jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rafael M. Motta | Gabriel L. C. de Souza
Source: Research Square (preprint, 2023-02-02)
Field: Chemistry — Physical and Theoretical Chemistry

Probing ground and low-lying excited states for indole derived compounds of potential herbicide action Abstract In this work, we present a study on a series of the recently synthesized indole derived compounds with herbicidal action. Density functional theory (DFT) and its time-dependent formalism (TD-DFT) were used for investigating ground and excited state properties, respectively. The M06-2X and CAM-B3LYP exchange-correlation functional was used with the aug-cc-pVTZ basis set. Computations were performed in the gas-phase, water, and dimethyl sulfoxide. Solvation was found to play minor effect on the ground state structure of any given compound. On the other hand, solvation was found to cause a decrease in the excitation energies of the lowest-lying excited singlet states of almost all the compounds. More importantly, all the indole derived compounds presented excitation energies that are considerably lower than those determined for their parent molecule. For instance, the lowest-lying excited singlet was probed at 3.45 eV in the case of 6-chloro-8-nitro-2,3,4,9-tetrahydro-1H-carbazole (compound 15a) versus 5.00 eV for the corresponding state of the indole molecule, both values determined at the TD-DFT/M06-2X/aug-cc-pVTZ level in water. In addition, compound 15a along with 5-chloro-2,3-dimethyl-7-nitro-1H-indole (15b) presented three excited states (each) that are likely to be accessed (having GOS &gt; 0.1 at the TD-DFT/M06-2X/aug-cc-pVTZ level of theory in water) among the five respective lowest-lying excited singlets. The existence of various excited states accessible at lower energies may provide competing alternative paths in regards to the chlorophyll-solar radiation interaction, in detrimental manner to the photosynthetic process; an observation in agreement to the previous experimental findings. Frontier orbital analysis suggested electron delocalization (advent from structural modifications) to be responsible for lowering the excitation energies. Excited state ; Chemistry ; Solvation ; Density functional theory ; Indole test ; Ground state ; Singlet state ; Excitation ; Molecule ; Computational chemistry ; Singlet fission ; Atomic physics ; Stereochemistry ; Physics ; Organic chemistry ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Free Radicals and Antioxidants ; Spectroscopy and Quantum Chemical Studies
Authors: Shuang Xu | Zebin Wang | Weitao Jia | Xingrui Chen | Yunyun Dong
Source: Crystals (article, 2023-02-27)
Field: Materials Science — Biomaterials

Temperature Modeling of AZ31B Alloy Plate during open-Roller Conveying Process Considering Air-Cooling Characteristics In the process of open-roller conveying, magnesium alloy plates easily produce temperature drops and uneven temperatures. Ignoring the heat dissipation caused by the contact between the plate and the roller table, the process can be described as a process of air cooling. The present study aimed to investigate the temperature distribution and evolution of a magnesium alloy plate during the process. The air-cooling process of the AZ31B magnesium alloy plate was investigated and analyzed in detail under different initial temperatures and plate thicknesses, with a specific focus on the temperature distribution along both the width and thickness directions. The results show that the temperature-difference curves between the end face and the center under different air-cooling conditions appeared to have four stages: rapid increase, slow increase, basic stable and slow decline. To facilitate the establishment of the temperature model, the whole air-cooling process was approximately divided into two independent one-dimensional heat-conduction processes in the thickness direction and the width direction. Subsequently, one-dimensional steady-state heat-conduction models were developed in various directions, based on the fundamental principles of heat transfer and assuming that the adjacent temperature-drop layer satisfied the quadratic function distribution. Through the superposition of cooling with time in two directions, the temperature evolution at different positions in the process of air cooling can be solved accurately. Thermal conduction ; Materials science ; Mechanics ; Drop (telecommunication) ; Magnesium alloy ; Heat transfer ; Superposition principle ; Process (computing) ; Air cooling ; Alloy ; Composite material ; Thermodynamics ; Mechanical engineering ; Physics ; Engineering Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Aluminum Alloy Microstructure Properties
Authors: Jack Miller | Jorge Galvez Vallejo | Giuseppe M. J. Barca
Source: ChemRxiv (preprint, 2023-10-17)
Field: Materials Science — Materials Chemistry

