jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fouad Oubari | Antoine de Mathelin | Rodrigue Décatoire | Mathilde Mougeot
Source: arXiv (Cornell University) (preprint, 2021-12-17)
Field: Materials Science — Materials Chemistry

A Binded VAE for Inorganic Material Generation Designing new industrial materials with desired properties can be very expensive and time consuming. The main difficulty is to generate compounds that correspond to realistic materials. Indeed, the description of compounds as vectors of components' proportions is characterized by discrete features and a severe sparsity. Furthermore, traditional generative model validation processes as visual verification, FID and Inception scores are tailored for images and cannot then be used as such in this context. To tackle these issues, we develop an original Binded-VAE model dedicated to the generation of discrete datasets with high sparsity. We validate the model with novel metrics adapted to the problem of compounds generation. We show on a real issue of rubber compound design that the proposed approach outperforms the standard generative models which opens new perspectives for material design optimization. Generative grammar ; Context (archaeology) ; Computer science ; Generative model ; Artificial intelligence Machine Learning in Materials Science ; Design Education and Practice ; Data Visualization and Analytics
Authors: Kun Li | Haojie Sha | Boqin Gu
Source: Micro & Nano Letters (article, 2021-12-28)
Field: Materials Science — Polymers and Plastics

Investigation of the diffusion and permeation of several media molecules in nano‐sealing composites using molecular dynamics simulation Abstract To investigate the effect of carbon nanotubes (CNTs) on the sealing performance for nitrile rubber (NBR), a permeability and diffusion model was established that more accurately represented actual sealing. Applying molecular dynamics simulations were conducted, COMPASS force fields were used to calculate the diffusion coefficients, and the mean square displacement values of several molecules in the NBR and its nanocomposites (NBR/CNTs) were calculated. The results showed that the addition of CNTs reduced the diffusion coefficients for small molecules in the NBR materials and improved the sealing performance. Molecular dynamics ; Materials science ; Permeation ; Mean squared displacement ; Carbon nanotube ; Natural rubber ; Diffusion ; Composite material ; Nanocomposite ; Molecule ; Nitrile ; Nitrile rubber ; Nano- ; Computational chemistry ; Chemistry ; Membrane ; Thermodynamics ; Organic chemistry ; Physics Polymer Nanocomposites and Properties ; High voltage insulation and dielectric phenomena ; Polymer crystallization and properties
Authors: Ruqin Gao | Lu Pan | Yingrui Huang | Zhaoyang Wu | Bingtao Liu
Source: Nature Environment and Pollution Technology (article, 2021-12-01)
Field: Chemistry — Organic Chemistry

Adsorption Behavior of Hydroquinone by Diatomite-based Porous Ceramsite Diatomite-based porous ceramsite is a new kind of environmental material. In this study, ceramsite was prepared by wet grinding, a rolling-ball method, and high temperature-calcination using diatomite as the main raw material with the addition of a pore-forming agent and sintering assistant. X-ray diffraction, scanning electron microscopy, and mercury injection, were used to analyze the structure and characteristics of the prepared materials. Using hydroquinone as the target pollutant, the adsorption behavior of diatomite-based porous ceramsite was investigated. Results indicated that the diatomite-based porous ceramsite had a pore size ranging from 500 to 3000 nm, a specific surface area of 6.14 m2.g-1, and a porosity of 47.8%. When pH was 7, the removal rate and adsorption capacity of the hydroquinone by the diatomite-based porous ceramsite was 91.2% and 4.56 m2.g-1, respectively. In the adsorption process of hydroquinone by diatomite-based porous ceramsite, the diffusion of a liquid membrane was dominant, which could be better described by the quasi-first-order kinetic equation. The Langmuir and Koble-Corrigan equations had a higher fitting degree of data for the adsorption isotherms. The adsorption characteristics of the diatomite-based porous ceramsite are in accordance with the fixed-point adsorption of a single molecular layer and belong to a heterogeneous composite adsorption system. The correlation coefficient R2 and k value of hydroquinone adsorption by the diatomite-based porous ceramsite determined by the liquid film diffusion model were 0.848 and 0.0417, respectively. Adsorption ; Porosity ; Materials science ; Chemical engineering ; Hydroquinone ; Calcination ; Specific surface area ; Sintering ; Porosimetry ; Composite material ; Porous medium ; Chemistry ; Organic chemistry ; Catalysis Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Chromium effects and bioremediation
Authors: Sergei V. Kalinin | James Steffes | Yongtao Liu | Bryan D. Huey | Maxim Ziatdinov
Source: Nanotechnology (preprint, 2021-10-13)
Field: Materials Science — Materials Chemistry

