jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Masakiyo Mukai | Kazunori Nagao | Shigeru Yamaguchi | Hirohisa Ohmiya
Source: ChemRxiv (preprint, 2021-08-03)
Field: Materials Science — Materials Chemistry

Molecular Field Analysis Using Computational-Screening Data in Asymmetric N-Heterocyclic Carbene-Copper Catalysis toward Data-driven in silico Catalyst Optimization A molecular-field-based regression analysis using computational screening data for N-heterocyclic carbene (NHC)-Cu-catalyzed asymmetric carbonyl additions of a silylboronate to aldehydes is reported. A computational screening was performed to collect enantioselectivity data (ΔΔG‡: energy differences between the transitions states leading to each enantiomer) via transition-state (TS) calculations using density functional theory (DFT) methods. A molecular field analysis (MFA) was carried out using the obtained calculated ΔΔG‡ values and TS structures (30 samples in total). Important structural infor-mation for enantioselectivity extracted by the MFA was visualized on the TS structures, which provided insight into an asymmetric induction mechanism. Based on the obtained information, chiral NHC ligands were designed, which showed improved enantioselectivity in these carbonyl additions. Carbene ; Catalysis ; Chemistry ; Enantiomer ; Density functional theory ; Computational chemistry ; Enantioselective synthesis ; In silico ; Copper ; Combinatorial chemistry ; Organic chemistry Machine Learning in Materials Science ; Ammonia Synthesis and Nitrogen Reduction ; Asymmetric Hydrogenation and Catalysis
Authors: Miao Chen | Jiajia Li | Kaiqi Ma | Guoqin Jin | Xiangqiang Pan | Zhengbiao Zhang | Jian Zhu
Source: Angewandte Chemie (article, 2021-06-30)
Field: Chemistry — Organic Chemistry

Controlling Polymer Molecular Weight Distribution through a Latent Mediator Strategy with Temporal Programming Abstract Polymer molecular weight distribution (MWD) is a key parameter of polymers. Here we present a robust method for controlling polymer MWD in controlled cationic polymerizations. A latent mediator strategy was designed and combined with temporal programming to regenerate mediators at different times during polymerization. Both the breadths and shapes of MWD curves were tuned easily by adjusting an external light source. Bimodal, trimodal, and tetramodal distributions were obtained, and the breadths could be varied from 1.06 to 2.09. Polymers with different MWDs prepared by this method had good chain end fidelity, which was demonstrated with successful chain‐extension experiments. In addition, the introduction of temporal programming with a computer‐controlled single chip for the light source opened an avenue for the use of artificial intelligence in polymer synthesis. Polymer ; Cationic polymerization ; Polymerization ; Fidelity ; Biological system ; Molar mass distribution ; Materials science ; Computer science ; Chemical engineering ; Nanotechnology ; Polymer chemistry ; Composite material Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Julian Kimmig | Stefan Zechel | Ulrich S. Schubert
Source: Advanced Materials (article, 2021-02-01)
Field: Materials Science — Materials Chemistry

Digital Transformation: Digital Transformation in Materials Science: A Paradigm Change in Material's Development (Adv. Mater. 8/2021) In article number 2004940, Ulrich S. Schubert and co-workers highlight the ongoing digitalization and its influence on material research. Topics include artificial intelligence, design of experiments, data handling and storage, as well as autonomous material synthesis and characterization. Future challenges and possibilities are discussed in detail. Materials science ; Transformation (genetics) ; Characterization (materials science) ; Nanotechnology ; Digital transformation ; Systems engineering ; Engineering ethics ; Computer science ; Engineering ; World Wide Web Machine Learning in Materials Science
Authors: Gian F. Lorusso
Source: Metrology, Inspection, and Process Control for Semiconductor Manufacturing XXXV (article, 2021-02-19)
Field: Materials Science — Surfaces, Coatings and Films