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions We present CONQUEST, the first GPU-accelerated conformer search algorithm which uses the Spin-Component-Scaled MP2 level-of-theory. CONQUEST’s global minima outperform competing methods on the GMTKN55 data set, and its top-5 local minima are of a higher quality than those previously reported in literature. Additionally, for medium-sized ligands, CONQUEST is more accurate than competing approaches. Finally, due its GPU acceleration, CONQUEST can find structures within comparable times to semi-empirical methods and can scale to multiple nodes further reducing runtime. CONQUEST ; Maxima and minima ; Conformational isomerism ; Generator (circuit theory) ; Quantum ; Acceleration ; Computer science ; Scale (ratio) ; Theoretical physics ; Physics ; Mathematics ; Quantum mechanics ; History ; Power (physics) ; Ancient history ; Mathematical analysis Machine Learning in Materials Science ; Scientific Computing and Data Management ; Protein Structure and Dynamics
Authors: Kai Gong | Claire E. White
Source: arXiv (Cornell University) (preprint, 2023-01-17)
Field: Materials Science — Ceramics and Composites

Development of physics-based compositional parameters for predicting the reactivity of amorphous aluminosilicates in alkaline environments The reactivity of amorphous aluminosilicates in alkaline environments is important to many applications, including blended Portland cements and alkali-activated materials (AAMs). Here, two physics-based compositional parameters are derived to describe the relative reactivity of CaO-Al2O3-SiO2 and CaO-MgO-Al2O3-SiO2 glasses in alkaline environments: (i) a modified average metal oxide dissociation energy (AMODE) parameter developed from molecular dynamics simulations; and (ii) a topology constraint parameter derived from topological constraint theory. Both parameters are seen to generally outperform existing compositional parameters from the literature for a wide range of aluminosilicate glasses. Given that both the modified AMODE and topology constraint parameters can be calculated directly from chemical compositions, this study represents a major step forward in connecting aluminosilicate glass compositions with their reactivity in alkaline environments. The limitations of these compositional parameters, including their inability to capture the impact of Ca versus Mg on glass reactivity, have also been discussed. Aluminosilicate ; Reactivity (psychology) ; Amorphous solid ; Alkali metal ; Alkaline earth metal ; Materials science ; Constraint (computer-aided design) ; Oxide ; Topology (electrical circuits) ; Mineralogy ; Chemical physics ; Thermodynamics ; Chemistry ; Physics ; Mathematics ; Catalysis ; Crystallography ; Organic chemistry ; Metallurgy ; Geometry Glass properties and applications ; Concrete and Cement Materials Research ; Clay minerals and soil interactions
Authors: Adam J. Fillion | Alexander R. Bricco | Harvey D. Lee | David E. Korenchan | Christian T. Farrar | Assaf A. Gilad
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-03-08)
Field: Materials Science — Materials Chemistry

Development of a Synthetic Biosensor for Chemical Exchange MRI Utilizing <i>In Silico</i> Optimized Peptides Chemical Exchange Saturation Transfer (CEST) magnetic resonance imaging (MRI) has been identified as a novel alternative to classical diagnostic imaging. Over the last several decades, many studies have been conducted to determine possible CEST agents, such as endogenously expressed compounds or proteins, that can be utilized to produce contrast with minimally invasive procedures and reduced or non-existent levels of toxicity. In recent years there has been an increased interest in the generation of genetically engineered CEST contrast agents, typically based on existing proteins with CEST contrast or modified to produce CEST contrast. We have developed an <i>in-silico</i> method for the evolution of peptide sequences to optimize CEST contrast and showed that these peptides could be combined to create <i>de novo</i> biosensors for CEST MRI. A single protein, superCESTide 2.0, was designed to be 198 amino acids. SuperCESTide 2.0 was expressed in <i>E. coli</i> and purified with size-exclusion chromatography. The magnetic transfer ratio asymmetry (MTR <sub>asym</sub> ) generated by superCESTide 2.0 was comparable to levels seen in previous CEST reporters, such as protamine sulfate (salmon protamine, SP), Poly-L-Lysine (PLL), and human protamine (hPRM1). This data shows that novel peptides with sequences optimized <i>in silico</i> for CEST contrast that utilizes a more comprehensive range of amino acids can still produce contrast when assembled into protein units expressed in complex living environments. In silico ; Protamine sulfate ; Chemistry ; Peptide ; Amino acid ; Protamine ; Biochemistry ; Gene Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Radioactive element chemistry and processing
Authors: Jack Miller | Jorge Galvez Vallejo | Giuseppe M. J. Barca
Source: ChemRxiv (preprint, 2023-10-16)
Field: Materials Science — Materials Chemistry

