jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Peter Dykeman-Bermingham | Matthew P. Bogen | Savannah F. Grizzard | Abigail Knight
Source: ChemRxiv (preprint, 2023-11-09)
Field: Materials Science — Biomaterials

Uniting Sequence, Structure, and Function in Amphiphilic Di(phenylalanine)-Based Copolymers for Rare Earth Element Sequestration Sequence, structure, and function are inherently intertwined. While well-established relationships exist in proteins, they are more challenging to define for synthetic polymer nanoparticles due to their molecular weight, sequence, and conformational dispersities. To explore the impact of sequence on nanoparticle structure and function, we synthesized a set of sixteen compositionally identical, yet sequence distinct, block copolymers comprising dimethyl acrylamide and a bioinspired, structure-driving di(phenylalanine) acrylamide (FF) monomer. Systematic analysis of global (tertiary- and qua-ternary-like) structure in this amphiphilic copolymer series revealed the effect of multiple sequence descriptors. The number of blocks, the hydropathy of terminal blocks, and the patchiness (density) of FF within a block impacted both chain collapse and the distribution of single- and multi-chain assemblies. Further, both the conformational freedom of chain segments and local-scale, β-sheet-like inter-actions were sensitive to the patchiness of FF. To connect sequence, structure, and a target function, we evaluated an additional series of nine sequence-controlled copolymers as sequestrants for rare earth elements (REEs) by incorporating a functional acrylic acid monomer into polymer scaffolds, guided by the original series. We identified key sequence variables that influence the binding affinity, capacity, and selectivity of polymers for REEs. Collectively, these results highlight the potential of sequence control to tune the hierarchical structures and ultimately dictate the functionality polymeric materials, without altering composition. Copolymer ; Sequence (biology) ; Amphiphile ; Polymer ; Monomer ; Function (biology) ; Materials science ; Peptide sequence ; Chemistry ; Organic chemistry ; Biochemistry ; Biology ; Evolutionary biology biodegradable polymer synthesis and properties
Authors: Dan Yin | Li Mi | Ping Xiang
Source: Medicine (review, 2023-04-14)
Field: Materials Science — Materials Chemistry

Mapping research performance and hotspots on nanoparticles in cardiovascular diseases Nanoparticles have broad prospects and profound academic significance in cardiovascular diseases. This study aimed to comprehensively summarize the global scientific achievements of nanoparticles in cardiovascular diseases research. Articles on the application of nanoparticles in cardiovascular diseases published from 2002 to 2021 were retrieved from the science citation index expanded of the Web of Science Core Collection, and knowledge maps were generated by Cite Space, VOS viewer, and Hist Cite for further bibliometric analysis. A total of 4321 records were retrieved, and only reviews and articles were retained with a total of 4258 studies. The number of publications on nanoparticles in the cardiovascular field has steadily increased from 2002 to 2021. China and the US contribute the most to this field, producing nearly all the most influential authors and institutions in the top 10 list. The Chinese Academy of Medical Sciences and Harvard University have obtained many high-quality research results. Targeted drug delivery via nanoparticles, myocardial infarction and atherosclerosis are research hotspots. This is the first time to analyze the application of nanoparticles in the cardiovascular field by using multiple bibliometric software. This study provides evidence for researchers to understand the hotspots and directions in this area. Medicine ; Web of science ; Bibliometrics ; Science Citation Index ; Citation ; Data science ; Library science ; Internal medicine ; Computer science ; Meta-analysis Nanoparticles: synthesis and applications
Authors: Stefanos Giaremis | Joseph Kioseoglou | Eleni Chatzikyriakou
Source: arXiv (Cornell University) (preprint, 2023-02-20)
Field: Materials Science — Materials Chemistry

