jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhe Wang | Fan Zhao | Yue Ma | Rui Xia | Fenghui Han
Source: Aerospace (article, 2023-04-25)
Field: Materials Science — Materials Chemistry

Performance Analysis and Design of Direct Ammonia Fuel Tubular Solid Oxide Fuel Cell for Shipborne Unmanned Aerial Vehicles Ammonia is being considered as a promising alternative to hydrogen fuel in solid oxide fuel cells (SOFCs) due to its stability and ease of storage and transportation. This study investigates the feasibility of using ammonia fuel in a tubular SOFC for shipborne unmanned aerial vehicles (UAVs). The paper develops a 3D model of a tubular-anode-supported SOFC single cell and conducts numerical simulations to analyze the impact of different operating conditions on SOFC performance. The study optimizes the SOFC’s performance by adjusting its working parameters and overall structure, revealing that increasing temperature and porosity enhance performance, but excessively high values can cause deterioration and instability in the cell. The study also finds that the cathode-supported (CS)-SOFC outperforms the anode-supported (AS)-SOFC, mainly due to its thicker cathode layer, providing better sealing and oxygen supply, resulting in a more uniform current density distribution. The paper provides valuable insights into the potential use of ammonia fuel for shipborne UAVs and offers a foundation for future research and development in the field of SOFCs. The results indicate that increasing the temperature and porosity of the SOFC can enhance battery performance, but excessive values can cause deterioration and instability in the cell. The study also highlights the impact of different operating conditions on SOFC performance, with a significant performance improvement observed in the range of 0.6–0.8 V. Additionally, the CS-SOFC outperforms the AS-SOFC due to its thicker cathode layer, but both have significant potential for development. Anode ; Cathode ; Solid oxide fuel cell ; Materials science ; Operating temperature ; Porosity ; Oxide ; Ammonia ; Fuel cells ; Environmental science ; Hydrogen ; Process engineering ; Automotive engineering ; Nuclear engineering ; Chemical engineering ; Composite material ; Engineering ; Electrical engineering ; Electrode ; Chemistry ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science ; Fuel Cells and Related Materials
Authors: Alberto Frisa-Rubio | María Campo-Valera | Marcel Mallah | Gonzalo Murillo-Ciordia | Ignacio Rodríguez‐Rodríguez
Source: IEEE Access (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

A Novel Combined Design of Vessel and Resonant Cavity for Microwave Multi-Frequency Heating Chemical Reactor Using Antennas as Applicators In this work a new design concept in the field of microwave heating assisted chemical reactors is proposed focusing on two main innovations. The first one consists in combining the resonant cavity and the vessel in the same volume, improving the durability of the system by using a metallic material for the vessel. The second consists of integrating antennas as applicator ports for energy transmission from the magnetron into the cavity, instead of waveguides, allowing greater design flexibility in terms of cavity and system dimensions. In this work, a microwave reactor with four electromagnetic energy emitting antennas is optimized. This innovation is evaluated by means of a simulation model that solves the finite element method (FEM) using the commercial software COMSOL Multiphysics coupling radio frequency and heat transfer physics. Within this work, simulations have demonstrated the microwave heating process in the configured chemical reactor where the implementation of standard waveguides would not be possible due to the incompatible size required in the selected diameter dimension for 106 litres. Therefore, the results achieved lay the foundation for the construction of a microwave reactor intended to drive the industrial process of chemical recycling of polymers on a large industrial scale. Multiphysics ; Microwave ; Finite element method ; Radio frequency ; Antenna (radio) ; Materials science ; Mechanical engineering ; Coupling (piping) ; Microwave cavity ; Acoustics ; Nuclear engineering ; Computer science ; Engineering ; Electrical engineering ; Physics ; Telecommunications Microwave-Assisted Synthesis and Applications
Authors: Sandra Varnaitė‐Žuravliova | Natalja Savest | Julija Baltušnikaitė‐Guzaitienė | Aušra Abraitienė | Andres Krumme
Source: Materials (article, 2023-12-27)
Field: Materials Science — Biomaterials

The Investigation of the Production of Salt-Added Polyethylene Oxide/Chitosan Nanofibers The influence of different concentrations of salt-added polyethylene oxide (PEO) on the spinnability of chitosan (CS)/PEO + NaCl blends that could be used as a component part of filters for water treatment or nanofiber membranes as well as for medical applications was investigated in this study. The morphological properties of manufactured nanofibers were analyzed as well. It was determined that an increase of PEO concentration resulted mostly in thin and round nanofibers formed during electrospinning, but the manufacturing process became complex, because many wet fibers reached the collector while spinning. Also, it was noticed that the salt was not dissolved completely in the polymer solutions and some crystals were seen in the SEM images of manufactured fiber mats. However, the addition of salt resulted in lower viscosity and better conductivity of solution and fiber mats as well. The opposite effect was observed as the concentration of PEO was increased. The orientation of produced nanofibers as well as their diameter were analyzed with commercially available software. It was determined that the results obtained by software and microscopically are repeatable. The difference among the results of diameter calculated with software and taken by microscope varied from 0% to approximately 12%. The FTIR analyses indicated that alterations in polymer concentrations or the addition of salt did not induce any discernible changes in the chemical composition or nature of the materials under investigation. The sodium chloride present in the solutions enhanced electrical properties and increased conductivity values more than 50 times for PEO solutions and six times for CS/PEO blend solutions, compared to conductivity values of solutions without salt. To assess the thermal characteristics of the PEO/CS blend nanofibers, measurements using a differential scanning calorimeter (DSC) to determine melting (Tm) and crystallization (Tc) temperatures, as well as specific heat capacities were conducted. These parameters were derived from the analysis of endothermic and exothermic peaks observed in the DSC data. It showed that all produced nanofibers were semicrystalline. Nanofiber ; Materials science ; Spinning ; Chitosan ; Electrospinning ; Chemical engineering ; Fiber ; Salt (chemistry) ; Fourier transform infrared spectroscopy ; Polymer ; Polyethylene ; Composite material ; Chemistry ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Zaka Ullah | Muath Al‐Hasan | Ismail Ben Mabrouk | Muhammad Junaid | Fawad Sheikh
Source: Computers, materials & continua/Computers, materials & continua (Print) (article, 2023-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

2D MXene Ti3C2Tx Enhanced Plasmonic Absorption in Metasurface for Terahertz Shielding With the advancement of technology, shielding for terahertz (THz) electronic and communication equipment is increasingly important. The metamaterial absorption technique is mostly used to shield electromagnetic interference (EMI) in THz sensing technologies. The most widely used THz metamaterial absorbers suffer from their narrowband properties and the involvement of complex fabrication techniques. Materials with multifunctional properties, such as adjustable conductivity, broad bandwidth, high flexibility, and robustness, are driving future development to meet THz shielding applications. In this article, a theoretical simulation approach based on finite difference time domain (FDTD) is utilized to study the absorption and shielding characteristics of a two-dimensional (2D) MXene Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> metasurface absorber in the THz band. The proposed metamaterial structure is made up of a square-shaped array of MXene that is 50 nm thick and is placed on top of a silicon substrate. The bottom surface of the silicon is metalized with gold to reduce the transmission and ultimately enhance the absorption at 1–3 THz. The symmetric adjacent space between the MXene array results in a widening of bandwidth. The proposed metasurface achieves 96% absorption under normal illumination of the incident source and acquires an average of 25 dB shielding at 1 THz bandwidth, with the peak shielding reaching 65 dB. The results show that 2D MXene-based stacked metasurfaces can be proven in the realization of low-cost devices for THz shielding and sensing applications. Terahertz radiation ; Electromagnetic shielding ; Materials science ; Optoelectronics ; Metamaterial ; Metamaterial absorber ; Finite-difference time-domain method ; Optics ; Bandwidth (computing) ; Absorption (acoustics) ; Telecommunications ; Computer science ; Physics ; Tunable metamaterials Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Hyun Park | Ruijie Zhu | E. A. Huerta | Santanu Chaudhuri | Emad Tajkhorshid | Donny Cooper
Source: Machine Learning Science and Technology (article, 2023-05-10)
Field: Materials Science — Materials Chemistry

End-to-end AI framework for interpretable prediction of molecular and crystal properties Abstract We introduce an end-to-end computational framework that allows for hyperparameter optimization using the DeepHyper library, accelerated model training, and interpretable AI inference. The framework is based on state-of-the-art AI models including CGCNN , PhysNet , SchNet , MPNN , MPNN-transformer , and TorchMD-NET . We employ these AI models along with the benchmark QM9 , hMOF , and MD17 datasets to showcase how the models can predict user-specified material properties within modern computing environments. We demonstrate transferable applications in the modeling of small molecules, inorganic crystals and nanoporous metal organic frameworks with a unified, standalone framework. We have deployed and tested this framework in the ThetaGPU supercomputer at the Argonne Leadership Computing Facility, and in the Delta supercomputer at the National Center for Supercomputing Applications to provide researchers with modern tools to conduct accelerated AI-driven discovery in leadership-class computing environments. We release these digital assets as open source scientific software in GitLab, and ready-to-use Jupyter notebooks in Google Colab. Supercomputer ; Computer science ; Benchmark (surveying) ; National laboratory ; Inference ; Computational science ; Artificial intelligence ; Machine learning ; Parallel computing ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Xuefei Yan | Xiangyue Cui | Bowen Wang | Hejin Yan | Yongqing Cai | Qingqing Ke
Source: iScience (article, 2023-04-28)
Field: Materials Science — Materials Chemistry

Surface asymmetry induced turn-overed lifetime of acoustic phonons in monolayer MoSSe Recent successful growth of asymmetric transition metal dichalcogenides via accurate manipulation of different chalcogen atoms in top and bottom surfaces demonstrates exotic electronic and chemical properties in such Janus systems. Within the framework of density functional perturbation theory, anharmonic phonon properties of monolayer Janus MoSSe sheet are explored. By considering three-phonons scattering, out-of-plane flexural acoustic (ZA) mode tends to undergo a stronger phonon scattering than transverse acoustic (TA) mode and the longitudinal acoustic (LA) mode with phonon lifetime of ZA (1.0 ps) < LA (23.8 ps) < TA (25.8 ps). This is sharply different from the symmetric MoS<sub>2</sub> where flexural ZA mode has the weakest anharmonicity and is least scattered. Moreover, utilizing non-equilibrium Green function method, ballistic thermal conductance at room temperature is found to be around 0.11 nWK<sup>-1</sup>nm<sup>-2</sup>, lower than that of MoS<sub>2</sub>. Our work highlights intriguing phononic properties of such MoSSe Janus layers associated with asymmetric surfaces. Phonon ; Anharmonicity ; Condensed matter physics ; Monolayer ; Materials science ; Scattering ; Janus ; Chalcogen ; Transverse plane ; Phonon scattering ; Nanotechnology ; Physics ; Chemistry ; Optics ; Crystallography 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Orion Dollar | Nisarg Joshi | Jim Pfaendtner | David A. C. Beck
Source: The Journal of Physical Chemistry A (article, 2023-09-05)
Field: Materials Science — Materials Chemistry

Efficient 3D Molecular Design with an E(3) Invariant Transformer VAE This work introduces a three-dimensional (3D) invariant graph-to-string transformer variational autoencoders (VAE) (Vagrant) for generating molecules with accurate density functional theory (DFT)-level properties. Vagrant learns to model the joint probability distribution of a 3D molecular structure and its properties by encoding molecular structures into a 3D-aware latent space. Directed navigation through this latent space implicitly optimizes the 3D structure of a molecule, and the latent embedding can be used to condition a generative transformer to predict the candidate structure as a one-dimensional (1D) sequence. Additionally, we introduce two novel sampling methods that exploit the latent characteristics of a VAE to improve performance. We show that our method outperforms comparable 3D autoregressive and diffusion methods for predicting quantum chemical property values of novel molecules in terms of both sample quality and computational efficiency. Embedding ; Computer science ; Autoregressive model ; Algorithm ; Transformer ; Molecular graph ; Artificial intelligence ; Pattern recognition (psychology) ; Theoretical computer science ; Graph ; Mathematics ; Voltage ; Physics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Xavier Bidault | Santanu Chaudhuri
Source: Molecules (article, 2023-05-31)
Field: Chemistry — Physical and Theoretical Chemistry

How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals? Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of high accuracy, especially when polymorphs are involved. We used dispersion-corrected density functional theory (DFT-D) to assess the capabilities of an evolutionary algorithm (EA) for the crystal structure prediction (CSP) of well-known but challenging high-energy molecular crystals (HMX, RDX, CL-20, and FOX-7). While providing the EA with the experimental conformation of the molecule quickly re-discovers the experimental packing, it is more realistic to start instead from a naïve, flat, or neutral initial conformation, which reflects the limited experimental knowledge we generally have in the computational design of molecular crystals. By doing so, and using fully flexible molecules in fully variable unit cells, we show that the experimental structures can be predicted in fewer than 20 generations. Nonetheless, one must be aware that some molecular crystals have naturally hindered evolutions, requiring as many attempts as there are space groups of interest to predict their structures, and some may require the accuracy of all-electron calculations to discriminate between closely ranked structures. To save resources in this computationally demanding process, we showed that a hybrid xTB/DFT-D approach could be considered in a subsequent study to push the limits of CSP beyond 200+ atoms and for cocrystals. Crystal structure prediction ; Crystal (programming language) ; Molecule ; Maxima and minima ; Density functional theory ; Ab initio ; Molecular dynamics ; Chemical physics ; Crystal structure ; Materials science ; Computational chemistry ; Crystallography ; Chemistry ; Statistical physics ; Physics ; Computer science ; Mathematics Crystallography and molecular interactions ; Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Masaru Kondo | H. D. P. Wathsala | Kazunori Ishikawa | Daisuke Yamashita | Takeshi Miyazaki | Yoji Ohno | Hiroaki Sasai | Takashi Washio | Shinobu Takizawa
Source: Molecules (article, 2023-07-03)
Field: Chemistry — Organic Chemistry

Bayesian Optimization-Assisted Screening to Identify Improved Reaction Conditions for Spiro-Dithiolane Synthesis Bayesian optimization (BO)-assisted screening was applied to identify improved reaction conditions toward a hundred-gram scale-up synthesis of 2,3,7,8-tetrathiaspiro[4.4]nonane (<b>1</b>), a key synthetic intermediate of 2,2-bis(mercaptomethyl)propane-1,3-dithiol [tetramercaptan pentaerythritol]. Starting from the initial training set (ITS) consisting of six trials sampled by random screening for BO, suitable parameters were predicted (78% conversion yield of spiro-dithiolane <b>1</b>) within seven experiments. Moreover, BO-assisted screening with the ITS selected by Latin hypercube sampling (LHS) further improved the yield of <b>1</b> to 89% within the eight trials. The established conditions were confirmed to be satisfactory for a hundred grams scale-up synthesis of <b>1</b>. Yield (engineering) ; Scale (ratio) ; Chemistry ; Materials science Organic Chemistry Cycloaddition Reactions ; Chemical Synthesis and Reactions ; Machine Learning in Materials Science
Authors: Anokhi Shah | Michael J. Taylor | Giulia Molinaro | Sellamuthu Anbu | Margaux Verdu | L. RaShae Jennings | Iuliia Mikulska | Sofía Díaz‐Moreno | Hassane El Mkami | Graham Smith | Melanie M. Britton | Janet E. Lovett | Anna F. A. Peacock
Source: Proceedings of the National Academy of Sciences (article, 2023-06-26)
Field: Materials Science — Materials Chemistry