The unavoidable renaissance of electron metrology in the age of high NA EUV Things are drastically changing in the field of metrology. The main reason for that is related to the daunting specification requirements for metrology imposed by high Numerical Aperture Extreme Ultraviolet Lithography (high NA EUVL). We observe a variety of new generation e-beam tools proliferating in imec unique ecosystem, from in-line Transmission Electron Microscope (TEM) to Voltage Contrast (VC) overlay tools, from Die To Database (D2DB) large area Scanning Electron Microscope (SEM) to high-voltage SEM, from Artificial Intelligence (AI)-based inspection tools to massive data acquisition e-beam system. We are facing a renaissance of e-beam metrology. In this paper, we are going to describe the challenges as well as the latest evolutionary developments of e-beam metrology in the semiconductor industry. Metrology ; Extreme ultraviolet lithography ; Optics ; Lithography ; Overlay ; Extreme ultraviolet ; Materials science ; Computer science ; Nanotechnology ; Optoelectronics ; Physics ; Laser Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Zhixiang Fan | Jiaxing He | Zhizhang Ni | Qunchao Fan | Jia Fu | Yonggen Xu | Huidong Li | Jie Ma | Feng Xie
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2021-08-17)
Field: Chemistry — Spectroscopy

A data- and model-driven strategy for the evaluation of the experimental transition lines: Theoretical prediction for the ground state of 12C16O HITRAN ; Einstein coefficients ; Line (geometry) ; Ground state ; Experimental data ; Computer science ; Spectral line ; Physics ; Computational physics ; Statistical physics ; Algorithm ; Atomic physics ; Mathematics ; Quantum mechanics ; Statistics Spectroscopy and Laser Applications ; Advanced Chemical Physics Studies ; Atmospheric Ozone and Climate
Authors: Xiang Zhang | Teng Zhou | Kai Sundmacher
Source:  (preprint, 2021-07-21)
Field: Chemistry — Inorganic Chemistry

Integrated MOF and P/VSA Process Design: Descriptor Optimization An integrated metal-organic framework (MOF) and pressure/vacuum swing adsorption (P/VSA) process design framework is presented for gas separation. It consists of two steps: descriptor optimization and MOF matching. In the first step, MOFs are represented as a large set of chemical and geometric descriptors from which the most influential ones are selected and treated as design variables. The valid design space is confined using a tailored classifier model and logic constraints. Based on collected adsorption isotherms of 471 different MOFs, data-driven isotherm models are developed. Combining the design space, isotherms, and process models, an integrated MOF and P/VSA process design problem is formulated. MOF descriptors and process operating conditions are optimized to maximize the process performance. The obtained optimal descriptors and isotherms can be used to guide the discovery of high-performance MOFs in a subsequent MOF matching step. This article addresses the first descriptor optimization step exemplified by propene/propane separation. Metal-organic framework ; Propane ; Adsorption ; Process (computing) ; Propene ; Matching (statistics) ; Computer science ; Process optimization ; Classifier (UML) ; Process engineering ; Artificial intelligence ; Mathematics ; Engineering ; Chemistry ; Chemical engineering Metal-Organic Frameworks: Synthesis and Applications ; Catalysis and Hydrodesulfurization Studies ; Thermal and Kinetic Analysis
Authors: Harris Farooq | David Ryckelynck | Samuel Forest | Georges Cailletaud | Aldo Marano
Source: Computational Mechanics (preprint, 2021-09-25)
Field: Materials Science — Materials Chemistry

A pruning algorithm preserving modeling capabilities for polycrystalline data Pruning ; Computer science ; Algorithm ; Lossy compression ; Finite element method ; Data compression ; Projection (relational algebra) ; Data modeling ; Data mining ; Artificial intelligence ; Engineering ; Structural engineering Enzyme Structure and Function ; Elasticity and Material Modeling ; Model Reduction and Neural Networks
Authors: E. Adrian Henle | Nickolas Gantzler | Praveen K. Thallapally | Xiaoli Z. Fern | Cory M. Simon
Source:  (preprint, 2021-10-06)
Field: Chemistry — Inorganic Chemistry

PoreMatMod.jl: Julia package for in silico post-synthetic modification of crystal structure models PoreMatMod.jl is a free, open-source, user-friendly, and documented Julia package for modifying crystal structure models of porous materials such as metal-organic frameworks (MOFs). PoreMatMod.jl functions as a find-and-replace algorithm on crystal structures by leveraging (i) Ullmann's algorithm to search for subgraphs of the crystal structure graph that are isomorphic to the graph of a query fragment and (ii) the orthogonal Procrustes algorithm to align a replacement fragment with a targeted substructure of the crystal structure for installation. The prominent application of PoreMatMod.jl is to generate libraries of hypothetical structures for virtual screenings via molecular simulations. For example, one can install functional groups on the linkers of a parent MOF, mimicking post-synthetic modification. Other applications of PoreMatMod.jl to modify crystal structure models include introducing defects and correcting artifacts of X-ray structure determination (adding missing hydrogen atoms, resolving disorder, and removing guest molecules). Crystal structure ; Substructure ; Computer science ; Molecule ; Crystal (programming language) ; Graph ; Algorithm ; Chemistry ; Theoretical computer science ; Crystallography ; Programming language ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Catalysis and Oxidation Reactions
Authors: H. Adrian | G. Samukonga | N. K. Mumba
Source: International Journal of the Physical Sciences (article, 2021-11-30)
Field: Materials Science — Materials Chemistry

