jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Paul L. Houston | Chen Qu | Qi Yu | Priyanka Pandey | Riccardo Conte | Apurba Nandi | Joel M. Bowman
Source: arXiv (Cornell University) (preprint, 2024-01-17)
Field: Materials Science — Materials Chemistry

No Headache for PIPs: A PIP Potential for Aspirin Outperforms Other Machine-Learned Potentials Assessments of machine-learned (ML) potentials are an important aspect of the rapid development of this field. We recently reported an assessment of the linear-regression permutationally invariant polynomial (PIP) method for ethanol, using the widely used (revised) MD17 dataset. We demonstrated that the PIP approach outperformed numerous other methods, e.g., ANI, PhysNet, sGDML, p-KRR, with respect to precision and notably with respect to speed [Houston $et$ $al$., $J. Chem. Phys.$ 2022, 156, 044120.]. Here we extend this assessment to the 21-atom aspirin molecule, using the rMD17 dataset. Both energies and forces are used for training and the precision of several PIPs is examined for both. Normal mode frequencies, the methyl torsional potential, and 1d vibrational energies for an OH stretch are presented. Overall, we show that the PIPs approach outperforms other ML methods, including sGDML, ANI, GAP, PhysNet, and ACE, as reported by Kovács $et$ $al.$ in $J. Chem. Theory$ $Comput.$ 2021, 17, 7696-7711. Invariant (physics) ; Computer science ; Algorithm ; Artificial intelligence ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Nicholas J. Corrente | Alexander V. Neimark
Source: ChemRxiv (preprint, 2024-12-23)
Field: Materials Science — Materials Chemistry

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons Recent advances in computational capabilities have revolutionized the modeling of nanoporous carbons, enabling a transition from idealized pore descriptions to versatile three-dimensional molecular models. This review traces the evolution from traditional continuous potential methods and elementary pore models to modern simulation techniques that generate realistic carbon structures incorporating surface heterogeneity, pore connectivity, and framework flexibility. We examine various approaches including Hybrid Reverse Monte Carlo, Quench Molecular Dynamics, and Annealed Molecular Dynamics methods, discussing their relative strengths and limitations. Particular attention is given to the choice of interatomic potentials and their impact on structural predictions. The development of million-atom models captures long-range ordering effects previously inaccessible to simulation. Applications of the 3D models demonstrate their capability to predict adsorption behavior quantitatively and provide improved characterization of practical carbons through novel methods such as 3D-VIS and APDM. Recent hybrid MD/MC approaches incorporate the effects of structure flexibility and offer new insights into adsorbate-induced structural changes. This review highlights how advancing computational methods are bridging the gap between molecular-level understanding and practical applications in the carbon materials design and modeling of adsorption processes. Nanoporous ; Slit ; Adsorption ; Materials science ; Nanotechnology ; Chemistry ; Physics ; Physical chemistry ; Optics Mesoporous Materials and Catalysis ; Hydrocarbon exploration and reservoir analysis ; Enhanced Oil Recovery Techniques
Authors: Amit Jaiswal | Priya Saha | Julong Jiang | Kimichi Suzuki | Anna Jasny | Bernd M. Schmidt | Satoshi Maeda | Stefan Hecht | Chung‐Yang Huang
Source: ChemRxiv (preprint, 2024-03-13)
Field: Materials Science — Materials Chemistry

