jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: S. Saravanan | K. Kumararaja | Krishnamurthy Raghukandan
Source: Metals (article, 2023-02-12)
Field: Materials Science — Materials Chemistry

Application of Deep Learning Techniques to Predict the Mechanical Strength of Al-Steel Explosive Clads In this study, the tensile and shear strengths of aluminum 6061-differently grooved stainless steel 304 explosive clads are predicted using deep learning algorithms, namely the conventional neural network (CNN), deep neural network (DNN), and recurrent neural network (RNN). The explosive cladding process parameters, such as the loading ratio (mass of the explosive/mass of the flyer plate, R: 0.6–1.0), standoff distance, D (5–9 mm), preset angle, A (0–10°), and groove in the base plate, G (V/Dovetail), were varied in 60 explosive cladding trials. The deep learning algorithms were trained in a Python environment using the tensile and shear strengths acquired from 80% of the experiments, using trial and previous results. The remaining experimental findings are used to evaluate the developed models. The DNN model successfully predicts the tensile and shear strengths with an accuracy of 95% and less than 5% deviation from the experimental result. Explosive material ; Ultimate tensile strength ; Materials science ; Python (programming language) ; Artificial neural network ; Cladding (metalworking) ; Shear (geology) ; Deep learning ; Structural engineering ; Composite material ; Artificial intelligence ; Computer science ; Engineering Machine Learning in Materials Science ; Additive Manufacturing Materials and Processes ; Metal and Thin Film Mechanics
Authors: J. Im | Seok-Hyeon Cheong | Huyen Tran Dang | Nak‐Kyoon Kim | Sungwon Hwang | Ki Bong Lee | Kyeongsu Kim | Hyunjoo Lee | Ung Lee
Source: Communications Chemistry (article, 2023-12-20)
Field: Materials Science — Materials Chemistry

Economically viable co-production of methanol and sulfuric acid via direct methane oxidation The direct oxidation of methane to methanol has been spotlighted research for decades, but has never been commercialized. This study introduces cost-effective process for co-producing methanol and sulfuric acid through a direct oxidation of methane. In the initial phase, methane oxidation forms methyl bisulfate (CH<sub>3</sub>OSO<sub>3</sub>H), then transformed into methyl trifluoroacetate (CF<sub>3</sub>CO<sub>2</sub>CH<sub>3</sub>) via esterification, and hydrolyzed into methanol. This approach eliminates the need for energy-intensive separation of methyl bisulfate from sulfuric acid by replacing the former with methyl trifluoroacetate. Through the superstructure optimization, our sequential process reduces the levelized cost of methanol to nearly two-fold reduction from the current market price. Importantly, this process demonstrates adaptability to smaller gas fields, assuring its economical operation across a broad range of gas fields. The broader application of this process could substantially mitigate global warming by utilizing methane, leading to a significantly more sustainable and economically beneficial methanol industry. Methanol ; Sulfuric acid ; Methane ; Chemistry ; Anaerobic oxidation of methane ; Hydrolysis ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Carbon Dioxide Capture Technologies
Authors: Rizwan Nabi | Jakob K. Staab | Andrea Mattioni | Jon G. C. Kragskow | Daniel Reta | Jonathan M. Skelton | Nicholas F. Chilton
Source: ChemRxiv (preprint, 2023-06-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids Molecular materials are poised to play a significant role in the development future opto-electronic and quantum technologies. A crucial aspect of these areas is the role of spin-phonon coupling and how it facilitates energy-transfer processes such as intersystem crossing, quantum decoherence, and magnetic relaxation. Thus, it is of significant interest to be able to accurately calculate molecular spin-phonon coupling and spin dynamics in the condensed phase. Here we examine the various approximations inherent in spin-phonon coupling and spin dynamics calculations on molecular solids by performing a case study on a single-molecule magnet. Three key results are: i) finite crystalline slab calculations should be avoided; ii) the phonon spectrum in reciprocal space should be sampled as densely as possible; and iii) phonon linewidths, as calculated by periodic density-functional theory, are likely overestimated at low temperature, but are not essential to obtain accurate magnetic relaxation rates provided point ii is adhered to. Calculations using this approach are facilitated by the open-source packages we have developed, which enable cost-effective and accurate spin-phonon coupling calculations on molecular solids with quantitative accuracy. Phonon ; Quantum decoherence ; Condensed matter physics ; Coupling (piping) ; Spin (aerodynamics) ; Relaxation (psychology) ; Spin engineering ; Molecular dynamics ; Physics ; Quantum ; Spin polarization ; Materials science ; Quantum mechanics ; Electron ; Thermodynamics Magnetism in coordination complexes ; Organic and Molecular Conductors Research ; Electron Spin Resonance Studies
Authors: Doebner Von Tumacder | Islam M. Minisy | Oumayma Taboubi | Patrycja Bober
Source: Polymers (article, 2023-10-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Highly Electroactive Frozen-State Polymerized Polypyrrole Nanostructures for Flexible Supercapacitors The polymerization of pyrrole in the frozen state with the presence of organic dyes (methyl orange (MO) and Acid Blue 25 (AB)) has proven to produce polypyrrole (PPy) nanostructures. Herein, we explore the electrochemical properties of PPy prepared under frozen-state conditions (-24 °C) with and without the presence of organic dyes. The electroactivity of PPy prepared with MO and AB significantly increased in all electrolytic media with a capacitance higher than this of the PPy prepared at room temperature. The highest capacitance (1914 F g<sup>-1</sup>) was obtained for PPy-MO in 0.2 M HCl solution. The impedance spectra of PPy showed a decrease in charge transfer resistance when the dyes were present. This indicates a conductivity increase of PPy. Improved electrochemical stability was observed for PPy, PPy-MO, and PPy-AB prepared at -24 °C, wherein a steady gain of capacitance was maintained during 5000 potential cycling. In addition, a PPy-based supercapacitor device was fabricated to demonstrate the energy storage characteristics of PPy, where it showed good capacitive behavior and stability. Overall, frozen-state polymerized PPy posed an impressive capacitive performance for flexible supercapacitors. Polypyrrole ; Supercapacitor ; Materials science ; Polymerization ; Capacitance ; Electrochemistry ; Chemical engineering ; Dielectric spectroscopy ; Methyl orange ; Conductive polymer ; Electrode ; Composite material ; Chemistry ; Polymer ; Organic chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Jaroslav Šesták
Source: Journal of Thermal Analysis and Calorimetry (article, 2023-04-06)
Field: Chemistry — Organic Chemistry