Density functional description of long-range electron Coulomb interactions in bulk SnS A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local density approximation can best describe layered materials, a semilocal pseudopotential with a functional having a gradient dependence better described lattice vectors and `tetragonicity' of the lattice. We classify the pseudopotentials based on this value and show that the participation ratio of maximally localized Wannier functions follows the theory which states that more distorted structures have higher anti-bonding hybridization as stabilizing factor. In order to classify pseudopotentials, the local and nonlocal potential contributions to the dynamical Born effective charges are taken for each pseudopotential. Finally, a strategy is proposed for learning exchange-correlation functionals based on the distinction between short and long range parts of the Kohn-Sham potential. Pseudopotential ; Wannier function ; Coulomb ; Density functional theory ; Local-density approximation ; Lattice (music) ; Physics ; Condensed matter physics ; Range (aeronautics) ; Hybrid functional ; Electron ; Quantum mechanics ; Statistical physics ; Materials science Solid-state spectroscopy and crystallography ; Spectroscopy and Quantum Chemical Studies ; Advanced Thermoelectric Materials and Devices
Authors: Rui-Juan Xiong | Yunxiao Ren | Yongfeng Cui | Shu-Feng Cai | Wanli He | Xiaotao Yuan
Source: Molecules (article, 2023-02-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Throughput Preparation and High-Throughput Detection of Polymer-Dispersed Liquid Crystals Based on Ink-Jet Printing and Grayscale Value Analysis In this paper, based on high-throughput technology, polymer dispersed liquid crystals (PDLC) composed of pentaerythritol tetra (2-mercaptoacetic acid) (PETMP), trimethylolpropane triacrylate (TMPTA), and polyethylene glycol diacrylate (PEGD 600) were investigated in detail. A total of 125 PDLC samples with different ratios were quickly prepared using ink-jet printing. Based on the method of machine vision to identify the grayscale level of samples, as far as we know, it is the first time to realize high-throughput detection of the electro-optical performance of PDLC samples, which can quickly screen out the lowest saturation voltage of batch samples. Additionally, we compared the electro-optical test results of manual and high-throughput preparation PDLC samples and discovered that they had very similar electro-optical characteristics and morphologies. This demonstrated the viability of PDLC sample high-throughput preparation and detection, as well as promising application prospects, and significantly increased the efficiency of PDLC sample preparation and detection. The results of this study will contribute to the research and application of PDLC composites in the future. Materials science ; Throughput ; Pentaerythritol ; Polyethylene glycol ; Polymer ; Grayscale ; Liquid crystal ; Inkwell ; TMPTA ; Polyvinyl alcohol ; Nanotechnology ; Optoelectronics ; Chemical engineering ; Optics ; Computer science ; Composite material ; Copolymer Liquid Crystal Research Advancements ; Analytical Chemistry and Chromatography ; Surfactants and Colloidal Systems
Authors: Linus Pithan | Vladimir Starostin | David Mareček | Lukas Petersdorf | Constantin Völter | Valentin Munteanu | Maciej Jankowski | Oleg Konovalov | Alexander Gerlach | Alexander Hinderhofer | Bridget M. Murphy | Stefan Kowarik | Frank Schreiber
Source: arXiv (Cornell University) (preprint, 2023-06-20)
Field: Materials Science — Materials Chemistry