Accessing a Diverse Set of Functional Red-Light Photoswitches by Selective Copper-Catalyzed Indigo N-Arylation The ability to correlate the structure of a molecule to its properties is the key to a rational and accelerated design of new functional compounds and materials. Taking photoswitches as an example, the thermal stability of meta-stable state is a crucial property that dictates their application in molecular systems. Indigos have recently emerged as an attractive motif for designing photoswitchable molecules due to their red-light addressability, which can be advantageous in biomedical and material applications. The absence of comprehensive synthetic techniques and a thorough understanding of the impact of structural factors on the photochemical and thermal properties of this widely available dye hinders its broad application. Herein, we report an efficient copper-catalyzed indigo N-arylation that enables the installation of a wide variety of aryl moieties carrying useful functional groups. The exclusive selectivity for mono-arylation likely originates from a bimetallic cooperative mechanism through a binuclear copper-indigo intermediate. Functional N-aryl-N′-alkylindigos were prepared and shown to photoisomerize efficiently under red light. Moreover, this design allows for the modulation of thermal half-lives through N-aryl substituents, while the N′-alkyl groups enable the independent attach-ment of functional moieties without affecting the photochromic properties. Strong correlation between the structure of N-aryl moiety and the thermal stability of the photogenerated Z-isomers was achieved by multivariate linear regression models obtained through a straightforward data-science workflow. This work thus builds an avenue leading to versatile red-light photoswitches and a general method for structure-property correlation that is expected to be broadly applicable to the design of photoresponsive molecules. Aryl ; Rational design ; Moiety ; Combinatorial chemistry ; Bimetallic strip ; Thermal stability ; Molecule ; Chemistry ; Photochromism ; Catalysis ; Materials science ; Photochemistry ; Alkyl ; Nanotechnology ; Stereochemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Luminescence and Fluorescent Materials
Authors: A. D. Egorov | Antoine Kraych | Matous Mrovec | Ralf Drautz | Thomas Hammerschmidt
Source: arXiv (Cornell University) (preprint, 2024-02-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Core structure of dislocations in ordered ferromagnetic FeCo We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs separated by antiphase boundaries. The equilibrium separation is about 50 A, which demands large-scale atomistic simulations - inaccessible for density functional theory but attainable with BOP. We performed atomistic simulations of these separated dislocations with BOP and predicted that they reside in degenerate core structures. Also, dislocations induce changes in the local electronic structure and magnetic moments. Ferromagnetism ; Materials science ; Core (optical fiber) ; Condensed matter physics ; Crystallography ; Composite material ; Physics ; Chemistry Magnetic Properties of Alloys ; Microstructure and Mechanical Properties of Steels ; Metallurgical and Alloy Processes
Authors: Pavel Ondračka | Pauline Kümmerl | Marcus Hans | Stanislav Mráz | Daniel Primetzhofer | David Holec | Petr Vašina | Jochen M. Schneider
Source: arXiv (Cornell University) (preprint, 2024-03-28)
Field: Materials Science — Surfaces, Coatings and Films

Prediction and identification of point defect fingerprints in X-ray photoelectron spectra of TiN$_x$ with 1.18 $\le x \le$ 1.37 We investigate the effect of selected N and Ti point defects in $B$1 TiN on N 1s and Ti\,2p$_{3/2}$ binding energies (BE) by experiments and ab initio calculations. X-ray photoelectron spectroscopy (XPS) measurements of TiN$_x$ films with 1.18 $\le x \le$ 1.37 reveal additional N 1s spectral components at lower binding energies. Ab initio calculations predict that these components are caused by either Ti vacancies, which induce a N 1s BE shift of -0.54 eV in its first N neighbors, and/or N tetrahedral interstitials, which have their N 1s BE shifted by -1.18 eV and shift the BE of their first N neighbors by -0.53 eV. However, based on {\it ab initio} data the tetrahedral N interstitial is estimated to be unstable at room temperature. We, therefore, unambiguously attribute the N 1s spectral components at lower BE in Ti-deficient TiN$_x$ thin films to the presence of Ti vacancies. Furthermore, it is demonstrated that the vacancy concentration in Al-capped Ti-deficient TiN$_x$ can be quantified with the here proposed correlative method based on measured and predicted BE data. Our work highlights the potential of ab initio-guided XPS measurements for detecting and quantifying point defects in $B$1 TiN$_x$. Tin ; Identification (biology) ; X-ray ; X-ray photoelectron spectroscopy ; Point (geometry) ; Spectral line ; Crystallography ; Materials science ; Chemistry ; Physics ; Metallurgy ; Nuclear magnetic resonance ; Mathematics ; Optics ; Geometry ; Biology ; Botany Electron and X-Ray Spectroscopy Techniques ; Welding Techniques and Residual Stresses ; Nuclear Physics and Applications
Authors: Umut Çelikoğlu | Melek Gül | Emel Pelit
Source: Research Square (preprint, 2024-09-25)
Field: Chemistry — Organic Chemistry

