jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: David Berardo | Julien de Wit | Benjamin V. Rackham
Source: arXiv (Cornell University) (preprint, 2023-07-10)
Field: Chemistry — Spectroscopy

Empirically Constraining the Spectra of Stellar Surface Features Using Time-Resolved Spectroscopy Transmission spectroscopy is currently the technique best suited to study a wide range of planetary atmospheres, leveraging the filtering of a star's light by a planet's atmosphere rather than its own emission. However, as both a planet and its star contribute to the information encoded in a transmission spectrum, an accurate accounting of the stellar contribution is pivotal to enabling robust atmospheric studies. As current stellar models lack the required fidelity for such accounting, we investigate here the capability of time-resolved spectroscopy to yield high-fidelity, empirical constraints on the emission spectra of stellar surface heterogeneities (i.e., spots and faculae). Using TRAPPIST-1 as a test case, we simulate time-resolved JWST/NIRISS spectra and demonstrate that with a blind approach incorporating no physical priors, it is possible to constrain the photospheric spectrum to less than 0.5% and the spectra of stellar heterogeneities to within 10%, a precision that enables photon-limited (rather than model-limited) science. Now confident that time-resolved spectroscopy can propel the field in an era of robust high-precision transmission spectroscopy, we introduce a list of areas for future exploration to harness its full potential, including wavelength dependency of limb darkening and hybrid priors from stellar models as a means to further break the degeneracy between the position, size, and spectra of heterogeneities. Spectroscopy ; Physics ; Spectral line ; Planet ; Astrophysics ; Computational physics ; Astronomy Spectroscopy and Laser Applications ; Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Anton V. Baranikov | Egor Khaidarov | Emmanuel Lassalle | Damien Eschimèse | Joel Yeo | N. Duane Loh | Ramón Paniagua‐Domínguez | Arseniy I. Kuznetsov
Source: arXiv (Cornell University) (preprint, 2023-05-26)
Field: Materials Science — Surfaces, Coatings and Films

Large field-of-view and multi-color imaging with GaP quadratic metalenses Metalenses, in order to compete with conventional bulk optics in commercial imaging systems, often require large field of view (FOV) and broadband operation simultaneously. However, strong chromatic and coma aberrations present in common metalens designs have so far limited their widespread use. Stacking of metalenses as one of the possible solutions increases the overall complexity of the optical system and hinders the main benefit of reduced thickness and light weight. To tackle both issues, here we propose a single-layer imaging system utilizing a recently developed class of metalenses providing large field of view. Using it, we demonstrate full-color imaging with a FOV of 100 degrees. This approach, empowered by computational imaging techniques, produce high quality images, both in terms of color reproduction and sharpness. Suitable for real-time unpolarized light operation with the standard color filters present in prevalent camera systems, our results might enable a pathway for consumer electronics applications of this emerging technology. Chromatic aberration ; Computer science ; Broadband ; Optics ; Field of view ; Coma (optics) ; Field (mathematics) ; Electronics ; Chromatic scale ; Computer vision ; Artificial intelligence ; Physics ; Telecommunications ; Engineering ; Electrical engineering ; Mathematics Optical Coatings and Gratings ; Advanced Optical Imaging Technologies ; Image Processing Techniques and Applications
Authors: Kuilong Song | Qing Ai | Yanming Guo | Ming Xie | Yong Shuai
Source: physica status solidi (RRL) - Rapid Research Letters (article, 2023-05-06)
Field: Materials Science — Materials Chemistry