Closing the loop: Autonomous experiments enabled by machine-learning-based online data analysis in synchrotron beamline environments Recently, there has been significant interest in applying machine learning (ML) techniques to X-ray scattering experiments, which proves to be a valuable tool for enhancing research that involves large or rapidly generated datasets. ML allows for the automated interpretation of experimental results, particularly those obtained from synchrotron or neutron facilities. The speed at which ML models can process data presents an important opportunity to establish a closed-loop feedback system, enabling real-time decision-making based on online data analysis. In this study, we describe the incorporation of ML into a closed-loop workflow for X-ray reflectometry (XRR), using the growth of organic thin films as an example. Our focus lies on the beamline integration of ML-based online data analysis and closed-loop feedback. We present solutions that provide an elementary data analysis in real time during the experiment without introducing the additional software dependencies in the beamline control software environment. Our data demonstrates the accuracy and robustness of ML methods for analyzing XRR curves and Bragg reflections and its autonomous control over a vacuum deposition setup. Beamline ; Computer science ; Software ; Robustness (evolution) ; X-ray reflectivity ; Workflow ; Optics ; Physics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques
Authors: Frederic Felsen | Christian Künkel | Karsten Reuter | Christoph Scheurer
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Adaptive Designs for the Exploration of Reaction Kinetic Phase Transitions Kinetic energy ; Phase (matter) ; Computer science ; Statistical physics ; Physics ; Classical mechanics ; Quantum mechanics Crystallization and Solubility Studies
Authors: Kenji Yamaguchi | Takuya Ishigaki | Yuki Inoue | Shuhei Arisawa | Hirotaka Matsunoshita | Yuki Ito | Hiroyuki Mori | Kenichiro Suehiro | Kazunari Maki | Kenji Nagata | Masahiko Demura
Source: Science and Technology of Advanced Materials Methods (article, 2023-09-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Comprehensive elemental screening of solid-solution copper alloys Significantly improving the balance between the mechanical strength and electrical conductivity of solid-solution copper alloys is considered difficult. In this study, a comprehensive elemental screening framework is proposed to predict the solid-solution strengthening and electrical resistivity of copper alloys. Electrical resistivities are predicted by first-principles calculations, and a high degree of accuracy is obtained. Two models are considered to predict the solid-solution strengthening. One of them uses the generalized critical resolved shear stress formula and provides a reasonable accuracy for a testing set of our experimental data. The other model (using the first model as a feature with elemental features) has a high prediction performance for the testing set. Combining the predicted electrical resistivity and solid-solution strengthening, we establish a figure-of-merit formula for the comprehensive elemental screening. The formula provides reasonable results using the two models. The models predicted the known Cu – Ag (Cd, In, Mg) as high-performance copper alloys. All solute elements, H to Rn, including hypothetical copper alloys are ranked, and the less studied Cu – Au, –Hg, and – Tl are predicted to be high-performance structures. From economic, environmental, and healthcare perspectives, Cu – Mg is an appropriate choice according to the results. Copper ; Electrical resistivity and conductivity ; Solid solution ; Materials science ; Thermodynamics ; Figure of merit ; Metallurgy ; Physics Copper Interconnects and Reliability ; Corrosion Behavior and Inhibition ; Microstructure and mechanical properties
Authors: Baolong Chen | Sha Jing | Xiao‐Qing Zhu
Source: Molecules (article, 2023-03-22)
Field: Chemistry — Organic Chemistry

Thermodynamics Evaluation of Selective Hydride Reduction for α,β-Unsaturated Carbonyl Compounds The selective reduction of α,β-unsaturated carbonyl compounds is one of the core reactions and also a difficult task for organic synthesis. We have been attempting to study the thermodynamic data of these compounds to create a theoretical basis for organic synthesis and computational chemistry. By electrochemical measurement method and titration calorimetry, in acetonitrile at 298 K, the hydride affinity of two types of unsaturated bonds in α,β-unsaturated carbonyl compounds, their single-electron reduction potential, and the single-electron reduction potential of the corresponding radical intermediate are determined. Their hydrogen atom affinity, along with the hydrogen atom affinity and proton affinity of the corresponding radical anion, is also derived separately based on thermodynamic cycles. The above data are used to establish the corresponding "Molecule ID Card" (Molecule identity card) and analyze the reduction mechanism of unsaturated carbonyl compounds. Primarily, the mixture of any carbonyl hydride ions and Ac-tempo<sup>+</sup> will stimulate hydride transfer process and create corresponding α,β-unsaturated carbonyl compounds and Ac-tempoH from a thermodynamic point of view. Chemistry ; Hydride ; Hydrogen atom ; Molecule ; Electron affinity (data page) ; Proton affinity ; Hydrogen ; Computational chemistry ; Photochemistry ; Inorganic chemistry ; Ion ; Organic chemistry ; Protonation ; Alkyl Chemical Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Gemma K. Gransbury | Sophie C. Corner | Jon G. C. Kragskow | Peter Evans | Hing Yeung | William J. A. Blackmore | George F. S. Whitehead | Íñigo J. Vitórica‐Yrezábal | Nicholas F. Chilton | David P. Mills
Source: ChemRxiv (preprint, 2023-02-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