Synthesis, Biological Properties, and Molecular Docking Studies of Pyrazolopyridine and Isoxazolopyridine Derivatives Docking (animal) ; Chemistry ; Computational biology ; Computational chemistry ; Stereochemistry ; Combinatorial chemistry ; Biology ; Medicine Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactivity of Heterocycles
Authors: Zhelin Li | Rami Mrad | Runxian Jiao | Guan Huang | Jun Shan | S. N. G. Chu | Yuanping Chen
Source: arXiv (Cornell University) (preprint, 2024-01-24)
Field: Materials Science — Materials Chemistry

Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present a framework for the generation of synthesizable materials, leveraging a point cloud representation to encode intricate structural information. At the heart of this framework lies the introduction of a diffusion model as its foundational pillar. To gauge the efficacy of our approach, we employ it to reconstruct input structures from our training datasets, rigorously validating its high reconstruction performance. Furthermore, we demonstrate the profound potential of Point Cloud-Based Crystal Diffusion (PCCD) by generating entirely new materials, emphasizing their synthesizability. Our research stands as a noteworthy contribution to the advancement of materials design and synthesis through the cutting-edge avenue of generative design instead of the conventional substitution or experience-based discovery. Computer science ; Point cloud ; Generative grammar ; Representation (politics) ; Point (geometry) ; Cloud computing ; Diffusion ; Crystal (programming language) ; Theoretical computer science ; Artificial intelligence ; Mathematics ; Physics ; Geometry Machine Learning in Materials Science
Authors: Jiawei Lai | Xiulan He | Huan Wei | Fengyu Lai | Fei Wu | Lanqun Mao
Source: Nano Research (article, 2024-06-01)
Field: Materials Science — Polymers and Plastics

Electrochemical interfaces tailored with metal-modulable covalent organic frameworks for highly stable and selective sensing of ascorbic acid <i>in vivo</i> The homeostasis of ascorbic acid (AA) plays vital roles in the brain, which relies on <em>in vivo</em> real-time concentration monitoring to uncover its correlation to neurological functions and diseases. Electrochemical sensing with carbon fiber electrodes (CFEs) offers high spatiotemporal resolution and sensitivity for <em>in vivo</em> sensing of AA but faces challenges such as electrode fouling by oxidation byproducts and interference from coexisting neurochemicals. Here, we report the design of metalloporphyrin-based olefin-conjugated covalent organic frameworks (COFs) that synergize atomically dispersed M-N₄ catalytic sites, hierarchical porosity, and π-conjugated conductivity to enhance AA oxidation kinetics while eliminating interference. We show that nickel porphyrin COFs-modified CFE gains exceptional sensitivity (4.44×10⁻³ μA·μM⁻¹), stability (negligible signal decay over 4000 s), and selectivity in rat brain, enabling real-time tracking of stimulus-evoked AA release during spreading depolarization. This study demonstrates the potential of COFs as a reliable platform for implementing implantable sensing technologies for accurate neurochemical profiling in complex networks. Ascorbic acid ; Electrochemistry ; Covalent bond ; Metal-organic framework ; In vivo ; Materials science ; Metal ; Nanotechnology ; Chemical engineering ; Chemistry ; Electrode ; Organic chemistry ; Adsorption ; Physical chemistry ; Biology Conducting polymers and applications ; Electrochemical sensors and biosensors ; Electrochemical Analysis and Applications
Authors: Tigran Simonian | Ahin Roy | Akash Bajaj | Rui Dong | Lei Zheng | Zdeněk Sofer | Stefano Sanvito | Valeria Nicolosi
Source: arXiv (Cornell University) (preprint, 2024-05-31)
Field: Materials Science — Materials Chemistry

Elucidating the Role of Stacking Faults in TlGaSe$_{2}$ on its Thermoelectric Properties Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe$_{2}$, a p-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film, opening the door for large-scale commercialization. However, TlGaSe$_{2}$ is prone to stacking faults along the [001] stacking direction and their role in its thermoelectric properties has not been understood to date. Herein, TlGaSe$_{2}$ is investigated via (scanning) transmission electron microscopy and first-principles calculations. Stacking faults are found to be present throughout the material, as density functional theory calculations reveal a lack of preferential stacking order. Electron transport calculations show an enhancement of thermoelectric power factors when stacking faults are present. This implies the presence of stacking faults is key to the material's excellent thermoelectric properties along the [001] stacking direction, which can be further enhanced by doping the material to hole carrier concentrations to approx. 10$^{19}$ cm$^{-3}$. Stacking ; Thermoelectric effect ; Materials science ; Physics ; Thermodynamics ; Nuclear magnetic resonance Solid-state spectroscopy and crystallography ; Crystal Structures and Properties ; Chalcogenide Semiconductor Thin Films
Authors: Wasan A. Al-Taa’y
Source:  (article, 2024-08-01)
Field: Materials Science — Polymers and Plastics