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions We present CONQUEST, the first GPU-accelerated conformer search algorithm which uses the Spin- Component-Scaled MP2 level-of-theory. CONQUEST’s global minima outperform competing methods on the GMTKN55 data set, and its top-5 local minima are of a higher quality than those previously reported in lit- erature. Additionally, for medium-sized ligands, CON- QUEST is more accurate than competing approaches. Finally, due its GPU acceleration, CONQUEST can find structures within comparable times to semi-empirical methods and can scale to multiple nodes further reduc- ing runtime. CONQUEST ; Maxima and minima ; Conformational isomerism ; Generator (circuit theory) ; Acceleration ; Quantum ; Set (abstract data type) ; Computer science ; Scale (ratio) ; Component (thermodynamics) ; Theoretical physics ; Algorithm ; Mathematics ; Physics ; Quantum mechanics ; History ; Ancient history ; Mathematical analysis ; Power (physics) ; Molecule Machine Learning in Materials Science ; Scientific Computing and Data Management ; Topic Modeling
Authors: Anil Kumar | Parashuram Bannigidad | Al Shuaiba | A Dia Bat | A | Z Khan | H Rauf | M Muneer | A Ghafoor | S Ahmed | M Irfan | S Ahmad | S Mirshekari | W Saeys | H Ramon | W Seay's | J Van Huylenbroeck | M Li | R Lu | S Zhang | K Liakos | P Busato | D Moshou | S Pearson | D Bochtis | W Mou | L Zhang | D Zhang | A Tabb | W Lee | V May | M Siemens | Y Wang | Z Sun | Q Zhou | Y Lu | A Bharhava | A Bansal
Source: International Research Journal of Modernization in Engineering Technology and Science (article, 2023-09-29)
Field: Chemistry — Analytical Chemistry

Automated fruits and vegetables quality assessment using image analysis and AI The "Automated Fruits and Vegetables Quality Assessment using Image Analysis and AI" aims to revolutionize produce quality assessment.This work researched fruits and vegetables quality identification and classification from real images containing complicated disturbance information (background was similar to the surface of the fruits and vegetables).This paper proposed a novel model based on convolutional neural networks (CNN) which aimed at accuracy and fast grading of fruits and vegetables (Apple, Orange, Bitter guard, Tomato) quality of good or bad quality.Specific, complex, and useful image characteristics for detection and classification were analyzed by the proposed model.Convolutional neural network is able to detect the quality attributes of fruits and vegetables at different depths.Images undergo preprocessing, followed by advanced image analysis that extracts attributes like color, size, shape, and texture.Machine learning and deep learning algorithms trained on a labeled dataset and categorize these images into quality tiers.The resultant user-friendly software or application empowers stakeholders to effortlessly capture and assess quality, leading to enhanced efficiency, reduced costs, and standardized practices.The proposed study redefines how technology can optimize the agriculture sector. Quality (philosophy) ; Quality assessment ; Artificial intelligence ; Computer science ; Computer vision ; Food science ; Biology ; Engineering ; Reliability engineering ; Evaluation methods ; Philosophy Spectroscopy and Chemometric Analyses
Authors: Xiang Chen | Chenxi Hu | Yang Wang | Ting Li | Jie Jiang | Jing Huang | Shibo Wang | Tianxi Liu | Weifu Dong | Jinliang Qiao
Source:  (preprint, 2023-03-14)
Field: Materials Science — Materials Chemistry

