jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eduardo Patricio Estévez Ruiz | Saravana Prakash Thirumuruganandham | J. López
Source: International Journal of Molecular Sciences (article, 2023-10-04)
Field: Materials Science — Materials Chemistry

Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions Experimental studies of TiO<sub>2</sub> nanotubes have been conducted for nearly three decades and have revealed the remarkable advantages of this material. Research based on computer simulations is much rarer, with research using density functional theory (DFT) being the most significant in this field. It should be noted, however, that this approach has significant limitations when studying the macroscopic properties of nanostructures such as nanosheets and nanotubes. An alternative with great potential has emerged: classical molecular dynamics simulations (MD). MD Simulations offer the possibility to study macroscopic properties such as the density of phonon states (PDOS), power spectra, infrared spectrum, water absorption and others. From this point of view, the present study focuses on the distinction between the phases of anatase and rutile TiO<sub>2</sub>. The LAMMPS package is used to study both the structural properties by applying the radial distribution function (RDF) and the electromagnetic properties of these phases. Our efforts are focused on exploring the effect of temperature on the vibrational properties of TiO<sub>2</sub> anatase nanotubes and an in-depth analysis of how the phononic softening phenomenon affects TiO<sub>2</sub> nanostructures to improve the fundamental understanding in different dimensions and morphological configurations. A careful evaluation of the stability of TiO<sub>2</sub> nanolamines and nanotubes at different temperatures is performed, as well as the adsorption of water on the nanosurface of TiO<sub>2</sub>, using three different water models. Anatase ; Materials science ; Molecular dynamics ; Density functional theory ; Nanostructure ; Phonon ; Chemical physics ; Nanotechnology ; Rutile ; Condensed matter physics ; Computational chemistry ; Chemistry ; Physics Chemical and Physical Properties of Materials ; Quantum Dots Synthesis And Properties ; ZnO doping and properties
Authors: Grier M. Jones | Run R. Li | A. Eugene DePrince | Konstantinos D. Vogiatzis
Source: arXiv (Cornell University) (preprint, 2023-05-20)
Field: Materials Science — Materials Chemistry

Data-driven Refinement of Electronic Energies from Two-Electron Reduced-Density-Matrix Theory The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can enable large-scale calculations on such systems, the quality of the solution is limited by the fact that only a subset of known necessary N-representability constraints can be applied to the 2RDM in practical calculations. Here, we demonstrate that violations of partial three-particle (T1 and T2) N-representability conditions, which can be evaluated with knowledge of only the 2RDM, can serve as physics-based features in a machine-learning (ML) protocol for improving energies from v2RDM calculations that consider only two-particle (PQG) conditions. Proof-of principle calculations demonstrate that the model yields substantially improved energies, relative to reference values from configuration-interaction-based calculations. RDM ; Electron ; Matrix (chemical analysis) ; Computer science ; Statistical physics ; Physics ; Exponential function ; Quantum mechanics ; Mathematics ; Chemistry ; Mathematical analysis Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Molecular Junctions and Nanostructures
Authors: Shaymaa Ahmed Qenwy | Saud Abdulaziz Aldossari | Kareem M. AboRas | Loai Nasrat | Ahmed A. Hossam‐Eldin
Source: Indonesian Journal of Electrical Engineering and Computer Science (article, 2023-11-08)
Field: Materials Science — Materials Chemistry