AtomAccess: A predictive tool for molecular design and its application to the targeted synthesis of dysprosium single-molecule magnets Isolated dysprosocenium cations, [Dy(CpR)2]+ (CpR = substituted cyclopentadienyl), have recently been shown to exhibit superior single-molecule magnet (SMM) properties over closely related complexes with equatorially-bound ligands. However, gauging the crossover point at which the CpR substituents are large enough to prevent equatorial ligand binding, but small enough to approach the metal closely and generate strong crystal field splitting, has required laborious synthetic optimization. We therefore created the computer program, AtomAccess, to predict the accessibility of a metal binding site and its ability to accommodate additional ligands. Here we apply AtomAccess to rapidly screen a series of derivatized dysprosium metallocene fragments of varying steric bulk in silico, allowing us to identify the crossover point for equatorial coordination in [Dy(CpR)2]+ cations, and hence predict a cation that is at the cusp of stability without equatorial interactions, viz. [Dy(Cpttt)(Cp*)]+ (Cpttt = C5H2tBu3-1,2,4, Cp* = C5Me5). Upon synthesizing this cation we found it crystallizes as either a contact ion-pair, [Dy(Cpttt)(Cp*){Al[OC(CF3)3]4-k-F}], or separated ion-pair polymorph, [Dy(Cpttt)(Cp*)][Al{OC(CF3)3}4]C6H6. These complexes, together with their precursors and yttrium analogs, have been characterized by NMR and ATR-IR spectroscopy, elemental analysis, powder and single crystal X-ray diffraction, SQUID magnetometry and ab initio calculations. We find that the contact ion-pair shows inferior SMM properties to the separated ion-pair, as expected, due to faster Raman and quantum tunneling of magnetization relaxation processes. The experimental verification of the predicted crossover point for equatorial coordination in this work indicates that programs like AtomAccess have significant potential to boost efficiency in exploratory synthetic chemistry. Dysprosium ; Crystallography ; Single-molecule magnet ; Chemistry ; Magnetization ; Lanthanide ; Endohedral fullerene ; Cyclopentadienyl complex ; Molecule ; Ab initio ; Single crystal ; Ion ; Inorganic chemistry ; Physics ; Magnetic field Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Chen Ma | C. Alexander Schrage | Juliana Gretz | Linda Sistemich | Lena Schnitzler | Han Li | Benjamin S. Flavel | Sebastian Kruss
Source: ChemRxiv (preprint, 2023-03-16)
Field: Materials Science — Materials Chemistry

Stochastic formation of quantum defects in carbon nanotubes Small perturbations in the structure of materials significantly affect their properties. One example are single wall carbon nanotubes (SWCNTs), which exhibit chirality-dependent near infrared (NIR) fluorescence. They can be modified with quantum defects through the reaction with diazonium salts and the number or distribution of these defects determine their photophysics. However, the presence of multiple chiralities in typical SWCNT samples complicates the identifica-tion of defect-related emission features. Here, we show that quantum defects do not affect aqueous two-phase extraction (ATPE) of different SWCNT chiralities into different phases, which pinpoints to low numbers of defects. For bulk samples the bandgap emission (E11) of monochiral (6,5)-SWCNTs decreases and the defect related emission feature (E11*) increas-es with diazonium salt concentration and represents a proxy for the defect number. The high purity of monochiral sam-ples from ATPE allows us to image NIR fluorescence contributions (E11 = 986 nm, and E11* = 1140 nm) on the single SWCNT level. Interestingly, we observe a stochastic (Poisson) distribution of quantum defects. SWCNTs have most-likely 1 to 3 defects (for low to high (bulk) quantum defect densities). Additionally, we verify this number by following single reaction events that appear as discrete steps in the temporal fluorescence traces. We thereby count single reactions via NIR imaging and demonstrate that stochasticity plays a crucial role for the optical properties of SWCNTs. These results show that there can be a large discrepancy between ensemble and single particle experiments/properties of nanomateri-als. Carbon nanotube ; Materials science ; Fluorescence ; Quantum ; Chemical physics ; Band gap ; Nanotechnology ; Chemistry ; Optoelectronics ; Optics ; Physics ; Quantum mechanics Carbon Nanotubes in Composites ; Nanopore and Nanochannel Transport Studies ; Quantum Dots Synthesis And Properties
Authors: Gong Chen | Théo Jaffrelot Inizan | Thomas Plé | Louis Lagardère | Jean‐Philip Piquemal | Yvon Maday
Source: ChemRxiv (preprint, 2023-12-21)
Field: Materials Science — Materials Chemistry