Nonvolatile Tunable Wavelength‐Selective Emitter with Phase‐Changing Material Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> Designed by Bayesian Optimization Method The ability to tune the emission wavelength of infrared emitter while maintaining wavelength‐selectivity remains a challenge. By incorporating the nonvolatile phase‐changing material Ge 2 Sb 2 Te 5 (GST), a nonvolatile tunable wavelength‐selective emitter (gold (Au)‐GST‐Au structure) based on Fabry–Perot (FP) resonance theory is demonstrated. An algorithm based on Bayesian optimization (BO) and transfer matrix method (TMM) for optimal design is proposed. First, the influence of amorphous proportion on tunability is investigated. It is found that the peak emission wavelength shifts from 5.3 to 3.8 μm and peak emissivity increases from 0.75 to 0.98 with an increase of the amorphous proportion. Second, the influence of the thickness of the top and middle layer on the emission spectrum is studied. It is illustrated that the thickness of each layer has a significant impact on the emission spectrum. Finally, an objective function considering wavelength‐selectivity in atmospheric and nonatmospheric windows as well as tunability is proposed. The optimal structure can be realized within calculations for less than 0.027% of total candidate structures. When the weight w = 0, the optimal structural parameters are d Au = 0.0018 μm and d GST = 0.4318 μm; and the effect of the weight factor in objective function is also investigated. Wavelength ; Materials science ; Common emitter ; Amorphous solid ; Emissivity ; Phase (matter) ; Optoelectronics ; Optics ; Chemistry ; Physics Phase-change materials and chalcogenides ; Thermal Radiation and Cooling Technologies ; Nonlinear Optical Materials Studies
Authors: Nickolas Gantzler | Aryan Deshwal | Janardhan Rao Doppa | Cory M. Simon
Source: ChemRxiv (preprint, 2023-06-20)
Field: Materials Science — Materials Chemistry

Multi-fidelity Bayesian Optimization of Covalent Organic Frameworks for Xenon/Krypton Separations Our objective is to search a large candidate set of covalent organic frameworks (COFs) for the one with the largest equilibrium adsorptive selectivity for xenon (Xe) over krypton (Kr) at room temperature. To predict the Xe/Kr selectivity of a COF structure, we have access to two molecular simulation techniques: (1) a higher-fidelity, binary grand canonical Monte Carlo simulation and (2) a lower-fidelity Henry coefficient calculation that (a) approximates the adsorbed phase as dilute and, consequently, (b) incurs a smaller computational runtime than the higher-fidelity simulation. To efficiently search for the COF with the largest high-fidelity Xe/Kr selectivity, we employ a multi-fidelity Bayesian optimization (MFBO) approach. MFBO constitutes a sequential, automated feedback loop of (1) conduct a low- or high-fidelity molecular simulation of Xe/Kr adsorption in a COF, (2) use the simulation data gathered thus far to train a surrogate model that cheaply predicts, with quantified uncertainty, the low- and high-fidelity simulated Xe/Kr selectivity of COFs from their structural/chemical features, and then (3) plan the next simulation (i.e., choose the next COF and fidelity) in consideration of balancing exploration, exploitation, and cost. We find that MFBO acquires the optimal COF among the candidate set of 609 structures using only 38 low-fidelity and nine high-fidelity simulations, incurring only 2.5%, 5% on average, and 18% on average of the computational runtime of an exhaustive, random, and single-fidelity BO search, respectively. Krypton ; Fidelity ; Bayesian optimization ; Xenon ; Computer science ; Bayesian probability ; Molecular dynamics ; Algorithm ; Set (abstract data type) ; Monte Carlo method ; Statistical physics ; Chemistry ; Physics ; Computational chemistry ; Mathematics ; Artificial intelligence ; Statistics Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Yanyan Liang | Matous Mrovec | Yury Lysogorskiy | Miquel Vega‐Paredes | Christina Scheu | Ralf Drautz
Source: arXiv (Cornell University) (preprint, 2023-03-13)
Field: Materials Science — Materials Chemistry

Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion (ACE) from ab initio data. The main steps of the workflow are the generation of training data from accurate electronic structure calculations, an efficient fitting procedure supported by active learning and uncertainty indication, and a thorough validation. We apply the workflow to the simulation of binary Pt-Rh nanoparticles that are important for catalytic applications. We demonstrate that the Pt-Rh ACE is able to reproduce accurately a broad range of fundamental properties of the elemental metals as well as their compounds while retaining an outstanding computational efficiency. This enables a direct comparison of simulations to high resolution experiments. Nanoclusters ; Workflow ; Ab initio ; Cluster expansion ; Cluster (spacecraft) ; Computer science ; Materials science ; Stability (learning theory) ; Computational science ; Nanoparticle ; Nanotechnology ; Chemistry ; Thermodynamics ; Physics ; Machine learning ; Database Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Bashir Ahmad Sheikh | Basharat Ahmad Bhat | Humaira Zareen | Masood Ahmad Rizvi | Zahoor Ahmad | Mustfa Alkhanani | Abdullah Almilaibary | Suliman A. Alsagaby | Manzoor Ahmad Mir
Source: Preprints.org (preprint, 2023-03-29)
Field: Chemistry — Organic Chemistry