Where did you come from and where are you heading to, thermal analysis of heating effects? Abstract The review summarizes the current state, outlook and development of the field of thermal analysis, emphasizing the study of thermal effects as the basis of all other methodologies. Heat and its understanding intertwines throughout the entire civilization from the Greek philosophers through the middle ages to today’s advanced technological era. The foundations of the field of thermal analysis, where heat acts as its own agent, date back to the nineteenth century, and the calorimetric evaluation of heat fluxes became the basis. It views the processes of calibration and rectification specifies the iso- and noniso- degrees of transformation, explains the role of the equilibrium background, which is especially necessary in kinetics. It introduces a new concept of thermodynamics with regard to the constancy of first derivatives and discusses the role of standard temperature and its non-equilibrium variant—tempericity. It describes the constrained states of glasses and assesses the role of dimensions in material science. Finally yet importantly, it deals with the influence of thermoanalytical journals, their role in presenting unusual results, and discusses the role of the dissident science. It also describes the level and influence of adequate books and finally describes discussions and perspectives, i.e. where to look better interpretation for and what is the influence of current over-sophisticated devices. Interpretation (philosophy) ; Field (mathematics) ; Heading (navigation) ; Civilization ; Basis (linear algebra) ; Thermodynamics ; Rectification ; Epistemology ; Positive economics ; Theoretical physics ; Management science ; Computer science ; Physics ; Political science ; Economics ; Philosophy ; Engineering ; Mathematics ; Law ; Aerospace engineering Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; thermodynamics and calorimetric analyses
Authors: M. S. Youssef | S. Ahmed | Ibrahim M.A. Mohamed | Marwa Abdel-Kareem
Source: Biomolecules (article, 2023-07-11)
Field: Materials Science — Materials Chemistry