High pressure phase stability, elastic anisotropy and electronic properties of BC2N Crystal lattice structure searching by Particle Swarm Optimization (PSO) and first-principles structural optimization have been used to explore polymorphs of BC2N, possessing sp3 hybridization, under a varying applied hydrostatic pressure. Two low Gibbs free energy structures were identified: one with a primitive orthorhombic structure and Space Group, Pmm2, and the other with a primitive tetragonal structure and Space Group, P m2. Dynamical and mechanical stabilities of the Pmm2, orthorhombic BC2N (o-BC2N) structure were established using its phonon dispersions and elastic constants. The bulk modulus of this predicted BC2N phase was 377.15 GPa, which indicates a super-hard compound. The material is brittle with a B/G ratio of 0.911 and a low degree of elastic anisotropy with a Universal Elastic Anisotropy Index of only 0.774%. Calculations of the electronic band structure demonstrated that the material is a direct band gap semiconductor with a band gap of 1.731 eV at zero applied pressure. The band gap increases monotonically with increased applied pressure and saturates to a value of about 1.756 eV above 1500 kbars; the hydrostatic pressure coefficients associated with this process were determined.&nbsp; Key words: High pressure phase stability, elastic anisotropy, ultra-hard material. Orthorhombic crystal system ; Hydrostatic pressure ; Tetragonal crystal system ; Band gap ; Anisotropy ; Bulk modulus ; Condensed matter physics ; Materials science ; Crystal structure prediction ; Direct and indirect band gaps ; Phonon ; Electronic band structure ; Lattice constant ; Crystal structure ; Crystallography ; Thermodynamics ; Chemistry ; Composite material ; Physics ; Quantum mechanics ; Diffraction Boron and Carbon Nanomaterials Research ; Advanced ceramic materials synthesis ; Diamond and Carbon-based Materials Research
Authors: Matej Žabka | Lavakumar Naviri | Ruth M. Gschwind
Source: Angewandte Chemie (article, 2021-09-29)
Field: Chemistry — Organic Chemistry

Noncovalent CH–π and π–π Interactions in Phosphoramidite Palladium(II) Complexes with Strong Conformational Preference Abstract The weak noncovalent interactions and flexibility of ligands play a key role in enantioselective metal‐catalyzed reactions. In transition metal complexes and their catalytic applications, the experimental assessment and the design of key interactions is as difficult as the prediction of the enantioselectivities, especially for flexible, privileged ligands such as chiral phosphoramidites. Therefore, the interligand interactions in cis‐Pd II L 2 Cl 2 phosphoramidite complexes were investigated by NMR spectroscopy and computations. We were able to induce a strong conformational preference by breaking the symmetry of the C 2 ‐symmetric side chain of one of the ligands, and shift the equilibrium between hetero‐ and homocomplexes towards heterocomplexes because of interligand interactions in the cis‐complexes. The modulation of aryl substituents was exploited, along with the solvent effect. The combined CH–π and π–π interactions reveal design patterns for binding and folding of chiral ligands and catalysts. Chemistry ; Phosphoramidite ; Non-covalent interactions ; Palladium ; Enantioselective synthesis ; Folding (DSP implementation) ; Stereochemistry ; Catalysis ; Aryl ; Combinatorial chemistry ; Hydrogen bond ; Molecule ; Organic chemistry Asymmetric Synthesis and Catalysis ; Crystallography and molecular interactions ; Asymmetric Hydrogenation and Catalysis
Authors: Cristian Ștefan Dumitriu | Alina Bărbulescu
Source: The Annals of “Dunarea de Jos” University of Galati Fascicle IX Metallurgy and Materials Science (article, 2021-09-15)
Field: Materials Science — Materials Chemistry

