jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yaoguang Zhai | Alessandro Caruso | Sicun Gao | Francesco Paesani
Source: The Journal of Chemical Physics (article, 2020-04-10)
Field: Materials Science — Materials Chemistry

Active learning of many-body configuration space: Application to the Cs+–water MB-nrg potential energy function as a case study The efficient selection of representative configurations that are used in high-level electronic structure calculations needed for the development of many-body molecular models poses a challenge to current data-driven approaches to molecular simulations. Here, we introduce an active learning (AL) framework for generating training sets corresponding to individual many-body contributions to the energy of an N-body system, which are required for the development of MB-nrg potential energy functions (PEFs). Our AL framework is based on uncertainty and error estimation and uses Gaussian process regression to identify the most relevant configurations that are needed for an accurate representation of the energy landscape of the molecular system under examination. Taking the Cs<sup>+</sup>-water system as a case study, we demonstrate that the application of our AL framework results in significantly smaller training sets than previously used in the development of the original MB-nrg PEF, without loss of accuracy. Considering the computational cost associated with high-level electronic structure calculations, our AL framework is particularly well-suited to the development of many-body PEFs, with chemical and spectroscopic accuracy, for molecular-level computer simulations from the gas to the condensed phase. Function (biology) ; Space (punctuation) ; Energy (signal processing) ; Physics ; Potential energy ; Atomic physics ; Computer science ; Quantum mechanics ; Biology Machine Learning in Materials Science ; Protein Structure and Dynamics ; Spectroscopy and Quantum Chemical Studies
Authors: Michael Green | Anh Thi Van Tran | Xiaobo Chen
Source: ACS Applied Electronic Materials (article, 2020-08-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Realizing Maximum Microwave Absorption of Poly(3,4-ethylenedioxythiophene) with a Data-Driven Method Large reflection loss (RL) and broad effective bandwidth (Δf10) are two of the most important parameters for microwave-absorbing materials (MAMs). In this article, we report that a strong and broad microwave absorption can be obtained with poly(3,4-ethylenedioxythiophene) (PEDOT), with record-setting values over previous studies. These record-setting values are derived using a data-driven method to optimize the response parameters. We demonstrate that RL values are achieved of −54.0 dB centering 8.3 GHz with 3.4 mm thick 30.0 wt % PEDOT film and −42.6 dB centering 17.0 GHz with 1.5 mm film for 40.0 wt % PEDOT; Δf10 values of 5.8 and 5.2 GHz are shown with a film thickness of 2.1 and 1.7 mm, respectively. PEDOT:PSS ; Microwave ; Reflection loss ; Materials science ; Poly(3,4-ethylenedioxythiophene) ; Absorption (acoustics) ; Bandwidth (computing) ; Optoelectronics ; Composite material ; Telecommunications ; Computer science ; Polymer Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Dielectric materials and actuators
Authors: Md. Sakib Hasan Khan | Md. Rafiqul Islam | Muhammad Shaffatul Islam | Ibrahim M. Mehedi | Md. Tanvir Hasan
Source: IEEE Access (article, 2020-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable Photocatalytic Properties of Planar GaN/GeC Hetero-Bilayer: Production of H₂ Fuel Novel GaN-based van der Walls (vdW) hetero-bilayer (HBL) is systemically studied through the first-principles density functional theory (DFT) framework to explore its optoelectronic property facilitated photocatalytic activity for hydrogen (H2) fuel production. The vdW concept of planar GaN with GeC monolayer, together making stacked hetero-bilayer, shows unique and tunable optoelectronic properties that fulfill all the photocatalysis attributes. The confirmation of chemical and dynamical stabilities is made with negative interlayer binding energy and non-negative frequency in phonon spectra, respectively. Among the dynamically stable hetero-bilayers, binding energy in HBL 2 (AB1) is the lowest and interlayer distance ~2.954Å is the smallest. The HBLs are sensitive to the stacking arrangements, where HBL 2 demonstrates type-I direct bandgap and HBL 6 (AB6) is Type-II direct bandgap. The intrinsic HBLs show superior carrier mobility as their effective masses are lower from their constituent monolayers. Also, the intrinsic absorption coefficient of the HBLs increase as high as ~10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-1</sup> , 10 times greater than conventional perovskite materials, which show outperforming optoelectronic conversion efficiency. Additionally, the HBLs are highly tunable in both bandgap and type due to biaxial strains and cross-plane electric fields. With biaxial strains, from compressive to tensile, both HBLs show monotonous bandgap lowering with a dominant direct-indirect bandgap splitting in HBL 2. Interestingly, for all the biaxial strains within the -6% to +6% range, both HBLs have sufficient kinetic overpotential for photocatalytic water splitting and an increase in visible peak by 3.5 (2) times in the HBL 6 (HBL 2). Electric fields also increase the photocatalytic water splitting performance with a net bandgap lowering and increasing the visible absorption peak by ~1.5 times compared with intrinsic HBLs. These promising properties that we have found in the planar GaN/GeC vdW hetero-bilayer are highly suggestive for the impending use of this material in photocatalytic water splitting technology to produce H2 fuel. Bilayer ; Photocatalysis ; Materials science ; Planar ; Optoelectronics ; Wide-bandgap semiconductor ; Chemical engineering ; Membrane ; Chemistry ; Computer science ; Catalysis Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; 2D Materials and Applications
Authors: Xueran Liu | Limin Zhuang | Yonghao Zhao
Source: Materials (article, 2020-11-16)
Field: Materials Science — Materials Chemistry