Grain size effects on the behavior of silicone rubber high voltage power cables using seagull optimization algorithm &lt;p&gt;High voltage insulation is one of the most important components of electrical power systems. Polymeric materials have lately supplanted ceramic materials as insulating materials due to their low weight, straightforward structure, high mechanical strength, good performance in the presence of pollution, ease of transportation, and ability to enhance voltage. The purpose of this thesis is to add micro and nano-sized aluminum oxide (Al2O3) fillers to silicone rubber (SIR) to enhance its electrical characteristics. Micro Al2O3filler with contents of 10wt%, 20wt%, 30wt%, and 40wt% was combined with nano Al2O3with contents of 1wt%, 3wt%, 5wt%, and 7wt% to create samples of SIRcomposites. The composites’dielectric strength is evaluated in a variety of environments, including dry, wet, low-salt wet, and high-salt wet circumstances. In order to boost the insulator’s dielectric strength under diverse environmental conditions, this research aims to develop a weight ratio composition for such a composite. The ideal concentration of nano or micro Al2O3fillers has been calculated using the whale optimization algorithm (WOA) and seagull optimization algorithm (SOA).&lt;/p&gt; Silicone rubber ; Materials science ; Ceramic ; Composite material ; Dielectric ; High voltage ; Composite number ; Voltage ; Natural rubber ; Electrical engineering ; Optoelectronics ; Engineering High voltage insulation and dielectric phenomena
Authors: Yoshiyuki Komoda | Mayu Ueyama | Ayano Sofue | Akiyoshi Nishikawa | Naoto Ohmura
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Quantitative Evaluation of Adsorption Behavior of Carboxymethylcellulose on Carbon Nanotubes by Time-Domain Nmr with the Aim of Obtaining Stable Dispersions Carbon nanotube ; Adsorption ; Materials science ; Chemical engineering ; Domain (mathematical analysis) ; Nanotechnology ; Chemistry ; Physical chemistry ; Mathematics ; Engineering ; Mathematical analysis Graphene research and applications ; Carbon Nanotubes in Composites ; Advanced NMR Techniques and Applications
Authors: Peng-Ju Liang | Qi-Xiang Wu | Chun‐Ran Chang | Guang‐Wen Chu | Hai‐Kui Zou | Bao‐Chang Sun | Jian‐Feng Chen
Source:  (preprint, 2023-07-08)
Field: Chemistry — Inorganic Chemistry

Double H-bonds multimer absorbent design for H2S absorption A novel double H-bonds multimer absorbent for H2S absorption was designed via intermolecular self-assembly using DBU and EG under the guidance of QCC. The formation mechanisms of multimer absorbents and the absorption mechanisms between those absorbents and H2S were explored by QCC and experiments. It was found that the formed DBU-2EG multimer absorbent at the DBU/EG molar ratio of 1:2 has two intermolecular H-bonds with different strengths between DBU and EG, which can combine with H2S via weak H-bond. Furthermore, the characteristics analysis of multimer absorbents confirmed the above mechanisms. Experimental results indicated that the DBU-2EG has the highest H2S solubility of 2.64mol mol-1 with a low viscosity value of 15.12 mPa·s at 25 ℃ and desorption temperature below 60℃ at 100 kPa. The multimer absorbent exhibits great potential in the H2S capture process. In addition, this research provides an effective strategy for the design of new absorbents. Intermolecular force ; Absorption (acoustics) ; Solubility ; Desorption ; Molar ratio ; Hydrogen bond ; Viscosity ; Chemistry ; Yield (engineering) ; Materials science ; Chemical engineering ; Polymer chemistry ; Crystallography ; Physical chemistry ; Organic chemistry ; Molecule ; Adsorption ; Catalysis ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Industrial Gas Emission Control ; Inorganic Fluorides and Related Compounds
Authors: Xianrui Lyu | Xiaodan Ren
Source: arXiv (Cornell University) (preprint, 2023-11-29)
Field: Materials Science — Materials Chemistry

Microstructure reconstruction of 2D/3D random materials via diffusion-based deep generative models Microstructure reconstruction serves as a crucial foundation for establishing Process-Structure-Property (PSP) relationship in material design. Confronting the limitations of variational autoencoder and generative adversarial network within generative modeling, this study adopted the denoising diffusion probability model (DDPM) to learn the probability distribution of high-dimensional raw data and successfully reconstructed the microstructures of various composite materials, such as inclusion materials, spinodal decomposition materials, chessboard materials, fractal noise materials, and so on. The quality of generated microstructure was evaluated using quantitative measures like spatial correlation functions and Fourier descriptor. On this basis, this study also successfully achieved the regulation of microstructure randomness and the generation of gradient materials through continuous interpolation in latent space using denoising diffusion implicit model (DDIM). Furthermore, the two-dimensional microstructure reconstruction is extended to three-dimensional framework and integrates permeability as a feature encoding embedding. This enables the conditional generation of three-dimensional microstructures for random porous materials within a defined permeability range. The permeabilities of these generated microstructures were further validated through the application of the Boltzmann method. Microstructure ; Statistical physics ; Autoencoder ; Randomness ; Computer science ; Materials science ; Algorithm ; Artificial intelligence ; Artificial neural network ; Mathematics ; Physics ; Composite material Machine Learning in Materials Science ; Generative Adversarial Networks and Image Synthesis ; Injection Molding Process and Properties
Authors: Nicholas J. Williams | Conor Osborne | Ieuan D. Seymour | Martin Z. Bazant | Stephen J. Skinner
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Chemistry — Electrochemistry