Disentangling ferroelectric domain wall geometries and pathways in dynamic piezoresponse force microscopy via unsupervised machine learning Domain switching pathways in ferroelectric materials visualized by dynamic piezoresponse force microscopy (PFM) are explored via variational autoencoder, which simplifies the elements of the observed domain structure, crucially allowing for rotational invariance, thereby reducing the variability of local polarization distributions to a small number of latent variables. For small sampling window sizes the latent space is degenerate, and variability is observed only in the direction of a single latent variable that can be identified with the presence of domain wall. For larger window sizes, the latent space is 2D, and the disentangled latent variables can be generally interpreted as the degree of switching and complexity of domain structure. Applied to multiple consecutive PFM images acquired while monitoring domain switching, the polarization switching mechanism can thus be visualized in the latent space, providing insight into domain evolution mechanisms and their correlation with the microstructure. Piezoresponse force microscopy ; Poling ; Polarization (electrochemistry) ; Ferroelectricity ; Domain (mathematical analysis) ; Autoencoder ; Latent variable ; Materials science ; Biological system ; Computer science ; Artificial intelligence ; Mathematics ; Mathematical analysis ; Optoelectronics ; Chemistry ; Dielectric ; Deep learning ; Biology Ferroelectric and Piezoelectric Materials ; Ultrasonics and Acoustic Wave Propagation ; Acoustic Wave Resonator Technologies
Authors: Aline Trindade | Heveline Enzweiler | Nina Paula Gonçalves Salau
Source: Chemical Engineering Communications (article, 2021-12-06)
Field: Chemistry — Spectroscopy

New insights into reaction-diffusion kinetic coupling in the esterification of acetic acid with isopropanol over niobium pentoxide Three reaction-diffusion kinetic models were developed to explain the kinetics and the mass transfer of the esterification of acetic acid with isopropanol, over niobium pentoxide. The kinetic equations were defined by the pseudo-homogeneous, Eley-Rideal and Langmuir-Hinshelwood-Hougen-Watson models. Firstly, the effect of Nb2O5 calcination temperature was evaluated. Later, the effects of reaction temperature, stirring speed and catalyst loading on the reaction conversion were also evaluated. Method of lines was applied to solve the partial differential equations of the models. The kinetic parameters were estimated using a hybrid combination of particle swarm optimization and non-linear least squares algorithm. The performance of the models was evaluated by statistical metrics and Fisher’s test. Reaction tests showed that conversion increased at higher temperature and catalyst loading, however, it remained constant with increasing stirring speed. The conversion increased by around six times when the temperature was raised from 60 to 90 °C. An increase of 7.27% in the conversion was seen when increasing the catalyst loading from 5 to 6 g. Despite the very good models’ prediction, the reaction-diffusion model with LHHW kinetics was the more accurate to predict the heterogeneous esterification of acetic acid with isopropanol over niobium pentoxide according to the statistical analysis. Niobium pentoxide ; Niobium ; Diffusion ; Acetic acid ; Chemistry ; Kinetic energy ; Coupling (piping) ; Organic chemistry ; Inorganic chemistry ; Pentoxide ; Chemical engineering ; Materials science ; Thermodynamics ; Vanadium ; Metallurgy Analytical Chemistry and Chromatography ; Crystallization and Solubility Studies ; Microwave-Assisted Synthesis and Applications
Authors: Shorouk Shawky | Dalia R. Abd El‐Hafiz | Nasser H. Shalaby | S. Said | Maher Helmy Helal | Sahar K. Mohamed
Source: Materials Chemistry and Physics (article, 2021-12-16)
Field: Materials Science — Materials Chemistry

Vanadia nanoparticles encapsulated in mesoporous silica as a rattle-like structure for oxidation of dibenzothiophene: A kinetic study Dibenzothiophene ; Mesoporous material ; Adsorption ; Chemical engineering ; Materials science ; Catalysis ; Mesoporous silica ; Nanoparticle ; Oxidizing agent ; Sorption ; Amorphous solid ; Chemistry ; Organic chemistry ; Nanotechnology Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Mesoporous Materials and Catalysis
Authors: Xinwei Yang | Cheng Yang | Shujuan Hou | Yiqi Mao
Source: Journal of Mechanical Science and Technology (article, 2021-10-27)
Field: Materials Science — Biomaterials