Microstructure and Mechanical Properties of Ultrafine-Grained Copper by Accumulative Roll Bonding and Subsequent Annealing Recently, the accumulative roll bonding (ARB) technique has made significant progress in the production of various ultrafine-grained (UFG) metals and alloys. In this work, a UFG copper sheet was produced by ARB and subsequent annealing at 300 °C for 60 min to optimize strength and ductility. It was found that homogeneous lamellar UFG materials with a thickness of 200-300 nm were formed after six ARB passes. The microhardness and tensile strength of as-ARBed Cu increased, while the ductility and strain hardening decreased with the cumulative deformation strain. The as-ARBed specimens fractured in a macroscopically brittle and microscopically ductile way. After annealing, discontinuous recrystallization occurred in the neighboring interface with high strain energy, which was prior to that in the matrix. The recrystallization rate was enhanced by increasing the cumulative strain. UFG Cu ARBed for six passes after annealing manifested a completely recrystallized microstructure with grain sizes approximately ranging from 5 to 10 μm. Annealing treatment reduced the microhardness and tensile strength but improved the ductility and strain hardening of UFG Cu. As-annealed UFG-Cu fractured in a ductile mode with dominant dimples and shear zones. Our work advances the industrial-scale production of UFG Cu by exploring a simple and low-cost fabrication technique. Microstructure ; Accumulative roll bonding ; Materials science ; Annealing (glass) ; Copper ; Metallurgy ; Composite material Microstructure and mechanical properties ; Aluminum Alloys Composites Properties ; Advanced materials and composites
Authors: F. Yan | Néstor Espinoza | Karan Molaverdikhani | Th. Henning | L. Mancini | M. Mallonn | Benjamin V. Rackham | Dániel Apai | Andrés Jordán | P. Mollière | G. Chen | L. Carone | A. Reiners
Source: Astronomy and Astrophysics (article, 2020-08-17)
Field: Chemistry — Spectroscopy

LBT transmission spectroscopy of HAT-P-12b The hot sub-Saturn-mass exoplanet HAT-P-12b is an ideal target for transmission spectroscopy because of its inflated radius. We observed one transit of the planet with the multi-object double spectrograph (MODS) on the Large Binocular Telescope (LBT) with the binocular mode and obtained an atmosphere transmission spectrum with a wavelength coverage of ~0.4–0.9 μ m. The spectrum is relatively flat and does not show any significant sodium or potassium absorption features. Our result is consistent with the revised Hubble Space Telescope (HST) transmission spectrum of a previous work, except that the HST result indicates a tentative detection of potassium. The potassium discrepancy could be the result of statistical fluctuation of the HST dataset. We fit the planetary transmission spectrum with an extensive grid of cloudy models and confirm the presence of high-altitude clouds in the planetary atmosphere. The fit was performed on the combined LBT and HST spectrum, which has an overall wavelength range of 0.4–1.6 μ m. The LBT/MODS spectrograph has unique advantages in transmission spectroscopy observations because it can cover a wide wavelength range with a single exposure and acquire two sets of independent spectra simultaneously. Spectroscopy ; Transmission (telecommunications) ; Physics ; Materials science ; Computer science ; Telecommunications ; Astronomy Spectroscopy and Laser Applications ; Advanced MRI Techniques and Applications ; Atomic and Subatomic Physics Research
Authors: Madis Harjo | Martin Järvekülg | Tarmo Tamm | Toribio F. Otero | Rudolf Kiefer
Source: PLoS ONE (article, 2020-05-11)
Field: Materials Science — Polymers and Plastics