Copper Corrosion in Ultrasound Cavitation Field This article contains the results of the experiments concerning the mass loss of copper in seawater, in the cavitation presence. The cavitation is produced by ultrasound in an experimental setup designed for this purpose. The models of mass loss are provided and validated by statistical methods. Gravimetric indices are computed, to compare the mass loss in different cases. Differences are noticed in the mass-loss trend at different power of the ultrasound generator.&#x0D; Cavitation ; Copper ; Ultrasound ; Gravimetric analysis ; Corrosion ; Materials science ; Seawater ; Metallurgy ; Acoustics ; Chemistry ; Geology ; Physics Ultrasound and Cavitation Phenomena ; Underwater Acoustics Research ; Electrostatics and Colloid Interactions
Authors: Julia Subbotina | Vladimir Lobaskin
Source: ChemRxiv (preprint, 2021-11-16)
Field: Materials Science — Materials Chemistry

Multiscale modeling of bio-nano interactions of zero-valent silver nanoparticles. Understanding the specifics of interaction between protein and nanomaterial is crucial for designing efficient, safe, and selective nanoplatforms, such as biosensor or nanocarrier systems. Routing experimental screening for the most suitable complementary pair of biomolecule and nanomaterial used in such nanoplatforms might be a resource-intensive task. While a variety of computational tools is available for pre-screening libraries of small drug molecules interacting with proteins, options for high-throughput screening of protein libraries for binding affinities to new and existing nanomaterials are limited. In the current work, we present the results of a systematic computational study of protein interaction with zero-valent silver nanoparticles using a multiscale approach. A variety of blood plasma and dietary proteins, namely, bovine and human serum albumins, bovine and human hemoglobin, papain, bromelain, lysozyme, and bovine lactoferrin, were examined. Selected combinations of nanomaterial and proteins can serve as a starting model for developing noble metal-based nanocarriers and biosensors. The computed binding (adsorption) characteristics for selected proteins were validated by experimental data reported in the literature. An advanced in silico nano-QSAR/QSPR interfacial descriptor 〖log⁡P〗^NM was also introduced to characterize the relative hydrophobicity/hydrophilicity of the nanomaterial. Nanocarriers ; Nanomaterials ; In silico ; Biomolecule ; Nanotechnology ; Nanomedicine ; Biosensor ; Drug discovery ; Chemistry ; Quantitative structure–activity relationship ; Nanoparticle ; Computational biology ; Computer science ; Materials science ; Biochemistry ; Biology Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Keisuke Takahashi | Satoshi Maeda
Source: RSC Advances (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Mining hydroformylation in complex reaction network<i>via</i>graph theory Data science is introduced to identify the reactant, product, and reaction path in the chemical reaction network. Cobalt catalyzed hydroformylation is investigated where the reaction network is built <i>via</i> first principles calculations. The closeness centrality and high frequency node are found to be the reactant cobalt tetracarbonyl hydride. In addition, betweenness centrality uncovers three reaction paths which have the products of aldehyde, CH<sub>2</sub>O, and CO<sub>2</sub>, respectively. The energy profile determines that the reaction path leading to aldehyde is energetically favored; thus, the reaction path for cobalt catalyzed hydroformylation is identified without kinetics. Hence, the proposed approach can act as a first step towards understanding the complex chemical reaction network and towards further kinetic understanding of the chemical reaction. Hydroformylation ; Graph ; Graph theory ; Chemistry ; Computer science ; Computational chemistry ; Mathematics ; Theoretical computer science ; Organic chemistry ; Combinatorics ; Catalysis ; Rhodium Organometallic Complex Synthesis and Catalysis ; Protein Structure and Dynamics ; Geometric and Algebraic Topology
Authors: Konstantin Fackeldey | Jonas Röhm | Amir Niknejad | Surahit Chewle | Marcus Weber
Source: Journal of Mathematical Chemistry (article, 2021-01-23)
Field: Chemistry — Analytical Chemistry

