jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ryan Kingsbury | Ayush Gupta | Christopher J. Bartel | Jason M. Munro | Shyam Dwaraknath | Matthew K. Horton | Kristin A. Persson
Source: ChemRxiv (preprint, 2021-09-13)
Field: Materials Science — Materials Chemistry

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow Computational materials discovery efforts utilize hundreds or thousands of density functional theory (DFT) calculations to predict material properties. Historically, such efforts have performed calculations at the generalized gradient approximation (GGA) level of theory due to its efficient compromise between accuracy and computational reliability. However, high-throughput calculations at the higher metaGGA level of theory are becoming feasible. The Strongly Constrainted and Appropriately Normed (SCAN) metaGGA functional offers superior accuracy to GGA across much of chemical space, making it appealing as a general-purpose metaGGA functional, but it suffers from numerical instabilities that impede it's use in high-throughput workflows. The recently-developed r2SCAN metaGGA functional promises accuracy similar to SCAN in addition to more robust numerical performance. However, its performance compared to SCAN has yet to be evaluated over a large group of solid materials. In this work, we compared r2SCAN and SCAN predictions for key properties of approximately 6,000 solid materials using a newly-developed high-throughput computational workflow. We find that r2SCAN predicts formation energies more accurately than SCAN and PBEsol for both strongly- and weakly-bound materials and that r2SCAN predicts systematically larger lattice constants than SCAN. We also find that r2SCAN requires modestly fewer computational resources than SCAN and offers significantly more reliable convergence. Thus, our large-scale benchmark confirms that r2SCAN has delivered on its promises of numerical efficiency and accuracy, making it a preferred choice for high-throughput metaGGA calculations. Workflow ; Throughput ; Density functional theory ; Benchmark (surveying) ; Computer science ; Computational science ; Convergence (economics) ; Algorithm ; Computational chemistry ; Chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Catalysis and Oxidation Reactions
Authors: Kuang-Sheng Liu | Xiaofeng Zheng | Chia-Hsing Hsieh | Shin-Ku Lee
Source: Energies (article, 2021-07-26)
Field: Chemistry — Spectroscopy

The Application of Silica-Based Aerogel Board on the Fire Resistance and Thermal Insulation Performance Enhancement of Existing External Wall System Retrofit Due to the need of good thermal performance, external wall insulation (EWI) is usually made of materials that are not fire resistant and sometimes flammable. That restricts its application to a particular circumstance such as limited building height. Hence, a material with good thermal insulation and fire resistance performance would allow EWI to be more widely applied. This paper introduces a novel material: a silica-based aerogel porous board, which differs itself from mainstream products available in the market because of its outstanding properties, such as low density, high surface area, low thermal conductivity and superhydrophobicity. Herein, its thermal insulation and fire-resistant performance were tested and compared with commercial products. The cone calorimeter analysis results indicated that the aerogel porous board could improve the fire resistance performance. Moreover, the evaluation of thermal insulation performance suggested that the application of an aerogel porous board on the external stone wall of existing buildings can decrease the U-value by 60%. Through the detailed insight into the case-study, it is quite clear that the carbon impact of building stock could be greatly reduced by means of a coherent set of building envelope retrofitting actions based on this innovative heat insulation material, without compromising the fire safety. Aerogel ; Thermal insulation ; Fire performance ; Cone calorimeter ; Thermal conductivity ; Retrofitting ; Materials science ; Thermal resistance ; Composite material ; Overheating (electricity) ; Building envelope ; Thermal bridge ; Fire resistance ; Thermal ; Structural engineering ; Engineering ; Layer (electronics) ; Waste management ; Pyrolysis ; Electrical engineering Aerogels and thermal insulation ; Building materials and conservation ; Urban Heat Island Mitigation
Authors: Wahib Aggoune | Claudia Draxl
Source: npj Computational Materials (article, 2021-10-27)
Field: Materials Science — Materials Chemistry