Tunable red clusteroluminescence polymers prepared by a simple heating process Clusteroluminescence (CL) has drawn much attention in recent years. However, the design of red emission clusteroluminogens (CLgens) with tunable CL is still in its infancy. Herein, we report a simple heating process to prepare red emission Poly(maleic anhydride-alt-vinyl acetate) (PMV) derivatives with tunable maximum emission wavelength between 620-675 nm. Firstly, heating above the glass transition temperature (Tg) would promote the movement of polymer chains and facilitate the formation of clusters in both solid and solution states. Then, heating beyond the decomposition temperature at which vinyl acetate converts to C=C is favorable to the formation of new clusters and large through-space conjugation among subgroups in polymer chains. Their synergistic effects realize the adjustable emission wavelength and higher quantum yield (QY) of polymers. Additionally, the obtained low-cost and eco-friendly derivatives of PMV also show application prospects among agricultural light conversion film. Vinyl acetate ; Polymer ; Maleic anhydride ; Materials science ; Quantum yield ; Glass transition ; Decomposition ; Yield (engineering) ; Wavelength ; Chemical engineering ; Photochemistry ; Polymer chemistry ; Optoelectronics ; Organic chemistry ; Chemistry ; Copolymer ; Optics ; Composite material ; Fluorescence Luminescence and Fluorescent Materials ; Perovskite Materials and Applications ; Nanoplatforms for cancer theranostics
Authors: Xianjun Yang | Stephen Wilson | Linda Petzold
Source: arXiv (Cornell University) (preprint, 2023-02-11)
Field: Materials Science — Materials Chemistry

MatKB: Semantic Search for Polycrystalline Materials Synthesis Procedures In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github \footnote{https://github.com/Xianjun-Yang/PcMSP.git} soon. Computer science ; Information retrieval ; Field (mathematics) ; Knowledge base ; Information extraction ; Search engine ; Semantic search ; Data science ; World Wide Web Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Chuanjun Li | Sheng Lin Yu
Source: Metals (article, 2023-06-05)
Field: Materials Science — Materials Chemistry

Electromagnetic Preparation of Materials: From Fundamentals to Applications Magnetic phenomena are amazing and mysterious topics [...] Engineering physics ; Materials science ; Nanotechnology ; Theoretical physics ; Engineering ; Physics Solidification and crystal growth phenomena ; Additive Manufacturing Materials and Processes ; Metallurgical and Alloy Processes
Authors: Canfeng Wu | Yi Li | Yingbang Yao
Source: International Journal of Applied Ceramic Technology (article, 2023-11-29)
Field: Materials Science — Biomaterials

Preparation of bionic nacre by “freezing‐mineralization” and their electrical, thermal, and mechanical properties Abstract Natural nacre has attracted a lot of attention due to its superior mechanical properties. It is generally made up of 95% flake calcium carbonate and 5% organic matter. In this work, we prepared the bionic nacre material using the “freezing‐mineralization” method. The bionic material exhibits a microstructure that is quite similar to that of natural material and shows a high dielectric constant. The thermal conductivity in the in‐plane direction reaches 1.15 W/(m•K) at ambient temperature, which is 2.25 times higher than the out‐of‐plane direction's, clearly demonstrating an anisotropic behavior. Additionally, the mechanical performance of the biomimetic material can be on par with that of natural materials with a maximum breakdown stress of 51.4 MPa. Our results prove that the “freezing‐mineralization” method is essential to developing bionic nacre materials. Materials science ; Microstructure ; Calcium carbonate ; Composite material ; Mineralization (soil science) ; Anisotropy ; Dielectric ; Thermal conductivity Calcium Carbonate Crystallization and Inhibition ; Paleontology and Stratigraphy of Fossils ; Bone Tissue Engineering Materials
Authors: Khatami Mashhadi, Kasra
Source: KTH Publication Database DiVA (KTH Royal Institute of Technology) (article, 2023-01-01)
Field: Materials Science — Biomaterials