Dispersion Characterization of Poly (Vinyl Al Cohol) Doped with Iron Citrate Films In this article, the optical characteristics as well as the dispersion parameter of pure and doped poly (vinyl al cohol) (PVA) with iron citrate (Fe) films have been studied. The deposited films were attained through casting approach considering a variety of concentrations (0, 0.5, 1.5, 2 and 2.5) wt%. In detail, absorbance, transmittance, reflectance, skin depth, single- oscillator energy, static refractive index, dispersion energy, average oscillator position, high frequency dielectric constant, moments of the imaginary part, and average oscillator strength of the optical spectrum were investigated within the spectrum range (200-800) nm. All outcomes of these parameters showed a clear change where the absorbance and reflectance spectrums was increases after adding of Fe to PVA but the transmittance and skin depth was a decreases. single- oscillator energy, moments of the imaginary part, static refractive index, dispersion energy, high frequency average oscillator strength, dielectric constant of the optical spectrum appeared increases for all samples after adding of Fe to PVA but average oscillator position showed opposite behavior Characterization (materials science) ; Doping ; Dispersion (optics) ; Materials science ; Nanotechnology ; Optoelectronics ; Optics ; Physics Synthesis and properties of polymers
Authors: Haider Salman
Source:  (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

Effect of UV treatment on Hydrophilic SiO2 thin film This study explores the effect of UV treatment on the wettability of SiO2 films. A method of sol-gel was used to produce pure silica oxide SiO2. It was dried, converted into powder, and pressed and the pulsed laser deposition method produced thin films. A group of samples were exposed to ultraviolet radiation for different periods (15, 30, and 60) minutes. After comparing the samples treated with ultraviolet rays with the untreated samples, it was found that the adhesion angle decreased from 46.05 to 23.47, which indicates that they became more hydrophilic. In addition to the above, the energy gap was measured and was equal to 5.65 eV. Investigations were conducted on structural, surface morphology, and optical properties for 500°C annealing temperature. SiO2 is amorphous silica, as indicated by the X-ray diffraction pattern. Energy dispersive X-ray analysis (EDX) has been used to determine the elements' concentration and purity in SiO2. Materials science ; Thin film ; Computer science ; Optoelectronics ; Nanotechnology Silicone and Siloxane Chemistry ; Surface Modification and Superhydrophobicity ; Aerogels and thermal insulation
Authors: Suman Itani | Yibo Zhang | Jiadong Zang
Source: arXiv (Cornell University) (preprint, 2024-12-31)
Field: Materials Science — Materials Chemistry

Large Language Model-Driven Database for Thermoelectric Materials Thermoelectric materials provide a sustainable way to convert waste heat into electricity. However, data-driven discovery and optimization of these materials are challenging because of a lack of a reliable database. Here we developed a comprehensive database of 7,123 thermoelectric compounds, containing key information such as chemical composition, structural detail, seebeck coefficient, electrical and thermal conductivity, power factor, and figure of merit (ZT). We used the GPTArticleExtractor workflow, powered by large language models (LLM), to extract and curate data automatically from the scientific literature published in Elsevier journals. This process enabled the creation of a structured database that addresses the challenges of manual data collection. The open access database could stimulate data-driven research and advance thermoelectric material analysis and discovery. Thermoelectric effect ; Computer science ; Database ; Thermoelectric materials ; Physics ; Thermodynamics Machine Learning in Materials Science ; Topic Modeling ; Text and Document Classification Technologies
Authors: Yahaya Saadu Itas | Razif Razali | Mayeen Uddin Khandaker | Imed Boukhris
Source: Physica Scripta (article, 2024-05-09)
Field: Materials Science — Materials Chemistry