Micromechanical modeling for viscoplastic properties of enzyme degradable semi-crystalline poly (ε-caprolactone) Crystallinity ; Materials science ; Caprolactone ; Homogenization (climate) ; Amorphous solid ; Viscoplasticity ; Chemical engineering ; Composite material ; Thermodynamics ; Polymer ; Chemistry ; Crystallography ; Constitutive equation ; Polymerization ; Engineering biodegradable polymer synthesis and properties ; Polymer Nanocomposites and Properties ; Polymer crystallization and properties
Authors: Laurynas Dagys | Vytautas Klimavičius | Martin Brodrecht | Gerd Buntkowsky | Vytautas Balevičius
Source: Journal of Physics and Chemistry of Solids (article, 2021-01-12)
Field: Chemistry — Spectroscopy

Cross-polarization kinetics and fractal nature of thermal equilibration in spin systems: From low-dimensional proton conductors to tripeptides Chemistry ; Kinetics ; Fractal ; Spins ; Chemical physics ; Tripeptide ; Thermodynamics ; Physics ; Condensed matter physics ; Amino acid ; Classical mechanics Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; Hydrogels: synthesis, properties, applications
Authors: Yasmin Khairy | F. Álvarez | Arantxa Arbe | Juan Colmenero
Source: Polymers (article, 2021-02-23)
Field: Materials Science — Materials Chemistry

Disentangling Self-Atomic Motions in Polyisobutylene by Molecular Dynamics Simulations We present fully atomistic molecular dynamics simulations on polyisobutylene (PIB) in a wide temperature range above the glass transition. The cell is validated by direct comparison of magnitudes computed from the simulation and measured by neutron scattering on protonated samples reported in previous works. Once the reliability of the simulation is assured, we exploit the information in the atomic trajectories to characterize the dynamics of the different kinds of atoms in PIB. All of them, including main-chain carbons, show a crossover from Gaussian to non-Gaussian behavior in the intermediate scattering function that can be described in terms of the anomalous jump diffusion model. The full characterization of the methyl-group hydrogen motions requires accounting for rotational motions. We show that the usually assumed statistically independence of rotational and segmental motions fails in this case. We apply the rotational rate distribution model to correlation functions calculated for the relative positions of methyl-group hydrogens with respect to the carbon atom at which they are linked. The contributions to the vibrational density of states are also discussed. We conclude that methyl-group rotations are coupled with the main-chain dynamics. Finally, we revise in the light of the simulations the hypothesis and conclusions made in previously reported neutron scattering investigations on protonated samples trying to address the origin of the dielectric β-process. Molecular dynamics ; Neutron scattering ; Gaussian ; Molecular physics ; Scattering ; Chemistry ; Proton ; Jump ; Rotational diffusion ; Atom (system on chip) ; Atomic physics ; Statistical physics ; Physics ; Computational chemistry ; Molecule ; Quantum mechanics Material Dynamics and Properties ; NMR spectroscopy and applications ; Earthquake Detection and Analysis
Authors: Rasel Ahmed | Santa Islam | Mohammad Abul Hossain
Source: American Journal of Physical Chemistry (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Characterization of Ethyl Violet Adsorption on Used Black Tea Leaves from Aquatic Environment: Kinetic, Isotherm and Thermodynamic Studies Ethyl violet (EV) is one of the common pollutants in industrial wastewaters. This study presents the kinetic, isotherm and thermodynamic characterization of the adsorptive removal of EV from aqueous solution by used black tea leaves (UBTL) as a low cost adsorbent. Batch adsorption experiments were performed to investigate the effects of initial dye concentration, solution pH and temperature on the adsorption kinetics. Experimental data were evaluated by inspecting the liner fitness of different kinetic model equations such as pseudo-first order, pseudo-second order, Elovich and Intra-particle diffusion models. The equilibrium amounts adsorbed at different equilibrium concentrations were determined from well fitted pseudo-second order kinetic plot to construct the adsorption isotherm. The maximum adsorption capacity, <i>q</i><sub>m</sub>=91.82 mg/g was determined from the well fitted Langmuir plot compared with Freundlich and Temkin plots. Thermodynamic parameters such as free energy change (∆<i>G</i><sub>ads</sub>), enthalpy change (∆<i>H</i><sub>ads</sub>) and entropy change (∆<i>S</i><sub>ads</sub>) of adsorption were determined from adsorption equilibrium constants at different temperatures. The values of thermodynamic parameters revealed that the adsorption of EV on UBTL was feasible, spontaneous and endothermic in nature leading to chemisorption. Again, the equilibrium amount adsorbed, calculated from pseudo-second order kinetic plots for different initial pH of solution was found to be minimum at neutral medium compared with acidic and basic media due to the amphoteric nature of Ethyl violet in aqueous solution and zero point charge of pH of UBTL. Adsorption ; Freundlich equation ; Chemistry ; Enthalpy ; Aqueous solution ; Endothermic process ; Thermodynamics ; Langmuir ; Chemisorption ; Langmuir adsorption model ; Kinetic energy ; Standard molar entropy ; Gibbs free energy ; Physical chemistry ; Physics Dye analysis and toxicity ; Analytical Chemistry and Chromatography ; Tea Polyphenols and Effects
Authors: Sulyani Fitri | Amri Yahya | Ahmad Sheikh | Mohd Ghazali | Is Fatimah | N Soliman | A Moustafa | S Ayob | N Othman | W Altowayti | F Khalid | N Bakar | M Tahir | E Soedjono | B Qiu | X Tao | H Wang | W Li | X Ding | H Chu | E Puglla | D Guaya | C Tituana | F Osorio | M Garca-Ruiz | J Yang | B Huang | M Lin | M Malovanyy | O Palamarchuk | I Trach | H Petruk | H Sakalova | K Soloviy | T Vasylinych | I Tymchuk | N Vronska | S Hussain | S Ali | J.-B Chai | P.-I Au | N Mubarak | M Khalid | W Ng | -Q Jagadish | P Walvekar | R Abdullah | E | I Fatimah | S Mao | M Gao | A Muhammad | A Shah | S Bilal | N Gray-Wannell | P Holliman | H Greenwell | E Delbos | S Hillier | ; Jaboska | S Lim | S Park | D Sohn | K Kumierek | A witkowski | E Wierzbicka | I Legocka | J Falcn | T Sawczen | I Aoki | M Barman | S Mahmood | R Augustine | A Hasan | S Thomas | K Ghosal | E.-H Jang | S Pack | I Kim | S Chung | X Zhu | X Fan | Y Wang | Q Zhai | M Hu | S Li | Y Jiang | K Jeamjumnunja | O Cheycharoen | N Phongzitthiganna | S Hannongbua | C Prasittichai | C Zou | J Liang | W Jiang
Source: Biointerface Research in Applied Chemistry (article, 2021-11-24)
Field: Materials Science — Biomaterials