Microbial biopolymer production from waste streams Burgeoning concerns on the adverse environmental impacts of fossil-derived products are propelling the pursuit of material production from sustainable resources. Resource recovery from waste is a key component of meeting the environmental sustainability agendas set by the United Nations. Municipal organic wastes present a significant opportunity for resource recovery due to their inherent organic content. Volatile fatty acids (VFAs), the intermediary products of anaerobic digestion of waste streams, can serve as building block chemicals with a wide range of applications. Meanwhile, microbiologically produced biopolymers called polyhydroxyalkanoates (PHAs) hold an enormous potential as an alternative to petrochemical-based plastics, given their comparable physiochemical properties, biodegradability and biocompatibility. In view of this, the focus of this thesis was on bio-based VFA production from food waste (FW) and PHA production from municipal organic waste by exploring process optimization and microbial community dynamics of mono and co-cultures as well as mixed microbial cultures (MMCs). The link between different inocula, retention time and pH on VFA production from FW was elucidated. This part of the study employed three distinct inocula under initial acidic (pH 5) and alkaline (pH 10) conditions for a period of 30 days. Waste-derived VFAs were employed for mono and co-culture PHA biosynthesis with bacteria, Cupriavidus necator, Burkholderia cepacia and Bacillus megaterium. The highest PHA yields of 78 ± 5.7% of cell dried weight (CDW) was obtained with C. necator and a PHA yield of 55 ± 3.7% of CDW was achieved with B. cepacia. In the next part of the study, activated sludge MMC was enriched over short (3 and 5 days) periods in combination with bioaugmentation of C. necator and B. cepacia in both mono and co-culture modes. While bioaugmentation did not increase the total PHA accumulation capacity, the microbial composition of the different bioreactors was modified. This Ph.D. project provided insights on recovery of biobased materials from waste. Manipulation of the microbial communities in the MMCs can be a critical parameter to enhance the overall efficacy as well as to tailor the composition of the end products. Cupriavidus necator ; Resource recovery ; Polyhydroxyalkanoates ; Anaerobic digestion ; Biopolymer ; Biodegradation ; Biodegradable waste ; Acidogenesis ; Organic matter ; Municipal solid waste biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Daniel Bugas | Brandon Runnels
Source: arXiv (Cornell University) (preprint, 2023-06-02)
Field: Materials Science — Materials Chemistry

Grain boundary network plasticity: reduced-order modeling of deformation-driven microstructure evolution Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable behavior, such as increased ductility, or undesirable behavior such as mechanically-induced coarsening. In this work a novel, multiscale model is developed for capturing the combined effect of plasticity mediated by multiple GBs simultaneously. This model is referred to as "grain boundary network plasticity." The mathematical framework of graph theory is used to describe the microstructure connectedness, and the evolution of microstructure is represented as volume flow along the graph. By using the principle of minimum dissipation potential, which has previously been applied to grain boundary migration, a set of evolution equations are developed that transfer volume and eigendeformation along the graph edges in a physically consistent way. It is shown that higher-order geometric effects, such as the pinning effect of triple points, may be accounted for through the incorporation of a geometric hardening that causes geometry-induced GB stagnation. The result is a computationally efficient reduced order model that can be used to simulate the initial motion of grain boundaries in a polycrystal with parameters informed by atomistic simulations. The effectiveness of the model is demonstrated through comparison to multiple bicrystal atomistic simulations, as well as a select number of GB engineered and non-GB engineered data obtained from the literature. The effect of the network of shear-coupling grain boundaries is demonstrated through mechanical response tests and by examining the yield surfaces. Materials science ; Grain boundary ; Microstructure ; Plasticity ; Social connectedness ; Dissipation ; Mechanics ; Hardening (computing) ; Geometry ; Statistical physics ; Composite material ; Mathematics ; Thermodynamics ; Physics Microstructure and mechanical properties ; Nonlocal and gradient elasticity in micro/nano structures ; Microstructure and Mechanical Properties of Steels