Antituberculosis Propensity of Synthetic Biscoumarin Derivatives: An In Silico and In Vitro Approach The concerning rise in emergence and prevalence of resistant strains to drugs of M. tuberculosis has ,the prompted researchers to look for new and effective treatments. With this motive, biscoumarins were identified as the lead molecules on a whole-cell-based screening of several less explored low molecular weight bioactive compounds against M. tuberculosis strains. Among the screened biscoumarins, the highest dock score derivatives were synthesized (a-h) using a programmable microwave synthesizer for better yields and reaction control. The synthesized derivatives were evaluated against H37Rv, H37Ra, M. smegmatis, an MDR surrogate model, and other bacterial strains for the structure-activity response. Assessment of the synthesized library against mycobacterial strains led to the identification of compounds (f and d) as lead anti-tuberculosis agents. Compounds (f and d) exhibited less toxicity against human cell lines. At the same time, it displayed enjoyable activity wherein MIC concentrations were observed to be 16- and 32 µg/mL against the susceptible H37Rv, and H37Ra strains of M. tuberculosis and MIC value of 128 µg/mL for M. smegmatis, respectively. For mechanistic insights and identification of drug binding targets, molecular docking and dynamic simulations were employed for a panel of 16 mycobacterial enzymes essential for mycobacterial growth and survival. These in silico studies revealed the DprE1 enzyme as a druggable target for the anti-tuberculosis activity of the selected biscoumarins derivatives. Further investigation is underway in our laboratory, leading to its development as an anti-tuberculosis drug (animal model studies). Tuberculosis ; In silico ; Druggability ; In vitro ; Enzyme ; Docking (animal) ; Chemistry ; Mycobacterium tuberculosis ; Pharmacology ; Computational biology ; Biology ; Biochemistry ; Medicine ; Veterinary medicine Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Tuberculosis Research and Epidemiology
Authors: Tongfei Wu | Ping Zhang
Source: Physical Chemistry Chemical Physics (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Structure and dynamics of dynamic covalent cross-linked PEOs and PEO/LiPF<sub>6</sub> electrolytes: a coarse-grained simulation study The incorporation of dynamic covalent bonds has been an attractive strategy to synthesize adaptive solid polymer electrolytes (SPEs). Here, we present molecular dynamics results concerning the relationship between ion transport and segmental dynamics for dynamic covalent cross-linked PEO-Li<sup>+</sup> SPEs. To dissolve LiPF<sub>6</sub> into PEO, a 1/<i>r</i><sup>4</sup>-form approximation of ion-dipole interactions is employed as the solvation potential. Its parameters are estimated with the assistance of the Bayesian optimization algorithm and validated by comparing the resulting behaviors of PEO/LiPF<sub>6</sub> with experimental observations. The dynamic associations of EO with Li<sup>+</sup> and PF<sub>6</sub><sup>-</sup> significantly reduce the segmental mobility of PEO, verifying the coupling of PEO segmental dynamics with ion transport. In order to reproduce the unique behaviors of associative covalent adaptive networks (CANs), the bond-exchange reaction is controlled by the collision probability and the user-defined activation energy (<i>E</i><sub>a</sub> ≥ 0) based on a hybrid of molecular dynamics and Monte Carlo methods. The dynamics of network topology, facilitated by the reshuffling of dynamic covalent bonds, is analyzed using graph theory. The network mesh size varies with time, which can be considered as one of the characteristics for associative CANs. The reshuffling of dynamic bonds releases the constraint from cross-linked structures, and enhances the long-range segmental mobility as well as the mobilities of Li<sup>+</sup> and PF<sub>6</sub><sup>-</sup>. By drawing comparisons with its conventionally cross-linked counterpart, the effect of dynamic-bond reshuffling on ion transport is studied for the dynamic covalent cross-linked PEO<sub>16</sub>-LiPF<sub>6</sub> electrolyte in terms of self-diffusivities, cation transference number, and ionic conductivity. Covalent bond ; Molecular dynamics ; Solvation ; Chemical physics ; Electrolyte ; Chemistry ; Ion ; Materials science ; Statistical physics ; Computational chemistry ; Physics ; Physical chemistry ; Organic chemistry Conducting polymers and applications ; Advanced Battery Materials and Technologies ; Polymer composites and self-healing
Authors: L. Luzzi | A. Magni | S. Billiet | M. Di Gennaro | Gregory Leinders | Leonardo Giuseppe Mariano | D. Pizzocri | Matteo Zanetti | G. Zullo
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Performance Analysis and Helium Behaviour of Am-Bearing Fuel Pins for Irradiation in the Myrrha Reactor Helium ; Bearing (navigation) ; Irradiation ; Nuclear engineering ; Materials science ; Nuclear physics ; Engineering ; Atomic physics ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear and radioactivity studies
Authors: Michael J. Bishop | Jon Vander Woude | Mike Bosscher
Source: Chemistry Teacher International (article, 2023-08-02)
Field: Chemistry — Physical and Theoretical Chemistry