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness Abstract Two-dimensional electron gases (2DEG), arising due to quantum confinement at interfaces between transparent conducting oxides, have received tremendous attention in view of electronic applications. Here, we explore the potential of interfaces formed by two lattice-matched wide-gap oxides of emerging interest, i.e., the polar, orthorhombic perovskite LaInO 3 and the nonpolar, cubic perovskite BaSnO 3 , employing first-principles approaches. We find that the polar discontinuity at the interface is mainly compensated by electronic relaxation through charge transfer from the LaInO 3 to the BaSnO 3 side. This leads to the formation of a 2DEG hosted by the highly dispersive Sn- s -derived conduction band and a 2D hole gas of O- p character, strongly localized inside LaInO 3 . We rationalize how polar distortions, termination, thickness, and dimensionality of the system (periodic or non-periodic) can be exploited in view of tailoring the 2DEG characteristics, and why this material is superior to the most studied prototype LaAlO 3 /SrTiO 3 . Polar ; Orthorhombic crystal system ; Condensed matter physics ; Materials science ; Perovskite (structure) ; Heterojunction ; Lattice (music) ; Fermi gas ; Electron ; Chemical physics ; Optoelectronics ; Chemistry ; Physics ; Crystal structure ; Crystallography Electronic and Structural Properties of Oxides ; Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics
Authors: Matthew L. Evans | Casper Welzel Andersen | Shyam Dwaraknath | Markus Scheidgen | Ádám Fekete | Donny Winston
Source: The Journal of Open Source Software (article, 2021-09-22)
Field: Materials Science — Materials Chemistry

optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs Evans et al., (2021). optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs. Journal of Open Source Software, 6(65), 3458, https://doi.org/10.21105/joss.03458 Python (programming language) ; Computer science ; Programming language ; World Wide Web Machine Learning in Materials Science
Authors: Baoqin Lin | Wenzhun Huang | Lintao Lv | Jianxin Guo | Zhe Liu | Rui Zhu
Source: IEEE Access (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

An Ultra-Wideband Circular Polarization-Maintaining Metasurface and Its Application in RCS Reduction In this work, a circular polarized (CP) maintaining metasurface is proposed, which can realize ultra-wideband CP-maintaining reflection and make its co-polarization reflection coefficient under CP incidence close to 1.0 in the frequency band 6.2-26.4GHz; in addition, by rotating its unit cell structure, Pancharatnam-Berry (PB) phase can be generated in its co-polarized reflection coefficient under CP incidence. Thus based on the CP-maintaining metasurface, a 2-bit PB coding metasurface is further proposed for Radar Cross Section (RCS) reduction. The simulated results show that the proposed PB coding metasurface has excellent performance in RCS reduction, compared with a pure metal plate with the same size, its RCS can be reduced more than10dB under arbitrary polarization incidences in the frequency band 6.2-26.5GHz with relative band of 124.1%. Finally, an effective experimental validation is carried out. Polarization (electrochemistry) ; Reflection coefficient ; Circular polarization ; Radar cross-section ; Wideband ; Optics ; Physics ; Reduction (mathematics) ; Frequency band ; Ultra-wideband ; Materials science ; Optoelectronics ; Computer science ; Scattering ; Telecommunications ; Bandwidth (computing) ; Mathematics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Akimitsu Ishii | Akinori Yamanaka | Eisuke Miyoshi | Akiyasu Yamamoto
Source: Materials Today Communications (article, 2021-12-18)
Field: Materials Science — Materials Chemistry

Efficient estimation of material parameters using DMC-BO: Application to phase-field simulation of solid-state sintering Phase-field (PF) simulations require data on physical properties and material parameters, which are largely unknown. Although data assimilation (DA) offers a way to estimate unknown material parameters and unobservable states through integration of simulation results and experimental data, conventional DA methods involve high computational costs and implementation difficulties. Therefore, in this study, we developed a new DA method: Data assimilation method Minimizing a four-dimensional Cost function using Bayesian optimization (DMC-BO). Using Bayesian optimization to minimize the data misfit between simulations and experiments leads to overcome the cost and implementation problems under conventional DA methods. To validate the accuracy and computational efficiency of the state and material parameter estimations obtained using DMC-BO, we applied the method to a PF model of highly nonlinear solid-state sintering, and we conducted numerical experiments called twin experiments. The twin experiments demonstrated that DMC-BO can yield highly accurate state estimation results and reasonably accurate material parameter estimation results, at less than half the computational cost of the conventional ensemble 4DVar DA method. Overall, the developed DMC-BO method is an advanced and powerful method whereby unobservable states and unknown material parameters can be obtained, which are essential for elucidating microstructural evolutions, with simplified PF model implementation and low computational costs. Unobservable ; Data assimilation ; Materials science ; Mathematical optimization ; Field (mathematics) ; Computer science ; Algorithm ; Mathematics ; Econometrics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgical Processes and Thermodynamics
Authors: Hannah A. Pearce | Yu Seon Kim | Emma Watson | Kiana Bahrami | Mollie M. Smoak | Emily Y. Jiang | Michael Elder | Tate Shannon | Antonios G. Mikos
Source: Regenerative Biomaterials (article, 2021-02-28)
Field: Materials Science — Biomaterials