Surface Functionalized Halloysite with N-[3-(Trimethoxysilyl)Propyl] Ethylenediamine for Chromium and Nickel Adsorption from Aqueous Solution In this study, -[3-(trimethoxysilyl)propyl] ethylenediamine - modified Indonesian natural halloysite was applied for Cr(III) and Ni(II) adsorption from aqueous solution. The studies include the physicochemical characterization of the synthesized material by using XRD, SEM, gas sorption analyzer, and FTIR analyses. Furthermore, the adsorption experiments were performed at a batch system for investigating the adsorption kinetics and thermodynamic. The results showed no significant changes in either the material crystallinity or specific surface area, but the changes of surface functional groups identified the anchored ammine modifier. Kinetic modeling showed pseudo-second-order model best fitted the experimental data for both adsorbents. Moreover, the thermodynamic studies represented the chemisorption interaction of modified halloysite with the adsorbate since the average adsorption enthalpy values are at 44.3 kJ/mol and 41.70 kJ/mol for Cr(III) and Ni(II), respectively. Adsorption ; Aqueous solution ; Halloysite ; Ethylenediamine ; Chemisorption ; Chromium ; Chemistry ; Enthalpy ; Crystallinity ; Sorption ; Fourier transform infrared spectroscopy ; Inorganic chemistry ; Nuclear chemistry ; Materials science ; Physical chemistry ; Chemical engineering ; Organic chemistry ; Thermodynamics Clay minerals and soil interactions ; Adsorption and biosorption for pollutant removal ; Iron oxide chemistry and applications
Authors: V. M. Kozenkov | V. V. Belyaev | Д. Н. Чаусов
Source: Liquid Crystals and their Application (article, 2021-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Thin Film Polarizers Based on Lyotropic Liquid Crystals and Photoanisotropic Materials: Properties and Technologies : 1 , . , . 2, 141980 , 2 , . , . 10, 105005 , 3 (), . -, . 6, 117198 , 4 . . . , . , . 38, 119991 , E-mail: Polarizer ; Materials science ; Lyotropic ; Lyotropic liquid crystal ; Liquid crystal ; Chemical engineering ; Liquid crystalline ; Optics ; Optoelectronics ; Physics ; Engineering ; Birefringence Liquid Crystal Research Advancements
Authors: M. Khalid Hossain | Manik Chandra Biswas | Rajesh Chanda | Mirza H. K. Rubel | Md Ishak Khan | Kenichi Hashizume
Source: Research Square (review, 2021-04-13)
Field: Materials Science — Materials Chemistry