Application of Finite Gaussian Process Distribution of Relaxation Times on Sofc Electrodes Electrode ; Distribution (mathematics) ; Relaxation (psychology) ; Gaussian ; Process (computing) ; Gaussian process ; Statistical physics ; Materials science ; Mathematical optimization ; Computer science ; Physics ; Mathematics ; Mathematical analysis ; Medicine ; Quantum mechanics ; Internal medicine Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors
Authors: Michel Masella | Fabien Léonforte
Source: arXiv (Cornell University) (preprint, 2023-12-29)
Field: Chemistry — Physical and Theoretical Chemistry

Modeling polyelectrolyte hydration from a multi scale polarizable pseudo particle solvent coarse grained approach We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl, to model the solvent water, whereas the solutes are modeled using a polarizable all atom force field. We focus our study on issues tied to two key parameters of the pppl approach, namely the extension of the solvent domain SD at the close vicinity of a solute (domain in which each solvent particle corresponds to a single water molecule) and the magnitude of solute/solvent short range polarization damping effects. To this end we built a new pppl models from which we simulate NaCl aqueous solutions at the molar concentration scale. We also re investigate the hydration of a hydrophobic polyelectrolyte polymer that we showed in an earlier study [J Chem Phys, 114903 (155) 2021] to evolve towards a counter intuitive globular form surrounded by a spherical counter ion cloud along pppl-based simulations. Strong short range damping is pivotal to simulate NaCl aqueous solutions. The extension of the domain SD (as well as short range damping) has a weak effect on the conformation of the polymer, but it plays a pivotal role to compute accurate solute/solvent interaction energies. In all our results lead us to recommend to simulate polyelectrolyte polymers as dissolved alone in pppl fluids (i.e. without explicitly accounting for their counter ions) to investigate their behavior at infinite dilution conditions, and to systematically consider strong solute/solvent polarization short range damping to model charged species. Chemical physics ; Aqueous solution ; Materials science ; Polarizability ; Polyelectrolyte ; Solvent ; Polymer ; Dissipative particle dynamics ; Ion ; Particle (ecology) ; Solvation ; Force field (fiction) ; Chemistry ; Physics ; Molecule ; Physical chemistry ; Composite material ; Organic chemistry Electrostatics and Colloid Interactions ; Hydrogels: synthesis, properties, applications ; Advanced Polymer Synthesis and Characterization
Authors: Paul Desmarchelier | Valentina M. Giordano | Jean‐Yves Raty | Konstantinos Termentzidis
Source: Journal of Applied Physics (article, 2023-11-10)
Field: Materials Science — Materials Chemistry

a-C/GeTe superlattices: Effect of interfacial impedance adaptation modeling on the thermal properties Recently, nanostructuration has been proposed to improve the performance of phase change memories. This is the case of superlattices composed of amorphous carbon and crystalline germanium telluride, which we have investigated by molecular dynamics. For this, a modified Stillinger–Weber potential is adapted to reproduce their stiffness contrast/impedance ratio. In order to study the effect of the interface interaction, two sets of parameters are used to model the interfaces with different interactions between the two materials using the properties of the softer material or the average properties between the two creating an adaptation of impedance across the layers. The effects of interface roughness and carbon diffusion at grain boundaries are studied. Using equilibrium molecular dynamics as well as the propagation of wave-packets, we show first that without impedance adaptation, the anisotropy is high, and the roughness has a marked impact on the properties. However, the introduction of impedance adaptation destroys those effects on the thermal conductivity. Finally, we show that the periodic texturing of the interface increases the transmission of in-plane transverse phonons. Materials science ; Condensed matter physics ; Superlattice ; Thermal conductivity ; Phonon ; Surface finish ; Anisotropy ; Amorphous solid ; Molecular dynamics ; Electrical impedance ; Transverse plane ; Surface roughness ; Composite material ; Chemical physics ; Optics ; Optoelectronics ; Chemistry ; Crystallography ; Physics Thermal properties of materials ; Thermal Radiation and Cooling Technologies ; Advanced Thermoelectric Materials and Devices
Authors: Tongtong Liu | Yayun Zhang | Zhen Shan | Miaomiao Wu | Bocong Li | Hao Sun | Guanyong Su | Rui Wang | Gen Zhang
Source: Research Square (preprint, 2023-05-31)
Field: Materials Science — Materials Chemistry