Biosynthesis, Spectrophotometric Follow-Up, Characterization, and Variable Antimicrobial Activities of Ag Nanoparticles Prepared by Edible Macrofungi The biosynthesis of silver nanoparticles (Ag NPs) could play a significant role in the development of commercial antimicrobials. Herein, the biosynthesis of Ag NPs was studied using the edible mushroom <i>Pleurotus floridanus,</i> and following its formation, spectrophotometry was used to detect the best mushroom content, pH, temperature, and silver concentration. After that, the morphology was described via transmission electron microscopy (TEM), and nanoscale-size particles were found ranging from 11 to 13 nm. The best conditions of Ag content and pH were found at 1.0 mM and 11.0, respectively. In addition, the best mushroom extract concentration was found at 30 g/L. According to XRD analysis, the crystal structure of the formed amorphous Ag NPs is cubic with a space group of fm-3m and a space group number of 225. After that, the function groups at the surface of the prepared Ag NPs were studied via FTIR analysis, which indicated the presence of C=O, C-H, and O-H groups. These groups could indicate the presence of mushroom traces in the Ag NPs, which was confirmed via the amorphous characteristics of Ag NPs from the XRD analysis. The prepared Ag NPs have a high impact against different microorganisms, which could be attributed to the ability of Ag NPs to penetrate the cell bacterial wall. Mushroom ; Amorphous solid ; Nuclear chemistry ; Antimicrobial ; Biosynthesis ; Transmission electron microscopy ; Nanoparticle ; Fourier transform infrared spectroscopy ; Edible mushroom ; Chemistry ; Silver nanoparticle ; Spectrophotometry ; Materials science ; Nanotechnology ; Food science ; Crystallography ; Organic chemistry ; Chemical engineering ; Chromatography Nanoparticles: synthesis and applications ; Phytochemistry and Bioactivity Studies ; Medicinal Plants and Neuroprotection
Authors: Shiqiang Hao | Richard P. Oleksak | Ömer Doğan | Michael C. Gao
Source: Computational Materials Science (article, 2023-10-01)
Field: Materials Science — Materials Chemistry

Low-cost thermal/environmental barrier coatings: A first-principles study Thermal barrier coating ; Thermal expansion ; Thermal conductivity ; Materials science ; Ceramic ; Thermal ; Composite material ; Thermodynamics Thermal properties of materials ; High-Temperature Coating Behaviors ; Advanced ceramic materials synthesis
Authors: Yanan Zhang | Jitong Deng | Changxiu Zhai | Yongjun Zhang | Hongjing Han | Mei Zhang | Haiying Wang | Yuxuan Tian | Yanguang Chen
Source: Journal of the American Ceramic Society (article, 2023-11-13)
Field: Chemistry — Inorganic Chemistry

Evolution of nucleation/growth kinetics for NaP zeolite crystals and the adsorption removal of phenol compound Abstract The NaP zeolite with excellent crystallinity and adsorption performance was obtained by adopting the Na 2 SiO 3 and NaAlO 2 from coal fly ash as the raw materials. As the synthesis condition of aging for 0.5 h at 30°C and crystalizing for 8 h at 120°C with n (H 2 O)/ n (SiO 2 ) = 116, n (Na 2 O)/ n (SiO 2 ) = 1.4, and n (SiO 2 )/ n (Al 2 O 3 ) = 2.8, NaP zeolite owned higher crystallinity (98.98%) and spherical morphology (∼2.78 μm). During the crystallization, the nucleation/growth kinetics was calculated to survey the crystallization mechanism via the theoretical calculation and characterization methods. The diffusion of reactants in the solid–liquid‐phase interface was dominant, wherein the heterogeneous nucleation and solid‐phase transformation were also proposed based on the fitting results of Avarami–Erofeev and simple kinetic equations . The activation energy results of nucleation ( E n , 27.67 kJ/mol) and growth ( E g , 13.31 kJ/mol) demonstrated that the induced nucleation period was the critical step during the crystallization. Hence, the method of rapid nucleation was introduced and the induced nucleation time was shortened 50% (from ∼2.0 to ∼1.0 h) as the crystal seed was added. Moreover, the grain size of NaP‐Seed zeolite reduced to ∼2.02 μm. Meanwhile, the synthesized NaP zeolite adsorbent was employed for the removal of phenol compound from the aqueous solution. Under the synergistic effect of electrostatic interaction and pore filling effect, NaP zeolite exhibited better adsorption with the removal rate of 82.63% (pH = 5.0 and 40 min) and stability in the five consecutive cycles. Nucleation ; Crystallization ; Zeolite ; Crystallinity ; Activation energy ; Adsorption ; Chemical engineering ; Crystal growth ; Materials science ; Crystal (programming language) ; Phase (matter) ; Chemistry ; Crystallography ; Physical chemistry ; Catalysis ; Organic chemistry Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Adsorption and biosorption for pollutant removal
Authors: Mingxuan Zhang | Jiawei Zhou | Chunlei Wan | Ming Liu | Xia Wu | Jihong Sun
Source: Nanomaterials (article, 2023-06-14)
Field: Chemistry — Inorganic Chemistry