Concept of an artificial muscle design on polypyrrole nanofiber scaffolds Here we present the synthesis and characterization of two new conducting materials having a high electro-chemo-mechanical activity for possible applications as artificial muscles or soft smart actuators in biomimetic structures. Glucose-gelatin nanofiber scaffolds (CFS) were coated with polypyrrole (PPy) first by chemical polymerization followed by electrochemical polymerization doped with dodecylbenzensulfonate (DBS-) forming CFS-PPy/DBS films, or with trifluoromethanesulfonate (CF3SO3-, TF) giving CFS-PPy/TF films. The composition, electronic and ionic conductivity of the materials were determined using different techniques. The electro-chemo-mechanical characterization of the films was carried out by cyclic voltammetry and square wave potential steps in bis(trifluoromethane)sulfonimide lithium solutions of propylene carbonate (LiTFSI-PC). Linear actuation of the CFS-PPy/DBS material exhibited 20% of strain variation with a stress of 0.14 MPa, rather similar to skeletal muscles. After 1000 cycles, the creeping effect was as low as 0,2% having a good long-term stability showing a strain variation per cycle of -1.8% (after 1000 cycles). Those material properties are excellent for future technological applications as artificial muscles, batteries, smart membranes, and so on. Polypyrrole ; Materials science ; Artificial muscle ; Nanofiber ; Cyclic voltammetry ; Propylene carbonate ; Polymerization ; Chemical engineering ; Dynamic mechanical analysis ; Conductive polymer ; Composite material ; Electrochemistry ; Electrode ; Polymer ; Chemistry ; Actuator Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Supercapacitor Materials and Fabrication
Authors: Daniel Pouliquen | Alice Boissard | Olivier Coqueret | Catherine Guette
Source: International Journal of Oncology (review, 2020-05-28)
Field: Chemistry — Spectroscopy

Biomarkers of tumor invasiveness in proteomics (Review) Over the past two decades, quantitative proteomics has emerged as an important tool for deciphering the complex molecular events involved in cancers. The number of references involving studies on the cancer metastatic process has doubled since 2010, while the last 5 years have seen the development of novel technologies combining deep proteome coverage capabilities with quantitative consistency and accuracy. To highlight key findings within this huge amount of information, the present review identified a list of tumor invasive biomarkers based on both the literature and data collected on a biocollection of experimental cell lines, tumor models of increasing invasiveness and tumor samples from patients with colorectal or breast cancer. Crossing these different data sources led to 76 proteins of interest out of 1,245 mentioned in the literature. Information on these proteins can potentially be translated into clinical prospects, since they represent potential targets for the development and evaluation of innovative therapies, alone or in combination. Herein, a systematical review of the biology of each of these proteins, including their specific subcellular/extracellular or multiple localizations is presented. Finally, as an important advantage of quantitative proteomics is the ability to provide data on all these molecules simultaneously in cell pellets, body fluids or paraffin‑embedded sections of tumors/invaded tissues, the significance of some of their interconnections is discussed. Proteomics ; Biology ; Proteome ; Computational biology ; Oncogene ; Cancer ; Quantitative proteomics ; Bioinformatics ; Proteogenomics ; Molecular medicine ; Cell cycle ; Transcriptome ; Gene expression ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; S100 Proteins and Annexins ; Peptidase Inhibition and Analysis
Authors: Stacy A. Love | Elizabeth Popov | Karleena Rybacki | Xiao Hu | David Salas‐de la Cruz
Source: International Journal of Biological Macromolecules (article, 2020-01-10)
Field: Materials Science — Biomaterials