Covalent Organic Framework Membrane for Efficient Removal of Emerging Trace Organic Contaminants from Water Environment Contamination ; Environmental chemistry ; Membrane ; TRACE (psycholinguistics) ; Covalent bond ; Chemistry ; Covalent organic framework ; Water treatment ; Environmental science ; Environmental engineering ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques
Authors: Michaela Mhlberg | Heather Montgomery | Jonathon Watson | Ella White | Edward Gardner | Matthew Blow | Chris Dias | Hemna Fathima | Juan Gonzalez | Eleanor Griffiths | Rob Hinde | Sam Howell | Clara Humann | Ash Hyde | Francesca Jacklin | Shruti Karnik | Sophie Koh | Tamara Kosikova | Evie Karkera | Brian Li | Sam Mansell | Carole Martin | Kirsty Mcroberts | Tiffany Rogers | Cat Schofield | Charu Storr- Vijay | Manman Wang | Tom Williams | Elizabeth So | Lee Colwill | Jie Gao | Yue Zhang | Sam Keltie | Chunli Bai | Dirk Guldi | Cinzia Casiraghi | Gianaurelio Cuniberti | Qing Dai | Christian Klinke | Quan Li | Xiaogang Liu | Janet Macdonald | Teresa Pellegrino | Elena Shevchenko | Jonathan Veinot | Umesh Waghmare | Jin Zou | Zhenan Bao | Amanda Barnard | Stephanie Brock | Chunying Chen | Jingyi Chen | Wenlong Chen | Xiaodong Chen | Serena Cussen | Kristen Fichthorn | Christy Haynes | Niko Hildebrandt | Guohua Jia | Xingyu Jiang | Song Jin | Jesse Jokerst | Kourosh Kalantar-Zadeh | Katharina Landfester | Graham Leggett | Changming Li | Xing Ling | Jie Liu | Laura Liu | Anna Fontcuberta | Morral | Catherine Murphy | T Pradeep | Lakshmi Polavarapu | Narayan Pradhan | Zhigang Shuai | Dmitri Talapin | Zhiyong Tang | Mauricio Terrones | Sarah Tolbert | Miriam Vitiello | Jianfang Wang | Xiaojun Wu | Yujie Xiong | Hongxing Xu | Lin Xu | Xiao Zeng | Hua Zhang | Pinku Roy | Di Zhang | Alessandro Mazza | Nicholas Cucciniello | Sundar Kunwar | Hao Zeng | Aiping Chen | * | Quanxi Jia | ; Jianhui Zhao | Liang Tong | Jiangzhen Niu
Source: Nanoscale (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Contents list Permissions Request permissions Contents list Nanoscale, 2023, 15, 17221 DOI: 10.1039/D3NR90217J This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given. Read more about how to correctly acknowledge RSC content. Acknowledgement ; Attribution ; Computer science ; Chromatin structure remodeling (RSC) complex ; World Wide Web ; Computer security ; Chemistry ; Psychology ; Social psychology Quantum Dots Synthesis And Properties ; Advanced Nanomaterials in Catalysis ; Legal and Policy Issues
Authors: Xianjin Hu | Ting‐Ting Li | Lu Yang | Ying Zhang | Baolei Shen | Hai‐Tao Ren | Jia‐Horng Lin | Ching‐Wen Lou
Source: Research Square (preprint, 2023-03-24)
Field: Chemistry — Organic Chemistry

