilmesi ve sudaki tetrasiklinin giderimi için adsorbent potansiyellerinin değerlendirilmesi amaçlanmıştır. Bu amaçla biyokompozitin yeşil sentezi yapılmış ve karakterize edilmiştir. Kesikli sistemde yürütülen giderim çalışmalarında; tetrasiklin giderim verimine; çözelti pH’ının, biyokompozit miktarının, temas süresinin ve farklı sıcaklıklarda farklı başlangıç kirletici konsantrasyonunun etkisi çalışılmıştır. İzoterm çalışmalarından elde edilen verilere Langmuir, Freundlich ve 𝐷 − 𝑅 izotermleri uygulanmıştır. 25, 35 ve 45 oC için Langmuir izoterminden elde edilen Qm değerleri sırasıyla 108.95 mg/g, 191.25 mg/g ve 404.75 mg/g olarak bulunmuştur. Elde edilen biyokompozit, yüksek tetrasiklin biyosorpsiyonu ile ilişkili olabilecek hidrofobikliğe ve çeşitli fonksiyonel gruplara (CH2, C-N, C-O, CO3 -2 vb.) sahiptir. Biyokompozitin yüksek Qm değerleri, π-π elektron-verici-alıcı etkileşimi ve fonksiyonel gruplar ile tetrasiklin molekülleri arasındaki kompleks oluşumu nedeniyledir. Tetrasiklin biyosorpsiyonu için determinasyon katsayıları dikkate alınarak yalancı ikinci derece model uygun bulunmuştur. Termodinamik verilerden; artan sıcaklıkla tetrasiklin biyosorpsiyonunun artması, biyosorpsiyon işleminin endotermik ve spontan bir yapıya sahip olduğunu göstermektedir. Sonuç olarak; sentezlenen alg bazlı yeşil biyokompozitin, tetrasiklini sulardan başarılı bir şekilde uzaklaştırmak için kullanılabileceği ortaya konulmuştur. Chemistry Thermal and Kinetic Analysis
Authors: Andreas Will | Denys Oliinyk | Florian Meier
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-12-23)
Field: Chemistry — Spectroscopy

Peptide collision cross sections of 22 post-translational modifications Abstract Recent advances have rekindled the interest in ion mobility spectrometry as an additional dimension of separation in mass spectrometry (MS)-based proteomics. It separates ions according to their size and shape in the gas phase. Here, we set out to investigate the effect of 22 different post-translational modifications (PTMs) on the collision cross section (CCS) of peptides. In total, we analyzed ∼4700 pairs of matching modified and unmodified peptide ions by trapped ion mobility spectrometry (TIMS). Linear alignment based on spike-in reference peptides resulted in highly reproducible CCS values with a median coefficient of variation of 0.3%. On a global level, we observed a redistribution in the m/z vs. ion mobility space for modified peptides upon changes in their charge state. Pairwise comparison between modified and unmodified peptides of the same charge state revealed median shifts in CCS between – 1.1% (lysine formylation) and +4.5% (O-GlcNAcylation). In general, increasing modified peptide masses were correlated with higher CCS values, in particular within homologous PTM series. However, investigating the ion populations in more detail, we found that the change in CCS can vary substantially for a given PTM depending on the gas phase structure of its unmodified counterpart. In conclusion, our study shows PTM- and sequence-specific effects on the cross section of peptides, which could be further leveraged for proteome-wide PTM analysis. Ion-mobility spectrometry ; Chemistry ; Peptide ; Ion ; Mass spectrometry ; Proteome ; Homologous series ; Analytical Chemistry (journal) ; Chromatography ; Chemical physics ; Crystallography ; Biochemistry Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Özcan Çataltaş | Kemal Tütüncü
Source: Selcuk Journal of Agricultural and Food Sciences (article, 2022-12-21)
Field: Chemistry — Analytical Chemistry

Determination of the ADF and IVOMD Content of Sugarcane Using Near Infrared Spectroscopy Coupled with Chemometrics Sugarcane is a plant whose quality parameters are required to be determined both for being one of the substances used in sugar production and for being used as animal feed. Near-infrared spectroscopy is a technique that has already been used for predicting the parameters of various plants and has gained popularity in recent years. This study proposes a near-infrared spectroscopy-based model for the rapid and effortless analysis of acid detergent fiber fraction and vitro organic matter digestibility parameters of the sugarcane plant. Partial least squares regression was combined with common preprocessing methods for modeling. This model yielded an R2CV value of 0.935 and 0.953 for the acid detergent fiber fraction and vitro organic matter digestibility parameters, respectively. Then, the spectra from three handheld spectrometers were combined using a proposed combination method to generate new spectra with higher spectral resolution. New models were built using these generated spectra and compared to the previous result. Obtained results showed that combining spectra from different spectrometers can improve model performance. Chemometrics ; Partial least squares regression ; Organic matter ; Near-infrared spectroscopy ; Neutral Detergent Fiber ; Spectroscopy ; Spectrometer ; Analytical Chemistry (journal) ; Infrared spectroscopy ; Chemistry ; Biological system ; Mathematics ; Fiber ; Chromatography ; Statistics ; Biology ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Natural Products and Biological Research ; Spectroscopy Techniques in Biomedical and Chemical Research