Development of a modular, biocompatible thiolated gelatin microparticle platform for drug delivery and tissue engineering applications The field of biomaterials has advanced significantly in the past decade. With the growing need for high-throughput manufacturing and screening, the need for modular materials that enable streamlined fabrication and analysis of tissue engineering and drug delivery schema has emerged. Microparticles are a powerful platform that have demonstrated promise in enabling these technologies without the need to modify a bulk scaffold. This building block paradigm of using microparticles within larger scaffolds to control cell ratios, growth factors and drug release holds promise. Gelatin microparticles (GMPs) are a well-established platform for cell, drug and growth factor delivery. One of the challenges in using GMPs though is the limited ability to modify the gelatin post-fabrication. In the present work, we hypothesized that by thiolating gelatin before microparticle formation, a versatile platform would be created that preserves the cytocompatibility of gelatin, while enabling post-fabrication modification. The thiols were not found to significantly impact the physicochemical properties of the microparticles. Moreover, the thiolated GMPs were demonstrated to be a biocompatible and robust platform for mesenchymal stem cell attachment. Additionally, the thiolated particles were able to be covalently modified with a maleimide-bearing fluorescent dye and a peptide, demonstrating their promise as a modular platform for tissue engineering and drug delivery applications. Gelatin ; Microparticle ; Drug delivery ; Nanotechnology ; Biocompatible material ; Tissue engineering ; Scaffold ; Modular design ; Chemistry ; Materials science ; Biomedical engineering ; Computer science ; Engineering ; Chemical engineering Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Bone Tissue Engineering Materials
Authors: Qianqian Deng | Fang Wang | Christopher R. Gough | Xiao Hu
Source: International Journal of Biological Macromolecules (article, 2021-12-21)
Field: Materials Science — Biomaterials

Tunable microphase-regulated silk fibroin/poly (lactic acid) biocomposite materials generated from ionic liquids Thermogravimetric analysis ; Materials science ; Chemical engineering ; Polymer ; Fibroin ; Biocompatibility ; Contact angle ; Ionic liquid ; Fourier transform infrared spectroscopy ; Biocomposite ; Differential scanning calorimetry ; Polymer chemistry ; Composite number ; Organic chemistry ; Chemistry ; Composite material ; SILK Silk-based biomaterials and applications ; Polymer Surface Interaction Studies ; Electrospun Nanofibers in Biomedical Applications
Authors: Daniil A. Lukyanov | Anatoliy A. Vereshchagin | Anastasiya V. Soloviova | Olga V. Grigorova | Petr S. Vlasov | Oleg V. Levin
Source: ACS Applied Energy Materials (article, 2021-05-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sulfonated Polycatechol Immobilized in a Conductive Polymer for Enhanced Energy Storage Catechols are of great interest as cathode materials for energy storage due to the combination of high capacity and redox potential. However, pristine catechols possess poor electrical conductivity and dissolution stability. We propose a sulfonated polycatechol SPVQ with a high molecular mass, which can be used as an anionic redox-active dopant for the electrochemical deposition of poly(3,4-ethylenedioxythiophene) (PEDOT). Proposed polycatechol is designed to maximize the theoretical capacity as much as possible for the polymer bearing both catechol and sulfonate functionalities. The composite polymer shows an improved capacity due to the two-electron faradaic process of SPVQ compared to PEDOT:PSS (49 mA h g–1 vs 21 mA h g–1) and, being deposited on a carbon fiber, affords an areal capacitance of 264 mF cm–2 versus 87 mF cm–2 for PEDOT:PSS. Coulombic anchoring of SPVQ in the PEDOT matrix resulted in increased cycling stability of the material (70% capacity retention after 100 cycles and 35% after 1500 cycles). Scanning electron microscopy, operando spectroelectrochemical, and microgravimetric methods reveal a great impact of the polyanionic dopant structure on the morphology, ionic transport, and finally electrochemical performance of the composite material. The obtained results demonstrate the importance of fine tuning of the composition and morphology of the composite materials to ensure optimal interactions between the redox/anionic and conductive components. PEDOT:PSS ; Dopant ; Materials science ; Faraday efficiency ; Conductive polymer ; Chemical engineering ; Electrochemistry ; Composite number ; Redox ; Polymer ; Capacitance ; Ionic bonding ; Doping ; Electrode ; Chemistry ; Composite material ; Organic chemistry ; Ion ; Optoelectronics Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced battery technologies research
Authors: Szabolcs Muráth | Tamás Varga | Ákos Kukovecz | Zoltán Kónya | Pál Sipos | István Pálinkó | Gábor Varga
Source: Materials Today Chemistry (article, 2021-12-17)
Field: Materials Science — Materials Chemistry