Constructing Randomly Lamellar HKUST–1@Clinoptilolite through Polyethylene Glycol—Assisted Hydrothermal Method and Coordinated Complexation for Enhanced Adsorptive Separation for CO2 and CH4 Clinoptilolite (CP) was successfully synthesized via a hydrothermal route in the presence of polyethylene glycol (PEG), and it was then delaminated by washing using Zn<sup>2+</sup> containing acid. HKUST-1, as one kind of the Cu-based MOFs, showed a high CO<sub>2</sub> adsorption capacity owing to its large pore volume and specific surface area. In the present work, we selected one of the most efficient ways for preparing the HKUST-1@CP compounds via coordination between exchanged Cu<sup>2+</sup> and ligand (trimesic acid). Their structural and textural properties were characterized by XRD, SAXS, N<sub>2</sub> sorption isotherms, SEM, and TG-DSC profiles. Particularly, the effect of the additive PEG (average molecular weight of 600) on the induction (nucleation) periods and growth behaviors were detailed and investigated in the hydrothermal crystallization procedures of synthetic CPs. The corresponding activation energies of induction (<i>E<sub>n</sub></i>) and growth (<i>E<sub>g</sub></i>) periods during crystallization intervals were calculated. Meanwhile, the pore size of the inter-particles of HKUST-1@CP was 14.16 nm, and the BET specific area and pore volume were 55.2 m<sup>2</sup>/g and 0.20 cm<sup>3</sup>/g, respectively. Their CO<sub>2</sub> and CH<sub>4</sub> adsorption capacities and selectivity were preliminarily explored, showing 0.93 mmol/g for HKUST-1@CP at 298 K with the highest selective factor of 5.87 for CO<sub>2</sub>/CH<sub>4</sub>, and the dynamic separation performance was evaluated in column breakthrough experiments. These results suggested an efficient way of preparing zeolites and MOFs composites that is conducive to being a promising adsorbent for applications in gas separation. Polyethylene glycol ; Adsorption ; Crystallization ; Chemical engineering ; Clinoptilolite ; Hydrothermal circulation ; Materials science ; Zeolite ; PEG ratio ; Sorption ; Selective adsorption ; Lamellar structure ; Nucleation ; BET theory ; Chemistry ; Organic chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Carbon Dioxide Capture Technologies
Authors: Congcong Pei | Rui Su | S.L. Lu | Xiaonan Chen | Yajie Ding | Rongxin Li | Weikang Shu | Yu Zeng | Yingying Lin | Xu Liang | Yuqiang Mi | Jingjing Wan
Source: Journal of Materials Chemistry B (article, 2023-01-01)
Field: Chemistry — Spectroscopy

Hollow multishelled heterostructures with enhanced performance for laser desorption/ionization mass spectrometry based metabolic diagnosis High-performance metabolic diagnosis-based laser desorption/ionization mass spectrometry (LDI-MS) improves the precision diagnosis of diseases and subsequent treatment. Inorganic matrices are promising for the detection of metabolites by LDI-MS, while the structure and component impacts of the matrices on the LDI process are still under investigation. Here, we designed a multiple-shelled ZnMn<sub>2</sub>O<sub>4</sub>/(Co, Mn)(Co, Mn)<sub>2</sub>O<sub>4</sub> (ZMO/CMO) as the matrix from calcined MOF-on-MOF for detecting metabolites in LDI-MS and clarified the synergistic impacts of multiple-shells and the heterostructure on LDI efficiency. The ZMO/CMO heterostructure allowed 3-5 fold signal enhancement compared with ZMO and CMO with the same morphology. Furthermore, the ZMO/CMO heterostructure with a triple-shelled hollow structure displayed a 3-fold signal enhancement compared to its nanoparticle counterpart. Taken together, the triple-shelled hollow ZMO/CMO exhibits 102-fold signal enhancement compared to the commercial matrix products (<i>e.g.</i>, DHB and DHAP), allowing for sensitive metabolic profiling in bio-detection. We directly extracted metabolic patterns by the optimized triple-shelled hollow ZMO/CMO particle-assisted LDI-MS within 1 s using 100 nL of serum and used machine learning as the readout to distinguish hepatocellular carcinoma from healthy controls with the area under the curve value of 0.984. Our approach guides us in matrix design for LDI-MS metabolic analysis and drives the development of a nanomaterial-based LDI-MS platform toward precision diagnosis. Mass spectrometry ; Materials science ; Desorption ; Ionization ; Laser ; Surface-enhanced laser desorption/ionization ; Analytical Chemistry (journal) ; Chromatography ; Chemistry ; Sample preparation in mass spectrometry ; Electrospray ionization ; Optics ; Physical chemistry ; Physics ; Adsorption ; Organic chemistry ; Ion Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Carmela Tania Prontera | Elisa Sciurti | Chiara De Pascali | Lucia Giampetruzzi | Francesco Biscaglia | Laura Blasi | Vanessa Esposito | Flavio Casino | Pietro Siciliano | Luca Francioso
Source: Chemosensors (article, 2023-08-21)
Field: Chemistry — Electrochemistry