Facile treatment to fine-tune cellulose crystals in cellulose-silk biocomposites through hydrogen peroxide Cellulose ; Crystallinity ; Biopolymer ; Chemical engineering ; Polysaccharide ; Hydrogen peroxide ; SILK ; Nanofiber ; Chemistry ; Ionic liquid ; Materials science ; Polymer chemistry ; Polymer ; Hydrogen bond ; Organic chemistry ; Nanotechnology ; Composite material ; Catalysis ; Molecule Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; Dyeing and Modifying Textile Fibers
Authors: Elfi Kraka | Wenli Zou | Yunwen Tao | Marek Freindorf
Source: Catalysts (article, 2020-06-19)
Field: Chemistry — Inorganic Chemistry

Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review The unified reaction valley approach (URVA) differs from mainstream mechanistic studies, as it describes a chemical reaction via the reaction path and the surrounding reaction valley on the potential energy surface from the van der Waals region to the transition state and far out into the exit channel, where the products are located. The key feature of URVA is the focus on the curving of the reaction path. Moving along the reaction path, any electronic structure change of the reacting molecules is registered by a change in their normal vibrational modes and their coupling with the path, which recovers the curvature of the reaction path. This leads to a unique curvature profile for each chemical reaction with curvature minima reflecting minimal change and curvature maxima, the location of important chemical events such as bond breaking/forming, charge polarization and transfer, rehybridization, etc. A unique decomposition of the path curvature into internal coordinate components provides comprehensive insights into the origins of the chemical changes taking place. After presenting the theoretical background of URVA, we discuss its application to four diverse catalytic processes: (i) the Rh catalyzed methanol carbonylation—the Monsanto process; (ii) the Sharpless epoxidation of allylic alcohols—transition to heterogenous catalysis; (iii) Au(I) assisted [3,3]-sigmatropic rearrangement of allyl acetate; and (iv) the Bacillus subtilis chorismate mutase catalyzed Claisen rearrangement—and show how URVA leads to a new protocol for fine-tuning of existing catalysts and the design of new efficient and eco-friendly catalysts. At the end of this article the pURVA software is introduced. The overall goal of this article is to introduce to the chemical community a new protocol for fine-tuning existing catalytic reactions while aiding in the design of modern and environmentally friendly catalysts. Chemistry ; Catalysis ; Allylic rearrangement ; Chemical physics ; Curvature ; Transition state ; Computational chemistry ; Chemical reaction ; Photochemistry ; Organic chemistry ; Geometry Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Analysis ; Chemical Synthesis and Reactions
Authors: Maiko Furubayashi | Andrea K. Wallace | Lina María González | Justin P. Jahnke | Brendan Hanrahan | Alexis Payne | Dimitra N. Stratis‐Cullum | Matthew Gray | Han Liu | Melissa K. Rhoads | Christopher A. Voigt
Source: Advanced Functional Materials (article, 2020-10-14)
Field: Materials Science — Biomaterials

Genetic Tuning of Iron Oxide Nanoparticle Size, Shape, and Surface Properties in <i>Magnetospirillum magneticum</i> Abstract Different applications require iron oxide nanoparticles (IONPs) of varying size, shape, crystallinity, and surfaces that can be controlled through the synthesis reaction conditions. Under ambient conditions, Magnetospirillum magneticum AMB‐1 builds uniform Fe 3 O 4 IONPs with shapes and crystal forms difficult to achieve with chemical synthesis. Genetic engineering can be used to change their properties, but there are few tools to fine‐tune expression over a wide range. To this end, ribosome binding sites, minimal constitutive promoters, and inducible systems (IPTG, aTc, and OC6) with large dynamic range are designed. These are used to control M. magneticum genes that affect IONP properties, including size ( mamC ), morphology ( mms6 ), chain length ( mamK ), and surface coating ( mamC fusions). These systems increase the fraction of IONPs that are less than 30 nm, produce rounded particles, and lead to the production of intracellular chains with 24 or more IONPs. In addition, the R5 peptide from diatoms is found to silica coat the surface of metal oxide nanoparticles (Fe, Ti, Ta, Hf) and can be genetically directed to the IONP surface. This work demonstrates the genetic control of IONP properties, but also highlights the robustness of the system, which complicates genetic engineering to produce radically different particles and structures. Materials science ; Nanoparticle ; Iron oxide nanoparticles ; Oxide ; Surface engineering ; Nanotechnology ; Particle size ; Chemical engineering Diatoms and Algae Research ; Geomagnetism and Paleomagnetism Studies ; Protist diversity and phylogeny
Authors: Martina Ferri | Stefanie Bäurer | Andrea Carotti | Marc Wolter | Belal Alshaar | Johannes Theiner | Tohru Ikegami | Caroline West | Michael Lämmerhofer
Source: Journal of Chromatography A (article, 2020-04-20)
Field: Chemistry — Spectroscopy