A safe-at-home benzoin condensation from imitation almond extract Abstract COVID-19 remote learning forced instructors to scramble for meaningful organic laboratory experiences safe enough to perform at home. While resources are available for laboratory experiments at home, organic synthesis suffers from issues involving safety, availabilities of reagents, difficulties measuring reagents, and difficulties analyzing products. We report a new take on the classic benzoin condensation using safe and commonly available reagents, capable of being setup with commonly available kitchen materials, and displaying visible and distinctive product. This experiment is aimed at reinforcing concepts of carbonyl chemistry in the undergraduate organic chemistry laboratory. Reagent ; Imitation ; Benzoin ; Condensation ; Computer science ; Chemistry ; Process engineering ; Organic chemistry ; Engineering ; Psychology ; Meteorology ; Geography Various Chemistry Research Topics ; Innovative Teaching Methods ; Chemical Safety and Risk Management
Authors: Patrick Melix | Randall Q. Snurr
Source: ChemRxiv (preprint, 2023-05-05)
Field: Chemistry — Inorganic Chemistry

Single-Step Selective Oxidation of Methane by Iron-Oxo Species in the Metal-Organic Framework MFU-4l The direct and selective conversion of methane to methanol can be considered a holy grail for catalysis research. In this work, we study a metal-organic framework known as MFU-4l, modified by design to include highly reactive iron-oxo species for the catalytic C-H bond activation of methane. We investigate the oxidation of methane and the further potential oxidation of the product methanol using N₂O as an oxygen source and map the potential energy landscape of these reactions using density functional theory calculations. We show that the highest energy barrier encountered during the methane oxidation process is not the C-H bond breaking, but the activation of the iron center by N₂O. Furthermore, the potential energy landscape for the C-H bond activation exhibits a large, high-energy plateau region instead of a sharp transition state, thus differing from the traditional radical rebound mechanism. This insight offers interesting potential routes to enhance the catalytic activity of the catalyst, to hinder unwanted deactivation pathways, and to reduce the activity towards the over-oxidation of the product. Anaerobic oxidation of methane ; Catalysis ; Methane ; Chemistry ; Methanol ; Transition metal ; Catalytic oxidation ; Density functional theory ; Oxidation state ; Activation energy ; Redox ; Metal ; Photochemistry ; Inorganic chemistry ; Physical chemistry ; Computational chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Lanthanide and Transition Metal Complexes
Authors: Manoj Ravi
Source: Journal of Chemical Education (article, 2023-09-01)
Field: Chemistry — Physical and Theoretical Chemistry

Spectroscopic Methods for Pollution Analysis─Course Development and Delivery Using the Integrated Course Design Framework Amidst ongoing attempts to enhance green chemistry education in the chemical sciences curriculum, the teaching of analytical methods, such as spectroscopy, still largely lacks grounding in the principles of green chemistry. In an attempt to embed this context to spectroscopy education, this article describes the development, delivery, and evaluation of a course module designed to teach spectroscopic methods within the context of pollution analysis. Using the Integrated Course Design framework, a course section that intertwines fundamental spectroscopy knowledge with the application to pollution analysis was developed. Following the design and delivery of diverse teaching and learning activities, the analysis of student feedback revealed a high degree of satisfaction with the course. Some reservations around digital learning resources and group work activities present scope for improvement. This paper also describes the use of a multifold student assessment model developed on the basis of spaced repetition learning. Context (archaeology) ; Curriculum ; Course (navigation) ; Course evaluation ; Scope (computer science) ; Computer science ; Teaching method ; Curriculum development ; Higher education ; Mathematics education ; Chemistry ; Engineering ; Pedagogy ; Psychology Various Chemistry Research Topics ; Chemistry and Chemical Engineering ; Chemical Safety and Risk Management
Authors: Qing Peng | Xinjie Ma | Xiaoyu Yang | Xiaoze Yuan | Xiao‐Jia Chen
Source: Nanomaterials (article, 2023-12-28)
Field: Materials Science — Materials Chemistry

Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study Mg<sub>3</sub>Bi<sub>2-v</sub>Sb<sub>v</sub> (0 ≤ v ≤ 2) is a class of promising thermoelectric materials that have a high thermoelectric performance around room temperatures, whereas their thermoelectric properties under pressures and temperatures are still illusive. In this study, we examined the influence of pressure, temperature, and carrier concentration on the thermoelectric properties of Mg<sub>3</sub>Bi<sub>2-v</sub>Sb<sub>v</sub> using first-principle calculations accompanied with Boltzmann transport equations method. There is a decrease in the lattice thermal conductivity of Mg<sub>3</sub>Sb<sub>2</sub> (i.e., v = 2) with increasing pressure. For a general Mg<sub>3</sub>Bi<sub>2-v</sub>Sb<sub>v</sub> system, power factors are more effectively improved by n-type doping where electrons are the primary carriers over holes in n-type doping, and can be further enhanced by applied pressure. The figure of merit (<i>zT</i>) exhibits a positive correlation with temperature. A high <i>zT</i> value of 1.53 can be achieved by synergistically tuning the temperature, pressure, and carrier concentration in Mg<sub>3</sub>Sb<sub>2</sub>. This study offers valuable insights into the tailoring and optimization of the thermoelectric properties of Mg<sub>3</sub>Bi<sub>2-v</sub>Sb<sub>v</sub>. Thermoelectric effect ; Materials science ; Thermoelectric materials ; Boltzmann constant ; Doping ; Seebeck coefficient ; Thermal conductivity ; Condensed matter physics ; Boltzmann equation ; Figure of merit ; Thermodynamics ; Engineering physics ; Optoelectronics ; Composite material ; Physics Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Expansion and Ionic Conductivity
Authors: Jason Manassa | Jonathan Schwartz | Yi Jiang | Huihuo Zheng | Jeffrey A. Fessler | Zichao Wendy Di | Robert Hovden
Source: Microscopy and Microanalysis (article, 2023-07-22)
Field: Materials Science — Surfaces, Coatings and Films

Dose Requirements for Fused Multi-Modal Electron Tomography Journal Article Dose Requirements for Fused Multi-Modal Electron Tomography Get access Jason Manassa, Jason Manassa Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, United States Search for other works by this author on: Oxford Academic Google Scholar Jonathan Schwartz, Jonathan Schwartz Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, United States Search for other works by this author on: Oxford Academic Google Scholar Yi Jiang, Yi Jiang Advanced Photon Source Facility, Argonne National Laboratory, Lemont, IL, United States Search for other works by this author on: Oxford Academic Google Scholar Huihuo Zheng, Huihuo Zheng Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, IL, United States Search for other works by this author on: Oxford Academic Google Scholar Jeffrey A Fessler, Jeffrey A Fessler Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, MI, United States Search for other works by this author on: Oxford Academic Google Scholar Zichao Wendy Di, Zichao Wendy Di Mathematics and Computer Science Division, Argonne National Laboratory, Lemont, IL, United States Search for other works by this author on: Oxford Academic Google Scholar Robert Hovden Robert Hovden Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, United StatesApplied Physics Program, University of Michigan, Ann Arbor, MI, United States Corresponding author: hovden@umich.edu Search for other works by this author on: Oxford Academic Google Scholar Microscopy and Microanalysis, Volume 29, Issue Supplement_1, 1 August 2023, Pages 1968–1969, https://doi.org/10.1093/micmic/ozad067.1019 Published: 22 July 2023 Modal ; Tomography ; Materials science ; Electron ; Electron tomography ; Physics ; Optics ; Composite material ; Nuclear physics ; Scanning electron microscope Electron and X-Ray Spectroscopy Techniques ; Semiconductor materials and devices ; Advanced Electron Microscopy Techniques and Applications