Anodic Stripping Voltammetric Determination of Copper Ions in Cell Culture Media: From Transwell® to Organ-on-Chip Systems The integration of sensing devices into cell culture systems is a topic of great interest in the study of pathologies and complex biological mechanisms in real-time. In particular, the fit-for-purpose microfluidic devices called organ-on-chip (OoC), which host living engineered organs that mimic in vivo conditions, benefit greatly from the integration of sensors, enabling the monitoring of specific chemical-physical parameters that can be correlated with biological processes. In this context, copper is an essential trace element whose total concentration may be associated with specific pathologies, and it is therefore important to develop reliable analytical techniques in cell systems. Copper can be determined by using the anodic stripping voltammetry (ASV) technique, but its applicability in cell culture media presents several challenges. Therefore, in this work, the performance of ASV in cell culture media was evaluated, and an acidification protocol was tested to improve the voltammetric signal intensity. A Transwell® culture model with Caco-2 cells was used to test the applicability of the developed acidification protocol by performing an off-line measurement. Finally, a microfluidic device was designed in order to perform the acidification of the cell culture medium in an automated manner and then integrated with a silicon microelectrode to perform in situ measurements. The resulting sensor-integrated microfluidic chip could be used to monitor the concentration of copper or other ions concentration in an organ-on-chip model; these functionalities represent a great opportunity for the non-destructive strategic experiments required on biological systems under conditions close to those in vivo. Microfluidics ; Anodic stripping voltammetry ; Context (archaeology) ; Chip ; Microfluidic chip ; Microelectrode ; Stripping (fiber) ; Lab-on-a-chip ; Nanotechnology ; Multielectrode array ; Copper ; Biological system ; Computer science ; Materials science ; Chemistry ; Electrode ; Electrochemistry ; Telecommunications Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Neuroscience and Neural Engineering
Authors: K. Ikram | Kaidameur Djilali | Dahmani Abdennasser | Raheem Al‐Sabur | Benyekhlef Ahmed | Abdel‐Nasser Sharkawy
Source: Research on Engineering Structures and Materials (article, 2023-01-01)
Field: Materials Science — Biomaterials

Comparative analysis of fouling resistance prediction in shell and tube heat exchangers using advanced machine learning techniques Heat exchangers are utilized in a vast region of the process industry for heating and cooling. Long-term operation of heat exchangers results in decreased efficiency due to many problems, such as fouling. Therefore, the object of this research paper is to use three artificial intelligence techniques (feedforward neural networks-multilayer perceptron (FNN-MLP), nonlinear autoregressive networks with exogenous inputs (NARX), and support vector machines (SVM-RBF)) for predicting the fouling resistance in the tube and the shell heat exchanger in the preheating circuit of atmospheric distillation. The results summarize the high training as well as the predictive capacity of the "FFNN-MLP" model for predicting the fouling resistance in the heat exchanger with the highest coefficient of correlation (R = 0.99961) and the lowest root-mean-squared error (nRMSE = 1.0031%) for the testing phase, where the FNN-MLP network is superior to that provided using the SVM model (R = 0.9955 and nRMSE = 3.8652%). All the models of artificial networks and machine learning techniques used in the current work can be used to predict the fouling resistance in heat exchanger data with high accuracy. Despite this, the FNN-MLP model is the preferred model compared with the other proposed models, followed by the NARX model. Nonlinear autoregressive exogenous model ; Heat exchanger ; Fouling ; Multilayer perceptron ; Support vector machine ; Shell and tube heat exchanger ; Artificial neural network ; Artificial intelligence ; Computer science ; Machine learning ; Engineering ; Mechanical engineering ; Chemistry Calcium Carbonate Crystallization and Inhibition