Morphological aspects determine the catalytic activity of porous hydrocalumites: the role of the sacrificial templates Morphological modification of bulk layered double hydroxides (LDHs) into surface-engineered, porous materials enabled effective, base-catalyzed liquid phase Knoevenagel condensation in water. The increase in the number of the accessible basic sites on LDH engineering led to the enhancement of the reaction rate, whereas the significant changes in the relative strength of the basic sites were found to cause remarkable differences in the chemoselectivities. Thus, porous hydrocalumite (CaAl-LDH) catalysts allowed long-term and highly selective Knoevenagel condensation using reasonably mild reaction conditions. The advantages of heterogeneous nature and the recyclability of the hydrocalumites were also strengthened by advanced surface treatment. These key factors (basic sites, basic nature, and heterogeneity) can be fine-tuned by selecting the appropriate sacrificial template (cetyl trimethyl ammonium bromide, multiwalled carbon nanotubes, and Santa Barbara Amorphous-15), which regulates the morphology of the composites. Knoevenagel condensation ; Catalysis ; Ammonium bromide ; Porosity ; Materials science ; Layered double hydroxides ; Chemical engineering ; Template ; Specific surface area ; Base (topology) ; Aerogel ; Nanotechnology ; Composite material ; Chemistry ; Organic chemistry ; Pulmonary surfactant Layered Double Hydroxides Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Magnesium Oxide Properties and Applications
Authors: Haleemathul Zahadiya | R.P. Wijesundera | Champika V. Hettiarachchi | Ishanie Rangeeka Perera
Source: ChemistrySelect (article, 2021-01-19)
Field: Chemistry — Inorganic Chemistry

Effect of Benzene Derivatives as Guest Molecules on Semiconductor Properties of MOF‐199 Abstract A metal organic framework, MOF‐199, has been synthesized under solvothermal conditions. Powder X‐ray diffraction (PXRD) pattern, Fourier‐transform infrared spectra (FT‐IR) and scanning electron microscopic images (SEM) confirmed the formation of the expected MOF‐199 structure. The semiconductor properties of MOF‐199 were then fine‐tuned by introducing three benzene derivatives as guest molecules (aniline, m ‐aminobenzoic acid and p ‐benzoquinone). Modified MOF‐199 samples were characterized using PXRD and FT‐IR. Mott‐Schottky analysis and solid‐state UV‐visible spectroscopy were used to investigate the semiconductor properties of these materials. Once MOF was modified with benzene derivatives, slight changes in d spacing values of PXRD patterns and appearance of new peaks in FT‐IR spectra were observed. The Mott‐Schottky analysis of modified MOF‐199 demonstrated an enhancement in the carrier concentration up to 83 % and a negative potential shift of the flat band potential compared to pure MOF‐199, indicating a higher degree of band bending. According to the solid‐state UV‐visible spectra, doping with organic molecules reduced the bandgap in modified MOF‐199. Thus, this study evidently showcases the potential of fine‐tuning the semiconductor properties of a MOF according to the requirement that allows a single MOF to be utilized in a variety of applications with a simple modification. Powder diffraction ; Materials science ; Molecule ; Band gap ; Semiconductor ; Infrared spectroscopy ; Benzene ; Aniline ; Fourier transform infrared spectroscopy ; Doping ; Organic semiconductor ; Physical chemistry ; Analytical Chemistry (journal) ; Crystallography ; Chemistry ; Chemical engineering ; Organic chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; Machine Learning in Materials Science
Authors: Maria Laura Alfieri | Lucia Panzella | Orlando Crescenzi | Alessandra Napolitano | Marco d’Ischia
Source: European Journal of Organic Chemistry (article, 2021-05-03)
Field: Materials Science — Materials Chemistry

Nature‐Inspired Functional Chromophores from Biomimetic <i>o</i>‐Quinone Chemistry Abstract A concise highlight of the main types of chromophoric systems obtained in the authors’ and other laboratories through biomimetic chemistry or synthetic manipulation of nature‐inspired o ‐quinones is the primary focus of this Minireview. Following oxidative conversion of a variety of natural catechol substrates like DOPA, dopamine, 5‐ S ‐cysteinyldopa and caffeic acid, in the presence of suitable additives, a remarkable variety of chromophoric systems can be produced, which display specific optical and electronic properties, e. g . acidichromism, solvatochromism or strong emission upon excitation. Such properties can be tailored for specific applications through rational synthetic manipulations and/or fine‐tuning through non‐covalent and supramolecular interactions. Practical access routes to the reported o ‐quinone‐derived chromophoric systems are illustrated along with the main prospective applications. Chemistry ; Solvatochromism ; Chromophore ; Quinone ; Catechol ; Supramolecular chemistry ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry ; Molecule Photochromic and Fluorescence Chemistry ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Adi Horowitz | Gil Shaul | Michael S. Silverstein
Source: Polymer International (article, 2021-03-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

One‐pot emulsion templating for simultaneous hydrothermal carbonization and hydrogel synthesis: porous structures, nitrogen contents and activation Abstract Porous carbons are of interest for a wide range of advanced‐technology ‘green’ energy applications including fuel cells, hydrogen storage, supercapacitors and batteries. Functional groups, heteroatoms and a more accessible hierarchical porous structure would be advantageous for many of these applications. This paper describes the generation of carbonaceous monoliths with hierarchically porous structures and nitrogen functionalities by using a one‐pot, simultaneous combination of hydrogel synthesis and hydrothermal carbonization (HTC) that involves templating within high internal phase emulsions (HIPEs). A carbon monolith with a density of 0.058 g cm −3 , a highly interconnected, bimodal porous structure and an apparent specific surface area ( S BET ) of 101 m 2 g −1 was produced by carbonizing a HTC monolith based on 2‐hydroxyethyl methacrylate (HEMA) at 450 °C. S BET of 1540 m 2 g −1 was produced through subsequent chemical activation with ZnCl 2 at 700 °C, but the overall residual mass ( R m ) was only 9 wt%. Direct chemical activation of the HTC monolith, on the other hand, generated S BET of 1250 m 2 g −1 and an overall R m of 28 wt%, corresponding to a higher apparent surface area per mass of HTC monolith. Carbon monoliths with N/C ratios of 0.09 and 0.07 were achieved using nitrogen‐rich monomers (acrylamide and vinylimidazole, respectively) as compared to the HEMA‐based carbon monolith with an N/C ratio of 0.03. This work demonstrates that the hierarchically porous structures and the chemical structures of these highly porous monoliths can be fine‐tuned by modifying the HIPE composition and/or the processing conditions. © 2021 Society of Industrial Chemistry. Monolith ; Chemical engineering ; Carbonization ; Materials science ; Hydrothermal carbonization ; Porosity ; Emulsion ; BET theory ; Methacrylate ; Specific surface area ; Adsorption ; Chemistry ; Polymer ; Monomer ; Organic chemistry ; Catalysis ; Composite material ; Scanning electron microscope Supercapacitor Materials and Fabrication ; Pickering emulsions and particle stabilization ; Catalysis and Hydrodesulfurization Studies