Analyzing Raman spectral data without separabiliy assumption Abstract Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the time-resolved-Raman-sprectroscopy the vibration spectra of a chemical sample are recorded sequentially over a time interval, such that conclusions for intermediate products (transients) can be drawn within a chemical process. The observed data-matrix M from a Raman spectroscopy can be regarded as a matrix product of two unknown matrices W and H , where the first is representing the contribution of the spectra and the latter represents the chemical spectra. One approach for obtaining W and H is the non-negative matrix factorization. We propose a novel approach, which does not need the commonly used separability assumption. The performance of this approach is shown on a real world chemical example. Raman spectroscopy ; Spectral line ; Matrix (chemical analysis) ; Chemical species ; Vibration ; Sample (material) ; Analytical Chemistry (journal) ; Chemistry ; Product (mathematics) ; Matrix method ; Interval (graph theory) ; Mathematics ; Physics ; Optics ; Combinatorics ; Geometry ; Acoustics ; Quantum mechanics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Molecular spectroscopy and chirality
Authors: Damien Alloyeau | Kristian Mølhave | Niels de Jonge
Source: Microscopy and Microanalysis (article, 2021-11-01)
Field: Materials Science — Surfaces, Coatings and Films

Introduction to the Proceedings of CISCEM 2021 - the 5th Conference on <i>In-Situ</i> and Correlative Electron Microscopy International audience Correlative ; In situ ; Electron microscope ; Action (physics) ; Nanotechnology ; Computer science ; Chemistry ; Materials science ; Physics ; Optics ; Philosophy ; Organic chemistry ; Linguistics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Anodic Oxide Films and Nanostructures
Authors: Marc Behl | Maria Balk | Ulrich Mansfeld | Andreas Lendlein
Source: Macromolecular Materials and Engineering (article, 2021-02-02)
Field: Materials Science — Materials Chemistry

Phase Morphology of Multiblock Copolymers Differing in Sequence of Blocks Abstract The chemical nature, the number length of integrated building blocks, as well as their sequence structure impact the phase morphology of multiblock copolymers (MBC) consisting of two non‐miscible block types. It is hypothesized that a strictly alternating sequence should impact phase segregation. A library of well‐defined MBC obtained by coupling oligo(ε‐caprolactone) (OCL) of different molecular weights (2, 4, and 8 kDa) with oligotetrahydrofuran (OTHF, 2.9 kDa) via Steglich esterification results in strictly alternating (MBC alt ) or random (MBC ran ) MBC. The three different series has a weight average molecular weight ( M w ) of 65 000, 165 000, and 168 000 g mol −1 for MBC alt and 80 500, 100 000, and 147 600 g mol −1 for MBC ran . When the chain length of OCL building blocks is increased, the tendency for phase segregation is facilitated, which is attributed to the decrease in chain mobility within the MBC. Furthermore, it is found that the phase segregation disturbs the crystallization by causing heterogeneities in the semi‐crystalline alignment, which is attributed to an increase of the disorder of the OCL semi‐crystalline alignment. Copolymer ; Phase (matter) ; Crystallization ; Materials science ; Morphology (biology) ; Sequence (biology) ; Block (permutation group theory) ; Crystallography ; Polymer chemistry ; Chemical engineering ; Polymer ; Chemistry ; Composite material ; Organic chemistry ; Mathematics ; Biochemistry ; Combinatorics ; Biology Block Copolymer Self-Assembly ; Polymer crystallization and properties ; Advanced Polymer Synthesis and Characterization
Authors: Elizabeth Sackett | M.R. Bache
Source: Metals (article, 2021-09-15)
Field: Materials Science — Materials Chemistry

Novel Experimentation for the Validation of Mechanistic Models to Describe Cold Dwell Sensitivity in Titanium Alloys Previous mechanistic models, proposed to explain the process of damage accumulation and stress redistribution between strong and weak regions inherent within the microstructure of α/β and near α titanium alloys, are validated through a matrix of experiments employing a non-standard variant of the alloy Ti 685. The grain size of the model material was deliberately processed to offer grains up to 20 mm in diameter, to facilitate constitutive measurements within individual grains. A range of experiments were performed under static and cyclic loading, with the fatigue cycle conducted under either strain or load control. Data will be reported to demonstrate significant variations in elastic and plastic properties between grains and emphasise the role of time dependent strain accumulation. Implications for the “dwell sensitive fatigue” or “cold creep” response of conventional titanium alloys will be discussed. Materials science ; Titanium alloy ; Microstructure ; Dwell time ; Creep ; Titanium ; Grain size ; Redistribution (election) ; Metallurgy ; Alloy ; Stress (linguistics) ; Composite material Titanium Alloys Microstructure and Properties ; Fatigue and fracture mechanics ; High Temperature Alloys and Creep