Tuning the potentials of aluminum phosphide nanotube photocatalyst for wastewater treatment through band gap engineering: a DFT study Abstract The photocatalytic properties of semiconductor materials, which are controllable through the design of the bandgap structure, make them a promising catalyst for wastewater treatment. This work investigated the photocatalytic properties of single-walled aluminum phosphide nanotube (SWAlPNT) doped with different concentrations of boron (B) atoms for wastewater treatment. Analysis of the structural, electronic and optical properties of the SWAlPNT photocatalyst was performed using the density functional theory approach in terms of plane wave basis set and pseudopotential. SWAlPNT was found to be stable to B doping with 3.6% and 7.1% concentrations. The obtained formation energy values of 12.33 eV, 12.00 eV and 11.98 eV and also cohesive energies of −0.82, eV, −0.75 eV and 0.79 eV for pristine, 3.6% and 7.1% B-doped SWAlPNTs, revealed the systems’ well mechanical and thermodynamic stabilities. Results also revealed that cohesive energy decreases with an increase in concentration of B dopant, which significantly enhances efficient thermal stability. Electronic band gap calculations revealed that pristine SWAlPNT demonstrated a direct band gap value of 0.2 eV. Due to B doping, an indirect band gap value of 1.4 eV was obtained with 3.6% B-doped SWAlPNT, which agreed well with band gaps of other photocatalysts used for wastewater purification. Analysis using optical absorption spectra revealed that 3.6% B-doped system absorbs visible light while 7.1% doped system absorbs both visible and ultraviolet light. This study found both 3.6% and 7.1% B-doped SWAlPNT as suitable photocatalysts for wastewater treatment under solar irradiation, with the 3.6% B-doped system demonstrating relatively better performance for wastewater treatment. Materials science ; Photocatalysis ; Aluminium ; Wastewater ; Nanotube ; Phosphide ; Gallium phosphide ; Band gap ; Indium phosphide ; Nanotechnology ; Engineering physics ; Chemical engineering ; Optoelectronics ; Composite material ; Metallurgy ; Environmental science ; Catalysis ; Carbon nanotube ; Environmental engineering ; Chemistry ; Organic chemistry ; Engineering 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Nanowire Synthesis and Applications
Authors: Lukas Legenstein | Lukas Reicht | Sandro Wieser | Michele Simoncelli | Egbert Zojer
Source: arXiv (Cornell University) (preprint, 2024-12-06)
Field: Materials Science — Materials Chemistry

Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to a systematic increase of the crystals' complexity. Temperature-dependent thermal conductivity experiments in these systems disagree with predictions based on the traditional Peierls-Boltzmann framework, which describes heat transport in terms of particle-like phonon propagation. We demonstrate that accounting for additional phonon-tunneling conduction mechanisms through the Wigner Transport Equation resolves this disagreement and quantitatively rationalizes experiments. The pronounced increase of tunneling transport with temperature explains several unusual experimental observations, such as a weak temperature dependence in naphthalene's conductivity and an essentially temperature-invariant conductivity in pentacene. While the anisotropic conductivities within the acene planes are essentially material-independent, the tunneling contributions (and hence the total conductivities) significantly increase with molecular length in the molecular backbone direction, which for pentacene results in a surprising minimum of the thermal conductivity at 300K. Quantum tunnelling ; Phonon ; Condensed matter physics ; Organic semiconductor ; Semiconductor ; Materials science ; Physics ; Optoelectronics Thermal properties of materials
Authors: Fábio dos Santos Grasel | Fábio Henrique Weiler | Marco Flôres Ferrão
Source: Research Square (preprint, 2024-12-16)
Field: Chemistry — Analytical Chemistry

Methodology Development for Management of Recyclable Polymers by Fourier Transform Infrared Spectroscopy and PLS-DA Fourier transform infrared spectroscopy ; Correlation coefficient ; Linear discriminant analysis ; Partial least squares regression ; Attenuated total reflection ; Fourier transform ; Analytical Chemistry (journal) ; Coefficient of determination ; Spectroscopy ; Polymer ; Infrared spectroscopy ; Mathematics ; Materials science ; Chemistry ; Statistics ; Chromatography ; Optics ; Physics ; Organic chemistry Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis