jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhi Wan | Yading Xu | Ze Chang | Minfei Liang | Branko Šavija
Source: Construction and Building Materials (article, 2023-12-22)
Field: Materials Science — Polymers and Plastics

Automatic enhancement of vascular configuration for self-healing concrete through reinforcement learning approach Vascular self-healing concrete (SHC) has great potential to mitigate the environmental impact of the construction industry by increasing the durability of structures. Designing concrete with high initial mechanical properties by searching a specific arrangement of vascular structure is of great importance. Herein, an automatic optimization method is proposed to arrange vascular configuration for minimizing the adverse influence of vascular system through a reinforcement learning (RL) approach. A case study is carried out to optimize a concrete beam with 3 pores (representing a vascular network) positioned in the beam midspan within a design space of 40 possibilities. The optimization is performed by the interaction between RL agent and Abaqus simulation environment with the change of target properties as a reward signal. The results illustrates that the RL approach is able to automatically enhance the vascular arrangement of SHC given the fact that the 3-pore structures that have the maximum target mechanical property (i.e., peak load or fracture energy) are accessed for all of the independent runs. The RL optimization method is capable of identifying the structure with high fracture energy in the new optimization task for 4-pore concrete structure. Reinforcement ; Reinforcement learning ; Beam (structure) ; Durability ; Self-healing ; Computer science ; Property (philosophy) ; Materials science ; Structural engineering ; Artificial intelligence ; Composite material ; Engineering Polymer composites and self-healing ; Microbial Applications in Construction Materials ; Corrosion Behavior and Inhibition
Authors: Ghyzlane EL Haddoumi | Mariam Mansouri | Houda Bendani | Mohammed Walid Chemao-Elfihri | Jouhaina Kourou | Hanane Abbou | Lahcen Belyamani | Ilham Kandoussi | Azeddine Ibrahimi
Source: Bioinformatics and Biology Insights (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Selective Non-toxics Inhibitors Targeting DHFR for Tuberculosis and Cancer Therapy: Pharmacophore Generation and Molecular Dynamics Simulation Dihydrofolate reductase (DHFR) is a crucial enzyme that catalyzes the conversion of folic acid. Its reserved properties and significance in both human (h-DHFR) and mycobacterium (mt-DHFR) make it a challenging target for developing drugs against cancer and bacterial infections. Although methotrexate (MTX) is commonly used for cancer therapy and bacterial infections, it has a toxic profile. In this study, we aimed to identify selective and non-toxic inhibitors against h-DHFR and mt-DHFR using an in silico approach. From a data set of 8 412 inhibitors, 11 compounds passed the toxicity and drug-likeness tests, and their interaction with h-DHFR and mt-DHFR was studied by performing molecular docking. To evaluate the inhibitory activity of the compounds against mt-DHFR, five known reference ligands and the natural ligand (dihydrofolate) were used to generate a pharmacophoric map. Two potential selective inhibitors for mt-DHFR and h-DHFR were selected for further investigation using molecular dynamics for 100 ns. As a result, BDBM18226 was identified as the best compound selective for mt-DHFR, non-toxic, with five features listed in the map, with a binding energy of –9.6 kcal/mol. BDBM50145798 was identified as a non-toxic selective compound with a better affinity than MTX for h-DHFR. Molecular dynamics of the two best ligands suggest that they provide more stable, compact, and hydrogen bond interactions with the protein. Our findings could significantly expand the chemical space for new mt-DHFR inhibitors and provide a non-toxic alternative toward h-DHFR for the respective treatment of tuberculosis and cancer therapy. Dihydrofolate reductase ; Pharmacophore ; In silico ; Antifolate ; Chemistry ; Enzyme ; Biochemistry ; Biology ; Computational biology ; Cancer ; Antimetabolite ; Genetics ; Gene Quinazolinone synthesis and applications ; Cancer therapeutics and mechanisms ; Tuberculosis Research and Epidemiology
Authors: Maximilian Wolf | Georg K. H. Madsen | Théodoros Dimopoulos
Source: Materials Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Accelerated screening of Cu–Ga–Fe oxide semiconductors by combinatorial spray deposition and high-throughput analysis Platform for assessing opto-electronic materials through spray deposition of composition gradients coupled with (semi-)automatized SEM/EDS, XRD, and FTS measurements. Deposition (geology) ; Throughput ; Semiconductor ; Materials science ; Oxide ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Metallurgy ; Computer science ; Engineering ; Biology ; Telecommunications ZnO doping and properties ; Electronic and Structural Properties of Oxides ; Copper-based nanomaterials and applications
Authors: Hanifi Kebiroglu
Source: Journal of Physical Chemistry and Functional Materials (article, 2023-06-21)
Field: Chemistry — Spectroscopy

Investigation of Electronic and Spectroscopic Properties of Ca-Phosphosilicate molecule by Quantum Programming Computational chemistry methods were used to explore the molecular and atomic characteristics of the Ca-Phosphosilicate molecule, known as BioGlass. In this spectroscopic investigation, the active portions of the molecule were calculated using the Hartree-Fock (HF) technique with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis (FMO)que with the STO-3G basic set, the HOMO-LUMO energy range, and the electrophilic and nucleophilic regions with Frontier Molecular Orbital Analysis (FMO). The Fourier transform infrared (FTIR) spectroscopic technique was used to compute IR and FT-Raman. The structure of the molecules was established using nuclear magnetic resonance spectra. UV spectroscopy was used to establish the structure's region. The transition rates of density of state (DOS) were calculated. The charge distribution and molecular electrostatic potential (MEP) of a molecular system were identified. HOMO/LUMO ; Molecular orbital ; Chemistry ; Mulliken population analysis ; Molecule ; Computational chemistry ; Raman spectroscopy ; Electrophile ; Atomic orbital ; Physical chemistry ; Density functional theory ; Physics ; Organic chemistry Molecular spectroscopy and chirality ; Inorganic and Organometallic Chemistry ; Electrochemical Analysis and Applications
Authors: Tristan Madeleine | Nina Podoliak | Oleksandr Buchnev | Ingrid Membrillo Solis | Tetiana Orlova | Maria van Rossem | Malgosia Kaczmarek | G. D’Alessandro | Jacek Brodzki
Source: ACS Nano (article, 2023-12-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Topological Learning for the Classification of Disorder: An Application to the Design of Metasurfaces Structural disorder can improve the optical properties of metasurfaces, whether it is emerging from some large-scale fabrication methods or explicitly designed and built lithographically. For example, correlated disorder, induced by a minimum inter-nanostructure distance or by hyperuniformity properties, is particularly beneficial for light extraction. Inspired by topology, we introduce numerical descriptors to provide quantitative measures of disorder with universal properties, suitable to treat both uncorrelated and correlated disorder at all length scales. The accuracy of these topological descriptors is illustrated both theoretically and experimentally by using them to design plasmonic metasurfaces with controlled disorder that we then correlate to the strength of their surface lattice resonances. These descriptors are an example of topological tools that can be used for the fast and accurate design of disordered structures or as aid in improving their fabrication methods. Uncorrelated ; Lattice (music) ; Fabrication ; Topology (electrical circuits) ; Nanostructure ; Computer science ; Materials science ; Nanotechnology ; Physics ; Mathematics Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Plasmonic and Surface Plasmon Research
Authors: Khaled Mohammed AlHarmoodi | Amir Hussain Idrisi | Abdel‐Hamid I. Mourad | Basim Abu‐Jdayil
Source: Polymers (article, 2023-02-17)
Field: Materials Science — Polymers and Plastics

Utilization of Mechanically Recycled Carbon Fibers in Vinyl Ester Composites As we enter the twenty-first century, the aviation sector is expected to thrive as flying becomes the primary mode of transportation between states or nations. With such a demand, there is a corresponding need to manufacture aircraft components. The study focused on recycling carbon fiber composites received from the STRATA company, which were cut-off/waste material generated during the manufacture of airplane components. The cut-offs were then reduced to powder form using a standard face milling machine in three sizes (90, 150, and 250 µm). After, the powder was utilized to fabricate vinyl ester composites with four weight percentages (10%, 20%, 30%, and 40%). The results demonstrate that the tensile strength of all composites had risen by 30.2%, 21.3%, and 17.6% for 90, 150, and 250 µm respective with the addition of 20 wt% of reinforcement. Furthermore, subsequently decreased with the additional reinforcement for all particle sizes. The compressive strength increased by 30% from 187.5 MPa to 244 MPa with 10 wt% of recycled carbon powder composite of 90μm particle size. However, samples prepared with 150 μm and 250 μm fiber size show approximately 17% and 1% increase in the compression strength with the addition of 10wt% of recycled carbon powder. A similar trend was observed for the flexural strength with an highest increase of 9% for 90 µm particle size with addition of 20 wt% reinforcement. Nonetheless, the SEM images revealed that the fiber-matrix bonding was weak, proved through the clean pullout fibers at the fracture surfaces. Materials science ; Composite material ; Ultimate tensile strength ; Vinyl ester ; Compressive strength ; Flexural strength ; Particle size ; Composite number ; Fiber ; Reinforcement ; Izod impact strength test ; Carbon fibers ; Vinyl alcohol ; Polymer Natural Fiber Reinforced Composites ; Fiber-reinforced polymer composites ; Tribology and Wear Analysis
Authors: A. De Backer | A. Souidi | E.A. Hodille | Emmanuel Autissier | Cécile Genevois | Farah Haddad | Antonin Della Noce | Christophe Domain | Charlotte Becquart | M.F. Barthe
Source:  (preprint, 2023-01-06)
Field: Materials Science — Materials Chemistry

Multi-Objective Optimization of the Nanocavities Diffusion in Irradiated Metals Materials in fission reactors or fusion tokamaks are exposed to neutron irradiation, which creates defects in the microstructure. With time, depending on the temperature, defects diffuse and form, among others, nanocavities, altering the material performance. The goal of this work is to determine the diffusion properties of the nanocavities in tungsten. We combine (i) a systematic experimental study in irradiated samples annealed at different temperatures up to 1800 K (the created nanocavities diffuse, and their coalescence is studied by transmission electron microscopy); (ii) our object kinetic Monte Carlo model of the microstructure evolution fed by a large collection of atomistic data; and (iii) a multi-objective optimization method (using model inversion) to obtain the diffusion of nanocavities, input parameters of our model, from the comparison with the experimental observations. We simplify the multi-objective function, proposing a projection into the parameter space. Non-dominated solutions are revealed: two &ldquo;valleys&rdquo; of minima corresponding to the nanocavities density and size objectives, respectively, which delimit the Pareto optimal solution. These &ldquo;valleys&rdquo; are found to be the upper and lower uncertainties on the diffusion beyond the uncertainties on the experimental and simulated results. The nanocavity diffusion can be split in three domains: the mono vacancy and small vacancy clusters, for which atomistic models are affordable, the small nanocavities for which our approach is decisive, and the nanocavities larger than 1.5 nm for which the classical surface diffusion theory is valid. Materials science ; Microstructure ; Vacancy defect ; Diffusion ; Kinetic Monte Carlo ; Coalescence (physics) ; Molecular physics ; Tungsten ; Irradiation ; Monte Carlo method ; Chemical physics ; Computational physics ; Condensed matter physics ; Thermodynamics ; Chemistry ; Physics ; Nuclear physics ; Composite material ; Metallurgy Fusion materials and technologies ; Nuclear Materials and Properties ; High-Temperature Coating Behaviors
Authors: Taek Jung Kim | Min Yong Jeong | Myung Joon Han
Source: iScience (article, 2023-04-19)
Field: Materials Science — Materials Chemistry

First principles investigation of screened Coulomb interaction and electronic structure of low-temperature phase TaS2 By means of <i>ab initio</i> computation schemes, we examine the electronic screening, Coulomb interaction strength, and the electronic structure of a quantum spin liquid candidate monolayer TaS2 in its low-temperature commensurate charge-density-wave phase. Not only local (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>U</mml:mi></mml:mrow></mml:math>) but non-local (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>V</mml:mi></mml:mrow></mml:math>) correlations are estimated within random phase approximation based on two different screening models. Using GW + EDMFT (GW plus extended dynamical mean-field theory) method, we investigate the detailed electronic structure by increasing the level of non-local approximation from DMFT (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>V</mml:mi><mml:mo>=</mml:mo><mml:mn>0</mml:mn></mml:mrow></mml:math>) to EDMFT and GW + EDMFT. Coulomb ; Chemical physics ; Electronic structure ; Phase (matter) ; Nanotechnology ; Chemistry ; Physics ; Materials science ; Condensed matter physics ; Quantum mechanics MXene and MAX Phase Materials ; Metal and Thin Film Mechanics ; 2D Materials and Applications
Authors: Milan Avila Clasen | Max Ruwolt | Louise Ulrich Kurt | Fábio C. Gozzo | Shuai Wang | Tao Chen | Paulo C. Carvalho | Diogo Borges Lima | Fan Liu
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-12-02)
Field: Chemistry — Spectroscopy

PROTEOME-SCALE RECOMBINANT STANDARDS AND A ROBUST HIGH-SPEED SEARCH ENGINE TO ADVANCE CROSS-LINKING MS-BASED INTERACTOMICS A bstract Advancing data analysis tools for proteome-wide cross-linking mass spectrometry (XL-MS) requires ground-truth standards that mimic biological complexity. Here, we develop wellcontrolled XL-MS standards comprising hundreds of recombinant proteins that are systematically mixed for cross-linking. We use one standard dataset to guide the development of Scout, a search engine for XL-MS with MS-cleavable cross-linkers. Using other, independent datasets from our standards as well as published datasets, we benchmark the performance of Scout and existing XL-MS software. This demonstrates that Scout offers the best combination of speed, sensitivity, and false-discovery rate control. These results illustrate how our large recombinant standards can support the development of XL-MS analysis tools and evaluation of XL-MS results. Benchmark (surveying) ; Proteome ; Computer science ; Recombinant DNA ; Sensitivity (control systems) ; Data mining ; Scale (ratio) ; Computational biology ; Chemistry ; Engineering ; Bioinformatics ; Biology ; Geography ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Ciara Conway | Markus Weber | Allison Ferranti | Jan‐Christoph Wolf | Christoph Haisch
Source: Drug Testing and Analysis (article, 2023-12-28)
Field: Chemistry — Spectroscopy

Rapid desorption and analysis for illicit drugs and chemical profiling of fingerprints by SICRIT ion source Forensic analysis can encompass a wide variety of analytes from biological samples including DNA, blood, serum, and fingerprints to synthetic samples like drugs and explosives. In order to analyze this variety, there are various sample preparation techniques, which can be time-consuming and require multiple analytical instruments. With recent advancements in ambient ionization mass spectrometry (MS), plasma-based dielectric barrier discharge ionization (DBDI) sources have demonstrated to cover a wide range of these analytes. The flow-through design of this source also allows for easy connection to a thermal desorption type of sample introduction. We present an in-house built thermal desorption device where the sample is introduced via a glass slide, which gets heated and transferred to the DBDI-MS with nitrogen for identification and semi-quantification. Using a glass slide as an inexpensive sampling device, detection limits as low as 20 pg for fentanyl are demonstrated. Additionally, a very precise (>96% accuracy) identification of persons based on the chemical profile of their fingerprints is possible, establishing a direct analytical link of the drug trace to the individual in one measurement. We compared the DAG, TAG, sterol, and (semi-)volatile region of the averaged fingerprint spectra over multiple days, showing the best model accuracy for identification based on the DAG region. The combination of thermal desorption and DBDI-MS minimized sample preparation, leading to an ultrasensitive and rapid analysis of illicit drug traces and the identification of underlying personas based on fingerprints. Thermal desorption ; Analyte ; Ambient ionization ; DART ion source ; Ion-mobility spectrometry ; Sample preparation ; Mass spectrometry ; Analytical Chemistry (journal) ; Chemistry ; Chromatography ; Desorption ; Ionization ; Chemical ionization ; Ion Mass Spectrometry Techniques and Applications ; Forensic Fingerprint Detection Methods ; Analytical chemistry methods development
Authors: Tiziana Biasutti | Daniela Rigamonti | Emanuele Casciaro | Antonio Mattia Grande | Paolo Bettini
Source: Bioinspiration & Biomimetics (article, 2023-11-29)
Field: Materials Science — Materials Chemistry

Hingeless arm for space robotics actuated through shape memory alloys Operating outside the spacecraft via remotely controlled structures is an important opportunity in different space applications. The research in this area is focused on designing robots that are sufficiently flexible to allow inspection in locations where access is difficult or impossible for astronauts, while minimizing weight and bulk. The purpose of the research is to design a borescope for space applications with no hinges or other mechanisms, exploiting biomimetic design concepts. This is pursued by giving to the borescope a backbone exoskeleton provided by a continuous structure made of fibre reinforced composite material and using NiTi wires as tendons, taking advantage of their low weight and dimensions, which allow them to be embedded between the composite layers during the lamination process. After a study of the state of the art of flexible structures, concentrated in the medical and robotic fields, the research work unfolded in two phases. In the first design phase, several composite layup solutions were considered and analysed using finite element models, leading to the definition of the borescope geometrical parameters and to an initial estimate of the displacements that can be achieved. In the second experimental phase, seven prototypes were produced and tested, with one or more wires, to validate the design and to search for a configuration that can be actuated in different directions. The borescope prototypes resulted flexible enough to achieve an extended degree of bending and at the same time sufficiently rigid to allow complete rearm of the NiTi wires. The numerical and experimental study led to the definition of the design parameters, the number of wires, and the manufacturing technique to integrate NiTi actuators. Process (computing) ; Mechanical engineering ; Shape-memory alloy ; Composite number ; Bending ; Robotics ; Hinge ; Finite element method ; Robotic arm ; Robot ; Structural engineering ; Computer science ; Engineering ; Artificial intelligence ; Algorithm Shape Memory Alloy Transformations ; Soft Robotics and Applications
Authors: Kannapot Kaewsorn | Thitima Phanomsophon | Pisut Maichoon | Dharma Raj Pokhrel | Pimpen Pornchaloempong | Warawut Krusong | Panmanas Sirisomboon | Munehiro Tanaka | Takayuki Kojima
Source: Foods (article, 2023-12-18)
Field: Chemistry — Analytical Chemistry

Modeling Textural Properties of Cooked Germinated Brown Rice Using the near-Infrared Spectra of Whole Grain If a non-destructive and rapid technique to determine the textural properties of cooked germinated brown rice (GBR) was developed, it would hold immense potential for the enhancement of the quality control process in large-scale commercial rice production. We combined the Fourier transform near-infrared (NIR) spectral data of uncooked whole grain GBR with partial least squares (PLS) regression and an artificial neural network (ANN) for an evaluation of the textural properties of cooked germinated brown rice (GBR); in addition, data separation and spectral pretreatment methods were investigated. The ANN was outperformed in the evaluation of hardness by a back extrusion test of cooked GBR using the smoothing combined with the standard normal variate pretreated NIR spectra of 188 whole grain samples in the range of 4000–12,500 cm−1. The calibration sample set was separated from the prediction set by the Kennard–Stone method. The best ANN model for hardness, toughness, and adhesiveness provided R2, r2, RMSEC, RMSEP, Bias, and RPD values of 1.00, 0.94, 0.10 N, 0.77 N, 0.02 N, and 4.3; 1.00, 0.92, 1.40 Nmm, 9.98 Nmm, 1.6 Nmm, and 3.5; and 0.97, 0.91, 1.35 Nmm, 2.63 Nmm, −0.08 Nmm, and 3.4, respectively. The PLS regression of the 64-sample KDML GBR group and the 64-sample GBR group of various varieties provided the optimized models for the hardness of the former and the toughness of the latter. The hardness model was developed by using 5446.3–7506 and 4242.9–4605.4 cm−1, which included the amylose vibration band at 6834.0 cm−1, while the toughness model was from 6094.3 to 9403.8 cm−1 and included the 6834.0 and 8316.0 cm−1 vibration bands of amylose, which influenced the texture of the cooked rice. The PLS regression models for hardness and toughness had the r2 values of 0.85 and 0.82 and the RPDs of 2.9 and 2.4, respectively. The ANN model for the hardness, toughness, and adhesiveness of cooked GBR could be implemented for practical use in GBR production factories for product formulation and quality assurance and for further updating using more samples and several brands to obtain the robust models. Partial least squares regression ; Brown rice ; Whole grains ; Mathematics ; Food science ; Analytical Chemistry (journal) ; Chemistry ; Materials science ; Statistics ; Chromatography Spectroscopy and Chemometric Analyses ; Food composition and properties ; GABA and Rice Research