Recent progress in the experimental and theoretical studies on the barium zirconate proton conductors: A review Abstract There have been significant developments of solid-state-ion conducting energy materials and perovskite-based oxides those exhibit excellent proton conduction at intermediate temperatures. In contrast to high-temperature oxygen ion-conducting oxides or low-temperature proton-conducting polymers, perovskite oxides have obtained distinguished attention because of their diversified structural aspects and potential applications. Highly stable and conductive electrolytes with improved electrochemical and thermochemical properties are in great demand in numerous fields such as portable electronics and transport systems, energy storage, fuel cells, etc. This review focuses on recent development in the proton-conducting performance of BaZrO 3 (BZO) energy materials. This study aims to integrate the fundamentals of proton conducting BZO perovskites in the prospect of the recent development in materials science and computational engineering. Therefore, in the first half of this review, the basic overview of the BZO perovskites structure, fundamentals of working principles, fabrication, and processing methods underlying the successful development of these materials with superior performance is discussed. The second part principally concentrates on the significant improvement towards higher conductive BZO perovskite fabrication with the help of theoretical studies via density functional theory (DFT) based first-principles calculation and molecular dynamics (MD) simulation followed by the prominent applications in low-temperature solid oxide fuel cells. The presented information on in-depth analysis of the physical properties of barium zirconate from experimental and theoretical studies will guide aspirants in further conducting research in this field near future. Electrical conductor ; Proton ; Barium ; Materials science ; Nanotechnology ; Physics ; Nuclear physics ; Composite material Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Thermal Expansion and Ionic Conductivity
Authors: Samuel Jaeho Shin | Ji Yong Kim | Sohee An | Moonjoo Kim | Minjee Seo | Su Yong Go | Hyunho Chung | MinKeun Lee | Min‐Gyeong Kim | Hong Geun Lee | Taek Dong Chung
Source:  (preprint, 2021-07-22)
Field: Chemistry — Electrochemistry

Thin-Layer Electroanalysis Microchip Reveals More about Electrochemical Reactions of Organic Compounds It is important but challenging to elucidate the electrochemical reaction mechanisms of organic compounds using electroanalytical methods. In this work, we exploited the advantages of classic thin-layer electrochemistry to develop a thin-layer electroanalysis microchip (TEAM). The TEAM provided better resolved voltammetric peaks than measurements under semi-infinite diffusion conditions. Importantly, because the analyte solution was mechanically isolated using a polyelectrolyte gel, rapid small-volume electrolysis allowed the accurate determination of the number of electrons transferred, n. The performance of the TEAM was validated using both voltammetry and coulometry of standard redox couples. Moreover, a spectroelectrochemical analysis of FM 1-43, an organic dye widely used in neuroscience, was successfully performed. Harnessing the analytical power of the TEAM, the electrochemical oxidation mechanisms of pivanilides and alkyltrifluoroborate salts were studied. Thus, the TEAM has the potential to provide invaluable mechanistic information and promote the rational design of electrosynthetic strategies. Coulometry ; Electrolysis ; Electrochemistry ; Analyte ; Redox ; Cyclic voltammetry ; Voltammetry ; Layer by layer ; Bioanalysis ; Nanotechnology ; Materials science ; Thin layer ; Layer (electronics) ; Chemistry ; Electrode ; Inorganic chemistry ; Chromatography ; Physical chemistry ; Electrolyte Electrochemical Analysis and Applications ; Conducting polymers and applications ; Electrochemical sensors and biosensors