Optimization, synthesis, and characterization of co-electrospinning cellulose acetate/thermoplastic polyurethanes composite membrane for photodynamic antibacterial application Abstract Photodynamic antibacterial composite membranes were engineered by integrating photosensitizer/ antibacterial agent, into the polyurethane adhesive blend and coating the blend on co-electrospinning cellulose acetate(CA)/thermoplastic polyurethanes(TPU) composite membrane support for enhanced antibacterial performance. The central composite design (CCD) method based on the response surface method (RSM) was used for analysis to illustrate the influence of important variables. The optimized parameters of CCD were TPU (wt%) 22.64%, CA (wt%) 18.63, DMAC/acetone volume ratio 0.85, LiCl (wt%) 0.95%, voltage (kV) 23.33kV. Fiber diameter was the key response process output variable. The membranes were characterized by SEM, XPS, and molecular structure analyses. The model had excellent applicability as a tool to realize the average diameter of the CA/TPU bicomponent electrospun membrane. Results showed that after coating, the synergistic effects of photodynamic antibacterial and antibacterial agent performance on the Antibacterial composite membrane were achieved under ordinary daylight irradiation. The sterilization rate of S. aureus and E. coli could achieve excellence at 99.2% and 93.4%, respectively. This method of preparing photodynamic antibacterial composite film provides a new direction for the design of medical antibacterial protective materials. Materials science ; Electrospinning ; Composite number ; Antibacterial activity ; Photosensitizer ; Cellulose acetate ; Membrane ; Chemical engineering ; Coating ; Composite material ; Response surface methodology ; Acetone ; Nuclear chemistry ; Cellulose ; Polymer ; Chemistry ; Organic chemistry ; Chromatography Antimicrobial agents and applications ; Photodynamic Therapy Research Studies ; Polydiacetylene-based materials and applications
Authors: Vincenzo Caroprese | Cem Tekin | Veronika Cencen | Majid Mosayebi | Tanniemola B. Liverpool | Derek N. Woolfson | Georg E. Fantner | Maartje M. C. Bastings
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-09-04)
Field: Materials Science — Biomaterials

Structural flexibility dominates over binding strength for supramolecular crystallinity ABSTRACT Supramolecular crystallinity is abundantly present in nature and results from directional, weak non-covalent interactions between components. Bottom-up nanotechnology aims to exploit such phenomena to control the self-assembly of ordered networks and complex objects from rationally designed monomers. Like all crystalline materials, 2D supramolecular crystals develop from an initial nucleation site, followed by growth, based on directional interactions. Traditionally, the binding strength and directionality of interactions is thought to dictate the nucleation and crystal growth, whereas structural flexibility favours defects. Usually, macromonomers present multiple binding units with relative intramolecular flexibility that affects their intermolecular interactions. Thus far, the effects of such flexibility on supramolecular assembly have not been explored. Here we introduce the concept of “interface flexibility” and demonstrate its critical importance in the nucleation and growth of supramolecular crystalline networks. We show that tuning the interface flexibility greatly expands the available design space for synthetic supramolecular crystalline materials. Supramolecular chemistry ; Nucleation ; Flexibility (engineering) ; Intermolecular force ; Materials science ; Crystallinity ; Intramolecular force ; Nanotechnology ; Self-assembly ; Crystal engineering ; Crystallography ; Chemical physics ; Crystal structure ; Chemistry ; Molecule ; Stereochemistry ; Mathematics ; Organic chemistry Calcium Carbonate Crystallization and Inhibition ; Surface Chemistry and Catalysis ; Supramolecular Self-Assembly in Materials
Authors: F. Sarcinella | S. Śmiga | F. Della Sala | E. Fabiano
Source: arXiv (Cornell University) (preprint, 2023-04-03)
Field: Materials Science — Materials Chemistry

Gaussian expansion of Yukawa non-local kinetic energy functionals: application to metal clusters The development of kinetic energy (KE) functionals is one of the current challenges in density functional theory (DFT). The Yukawa non-local KE functionals [Phys. Rev. B 103, 155127 (2021)] have been shown to describe accurately the Lindhard response of the homogeneous electron gas (HEG) directly in the real space, without any step in the reciprocal space. However, the Yukawa kernel employs an exponential function which cannot be efficiently represented in conventional Gaussian-based quantum chemistry codes. Here, we present an expansion of the Yukawa kernel in Gaussian functions. We show that for the HEG this expansion is independent of the electronic density, and that for general finite systems the accuracy can be easily tuned. Finally, we present results for atomistic sodium clusters of different sizes, showing that simple Yukawa functionals can give superior accuracy as compared to semilocal functionals. Yukawa potential ; Gaussian ; Kernel (algebra) ; Physics ; Kinetic energy ; Gaussian function ; Space (punctuation) ; Simple (philosophy) ; Exponential function ; Density functional theory ; Homogeneous ; Statistical physics ; Quantum mechanics ; Mathematics ; Mathematical analysis ; Pure mathematics ; Computer science Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Catalysis and Oxidation Reactions