Fragment-based Design of Zwitterionic, Strong Cation- and Weak Anion-Exchange Type Mixed-mode Liquid Chromatography Ligands and their Chromatographic Exploration Chemistry ; Hydrophilic interaction chromatography ; Lipophilicity ; Chromatography ; Ionic liquid ; Quinuclidine ; Ion exchange ; Ionic bonding ; Selectivity ; Ion ; High-performance liquid chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications ; Protein purification and stability
Authors: Cheng Zhang | Zongrui Wang | Hua Li | Jianmei Lu | Qichun Zhang
Source: Organic Chemistry Frontiers (article, 2020-01-01)
Field: Materials Science — Polymers and Plastics

Recent progress in the usage of tetrabromo-substituted naphthalenetetracarboxylic dianhydride as a building block to construct organic semiconductors and their applications The recent synthetic strategies and significant applications of TBNDA and their derivatives as promising building blocks to construct π-expanded semiconductors have been carefully summarized in this review. Construct (python library) ; Block (permutation group theory) ; Chemistry ; Organic semiconductor ; Semiconductor ; Combinatorial chemistry ; Organic chemistry ; Computer science ; Electrical engineering ; Engineering ; Mathematics ; Programming language Conducting polymers and applications ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Iris Pontón | Andrea Martí del Rio | Marta Gómez Gómez | David Sánchez‐García
Source: Nanomaterials (review, 2020-12-09)
Field: Materials Science — Materials Chemistry

Preparation and Applications of Organo-Silica Hybrid Mesoporous Silica Nanoparticles for the Co-Delivery of Drugs and Nucleic Acids Combination therapies rely on the administration of more than one drug, with independent mechanisms of action, aiming to enhance the efficiency of the treatment. For an optimal performance, the implementation of such therapies requires the delivery of the correct combination of drugs to a specific cellular target. In this context, the use of nanoparticles (NP) as platforms for the co-delivery of multiple drugs is considered a highly promising strategy. In particular, mesoporous silica nanoparticles (MSN) have emerged as versatile building blocks to devise complex drug delivery systems (DDS). This review describes the design, synthesis, and application of MSNs to the delivery of multiple drugs including nucleic acids for combination therapies. Mesoporous silica ; Drug delivery ; Context (archaeology) ; Nanotechnology ; Nucleic acid ; Nanoparticle ; Site of action ; Drug ; Combinatorial chemistry ; Computer science ; Mesoporous material ; Chemistry ; Materials science ; Pharmacology ; Organic chemistry ; Medicine ; Biochemistry ; Catalysis ; Biology Mesoporous Materials and Catalysis ; Nanoparticle-Based Drug Delivery ; Dendrimers and Hyperbranched Polymers
Authors: Matthew G. Barr | Sylvain Chambon | Adam Fahy | Timothy W. Jones | Matthew A. Marcus | A. L. D. Kilcoyne | Paul C. Dastoor | Matthew J. Griffith | Natalie P. Holmes
Source: Materials Chemistry Frontiers (article, 2020-12-22)
Field: Chemistry — Organic Chemistry

Nanomorphology of eco-friendly colloidal inks, relating non-fullerene acceptor surface energy to structure formation This work unravels the intricate relationship between non-fullerene acceptor material surface energy and nanostructure formation in organic nanoparticle colloids. Fullerene ; Materials science ; Colloid ; Nanostructure ; Acceptor ; Nanoparticle ; Nanotechnology ; Chemical engineering ; Work (physics) ; Surface energy ; Organic chemistry ; Chemistry ; Composite material Fullerene Chemistry and Applications ; Organic Electronics and Photovoltaics ; Quantum Dots Synthesis And Properties