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach Force Fields (FFs) are an established tool for simulating large and complex molecular systems. However, parametrizing FFs is a challenging and time-consuming task that relies on empirical heuristics, experimental data, and computational data. Recent efforts aim to automate the assignment of FF parameters using pre-existing databases and on-the-fly ab-initio data. In this study, we propose a Graph-Based Force Fields (GB-FFs) model to directly derive parameters for the Generalized Amber Force Field (GAFF) from chemical environments and research into the influence of functional forms. Our end-to-end parameterization approach eliminates the need for expert-defined procedures and enhances the accuracy and transferability of GAFF across a broader range of molecular complexes. The GB-FFs model, which is only grounded on ab initio data, is implemented in the highly parallel Tinker-HP GPU package. Simulation results are compared to the original GAFF parameterization and validated on various experimentally and computationally derived properties, including free energies. Heuristics ; Computer science ; Force field (fiction) ; Transferability ; Ab initio ; Graph ; Experimental data ; Field (mathematics) ; Algorithm ; Computational science ; Theoretical computer science ; Artificial intelligence ; Machine learning ; Mathematics ; Chemistry Machine Learning in Materials Science ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Junkai Li | Donghan Jia | Guoliang Niu | Peiyang Mu | Huiyang Gou
Source: Crystals (article, 2023-08-02)
Field: Materials Science — Materials Chemistry

Room-Temperature Synthesis of Tubular Hexagonal Boron Nitride under Pressure Hexagonal boron nitride (h-BN) exhibits interesting optical and mechanical properties, including chemical and thermal stability. Extensive techniques have been applied for the realization of h-BN at high temperatures. Here, we propose a room-temperature preparation of h-BN at high pressure through the compression of ammonium azide and boron powder. The structure and morphology of the obtained h-BN are found to possess tubular-like features, and the selected-area electron diffraction and electron energy-loss spectroscopy support the formation of h-BN. Remarkably, h-BN grows gradually from the surface of boron particles to form a core–shell structure. This tubular morphology of h-BN with a size of 70 nanometers in length and 27 nanometers in width differs from the conventional lamellar h-BN generated with temperature assistance. Our results demonstrate a method for the room-temperature synthesis of tubular h-BN, which shows great promise for the preparation of other nitrides at high pressure and room temperature. Materials science ; Lamellar structure ; Boron nitride ; Nanometre ; Boron ; Thermal stability ; Chemical engineering ; Electron diffraction ; Morphology (biology) ; Nanotechnology ; Crystallography ; Diffraction ; Composite material ; Chemistry ; Optics ; Organic chemistry Graphene research and applications ; Boron and Carbon Nanomaterials Research ; Diamond and Carbon-based Materials Research
Authors: Latif Ullah Khan | Zahid U. Khan | Muhammad Umar
Source: The Nucleus (article, 2023-06-12)
Field: Materials Science — Materials Chemistry

Insight into the Local Atomic Structure Order and Luminescence of Rare Earths The rare earth (III) complexes are remarkable photoemitters in visible to near-infrared spectral region, manifesting wide photonic applications in organic light-emitting diodes (OLEDs), telecommunications, optical lasers, display devices, optical quantum memories and medical diagnostics. In order to get detailed insight into the photo-physical characteristics of the luminescent rare earth complexes, it is very important to probe the local chemical environment/electronic structure of the trivalent rare earth ion sites. The X-ray absorption fine structure spectroscopy (XAFS) is very efficient to probe the RE3+ ions from oxidation state/electronic structure in the X-ray absorption near edge spectroscopy (XANES) range to the local atomic structure order around the photoabsorber in extended region (EXAFS). In this work, we explored the electronic and local atomic structure of the typical RE3+ β-diketonate complexes, [Eu(TTA)3(H2O)2] and [Gd(TTA)3(H2O)2], TTA: 3-thenoyltrifluoroacetonate by XANES, EXAFS fit and continuous Cauchy wavelet transform (CCWT) analyses. The optical properties are discussed based on the local structural evidences of RE3+ site obtained from the quantitative analysis of the XAFS data. The visualization of visible emission under irradiation with hard X-ray beam demonstrated that the [Eu(TTA)3(H2O)2] complex can be an efficient new generation X-ray organic scintillator. Luminescence ; Rare earth ; Order (exchange) ; Materials science ; Nanotechnology ; Chemistry ; Optoelectronics ; Mineralogy ; Business Luminescence Properties of Advanced Materials ; Inorganic Fluorides and Related Compounds