Design of the elusive proteinaceous oxygen donor copper site suggests a promising future for copper for MRI contrast agents We report the preparation and spectroscopic characterization of a highly elusive copper site bound exclusively to oxygen donor atoms within a protein scaffold. Despite copper generally being considered unsuitable for use in MRI contrast agents, which in the clinic are largely Gd(III) based, the designed copper coiled coil displays relaxivity values equal to, or superior than, those of the Gd(III) analog at clinical field strengths. The creation of this new-to-biology proteinaceous CuO<sub>x</sub>-binding site demonstrates the power of the de novo peptide design approach to access chemistry for abiological applications, such as for the development of MRI contrast agents. Copper ; Contrast (vision) ; Peptide ; Chemistry ; Biophysics ; Biochemistry ; Biology ; Computer science ; Organic chemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Electron Spin Resonance Studies
Authors: Uriel Fernando Carreño Sayago | Vladimir Ballesteros Ballesteros
Source: Polymers (review, 2023-10-05)
Field: Materials Science — Biomaterials

Recent Advances in the Treatment of Industrial Wastewater from Different Celluloses in Continuous Systems There are numerous studies on water care methods featured in various academic and research journals around the world. One research area is cellulose residue coupled with continuous systems to identify which are more efficient and easier to install. Investigations have included mathematical design models that provide methods for developing and commissioning industrial wastewater treatment plants, but nothing is provided on how to size and start these treatment systems. Therefore, the objective is to determine recent advances in the treatment of industrial wastewater from different celluloses in continuous systems. The dynamic behavior of the research results with cellulose biomasses was analyzed with the mass balance model and extra-particle and intraparticle dispersion, evaluating adsorption capacities, design variables, and removal constants, and making a size contribution for each cellulose analyzed using adsorption capacities. A mathematical model was also developed that feeds on cellulose reuse, determining new adsorption capacities and concluding that the implementation of cellulose waste treatment systems has a high feasibility due to low costs and high adsorption capacities. Furthermore, with the design equations, the companies themselves could design their systems for the treatment of water contaminated with heavy metals with cellulose. Adsorption ; Cellulose ; Wastewater ; Process engineering ; Industrial wastewater treatment ; Sewage treatment ; Reuse ; Waste management ; Environmental science ; Computer science ; Chemical engineering ; Chemistry ; Environmental engineering ; Engineering ; Organic chemistry Advanced Cellulose Research Studies ; Adsorption and biosorption for pollutant removal
Authors: Heather C. Hayes | Louis Y. P. Luk
Source: Scientific Reports (article, 2023-01-23)
Field: Chemistry — Organic Chemistry

Investigating the effects of cyclic topology on the performance of a plastic degrading enzyme for polyethylene terephthalate degradation Agitation is a commonly encountered stress for enzymes during all stages of production and application, but investigations that aim to improve their tolerance using topological engineering have yet to be reported. Here, the plastic-degrading enzyme IsPETase was cyclized in a range of topologies including a cyclic monomer, cyclic dimer and catenane using SpyTag/SpyCatcher technologies, and their tolerance towards different stresses including mechanical agitation was investigated. The cyclic dimer and catenane topologies were less susceptible to agitation-induced inactivation resulting in enhancement of polyethylene terephthalate (PET) degradation. While contrary to conventional belief, cyclic topologies did not improve tolerance of IsPETase towards heat or proteolytic treatment, the close proximity of active sites in the dimeric and catenane variants was found to enhance PET conversion into small soluble products. Together, these findings illustrate that it is worthwhile to explore the topology engineering of enzymes used in heterogeneous catalysis as it improves factors that are often overlooked in homogeneous catalysis studies. Polyethylene terephthalate ; Dimer ; Degradation (telecommunications) ; Catenane ; Topology (electrical circuits) ; Network topology ; Materials science ; Polyethylene ; Enzyme ; Homogeneous ; Catalysis ; Chemistry ; Computer science ; Organic chemistry ; Mathematics ; Composite material ; Molecule Click Chemistry and Applications ; Biochemical and Structural Characterization ; Enzyme Catalysis and Immobilization