jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Eliseo Von
Source: Academic Journal of Science and Technology (article, 2024-09-14)
Field: Chemistry — Physical and Theoretical Chemistry

Brief Literature Review on Ethylene This review focuses on ethylene, a compound of paramount importance in the chemical industry, aiming to comprehensively explore recent advancements in both theoretical and practical aspects, revealing the intrinsic connections between its chemical properties and industrial applications. The definition and significance of ethylene are clarified, laying a theoretical foundation for subsequent studies. Following this, the review traces the research journey of ethylene by scholars both domestically and internationally, outlines the evolution of the field, and highlights gaps and challenges in the existing research. Ethylene ; Environmental science ; Chemistry ; Organic chemistry Various Chemistry Research Topics
Authors: Ruhil Dongol | Arpan Mukherjee | Jianming Bai | Hubertus J. J. van Dam | Matthew R. Carbone | E. Frits Abell | Hui Zhong | Akhil Tayal | Lu Ma | Özgenur Kahvecioğlu | Krzysztof Pupek | Deyu Lu | Krishna Rajan | Feng Wang
Source: Small Methods (article, 2024-09-09)
Field: Materials Science — Materials Chemistry

In situ Synchrotron X‐ray Metrology Boosted by Automated Data Analysis for Real‐time Monitoring of Cathode Calcination Synchrotron X-ray-based in situ metrology is advantageous for monitoring the synthesis of battery materials, offering high throughput, high spatial and temporal resolution, and chemical sensitivity. However, the rapid generation of massive data poses a challenge to on-site, on-the-fly analysis needed for real-time process monitoring. Here, a weighted lagged cross-correlation (WLCC) similarity approach is presented for automated data analysis, which merges with in situ synchrotron X-ray diffraction metrology to monitor the calcination process of the archetypal nickel-based cathode, LiNiO<sub>2</sub>. The WLCC approach, incorporating variables that account for peak shifts and width changes associated with structural transformations, enables rapid extraction of phase progression within 10 seconds from tens of diffraction patterns. Details are captured, from initial precursors to intermediates and the final layered LiNiO<sub>2</sub>, providing information for agile on-site adjustments during experiments and complementing post hoc diffraction analysis by offering insights into early-stage phase nucleation and growth. Expanding this data-powered platform paves the way for real time calcination process monitoring and control, which is pivotal to quality control in battery cathode manufacturing. Synchrotron ; Metrology ; Calcination ; Cathode ; Process engineering ; Synchrotron radiation ; Diffraction ; Materials science ; Computer science ; Optics ; Engineering ; Physics ; Chemistry ; Electrical engineering ; Catalysis Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Advancements in Battery Materials
Authors: Mas Syazlin Masbah | Anwar Iqbal | Junichi Ida | Rabiatul Basria S. M. N. Mydin | Nur Asshifa Md Noh | Rahadian Zainul | M. Hazwan Hussin
Source: Journal of Physical Science (article, 2024-09-26)
Field: Materials Science — Materials Chemistry

Microwave Crosslinked Chitosan/Green Fluorescent Carbon Nanoparticles Film: Comprehensive Characterisation and Antimicrobial Performance Conventional crosslinkers used to reduce the swelling of chitosan films are prone to toxicity. Fluorescent carbon nanoparticles, on the other hand, present a safer alternative. This study aims to crosslink microwave-synthesised green fluorescent carbon nanoparticles (GFCNPs) with high quantum yield (44%) and chitosan film via solvent casting (CHT/GFCNPs). The particle size distribution of GFCNPs predominantly ranged from 5 nm to 15 nm. X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) analyses indicated the presence of graphite. Attenuated total reflectance-fourier transform infrared (ATR-FTIR) spectroscopy detected various functional groups that enabled crosslinking. The CHT/GFCNPs exhibited significantly lower swelling (500%) compared to chitosan film (2300%). Preliminary findings of antibacterial activity demonstrated the effects of the compounds on bacteria with different cell wall structures, namely Gram-positive and Gram-negative bacteria. The CHT/ GFCNPs showed potential antibacterial activity against Staphylococcus aureus, a Grampositive bacteria, compared to Escherichia coli, a Gram-negative bacteria. Chitosan ; Fluorescence ; Materials science ; Carbon Nanoparticles ; Nanoparticle ; Antimicrobial ; Nanotechnology ; Microwave ; Carbon fibers ; Chemical engineering ; Chemistry ; Composite material ; Organic chemistry ; Composite number ; Computer science ; Optics ; Engineering Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Electrochemical sensors and biosensors
Source: Biointerface Research in Applied Chemistry (article, 2024-10-15)
Field: Materials Science — Materials Chemistry

X-MoS2/GO/Graphene Heterostructures and Doping Effects: KPFM Based Study of Surface Potential In this work, we report the contact potential difference measured by Kelvin probe force microscopy of phosphorus-doped Si/MoS2/graphene and Si/MoS2/GO with different thicknesses deposited using micro drop casting and chemical vapor deposition. Doping with 15% phosphorus increased the surface potential of the layers. The readings obtained were from -722.27 to +340.46, showing that layer orientation is equally important as layer thickness when designing multilayer two-dimensional systems where surface potential is considered. The number of layers is essential to forming metal contacts for fabricating future MoS2-GO-based devices. Graphene ; Doping ; Heterojunction ; Materials science ; Surface (topology) ; Kelvin probe force microscope ; Optoelectronics ; Nanotechnology ; Atomic force microscopy ; Mathematics 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Sharma Jaishree | Anupam Bhandari | Neha Khatri | Bharpoor Singh | Sahil Jangra | Akmal Husain | Avinash Kumar | M. S. Goyat
Source: International Journal of Precision Engineering and Manufacturing (article, 2024-03-14)
Field: Materials Science — Surfaces, Coatings and Films

Advancement of Analytical Model for Hydrophobic Rectangular Pillared Array on Al-Surface and Its Experimental Validation Abstract Over the past few decades, self-cleaning surfaces have been significantly investigated due to their commercial applications in various fields. However, the researchers are still lagging in developing better mathematical models and fabricating hydrophobic surfaces for direct espousal in industry. In this study, a force-balanced system-based mathematical model is modified for a rectangular pillared array-based micro-structure and MATLAB simulations were used to validate it theoretically. The same pattern was developed on Al-surface using a single-point diamond turning (SPDT) machine experimentally. The experimental results were validated using coherence correlation interferometry (CCI), optical microscopy, drop shape analyser (DSA), and field emission scanning electron microscopy (FESEM). The experimentally estimated and theoretically predicted contact angles of the rectangular pillared array are found in close agreement. Further, the advancement in mathematical models and models-based surface manufacturing strategies can boost the research in this domain to develop robust self-cleaning hydrophobic surfaces. Surface (topology) ; Materials science ; Model validation ; Composite material ; Nanotechnology ; Mechanical engineering ; Engineering ; Engineering drawing ; Computer science ; Mathematics ; Geometry Surface Modification and Superhydrophobicity ; Icing and De-icing Technologies ; Fluid Dynamics Simulations and Interactions
Authors: Xiao-Qi Han | Zhenfeng Ouyang | Peng‐Jie Guo | Sun, Hao | Zhiyuan Gao | Zhong-Yi Lu
Source: arXiv (Cornell University) (preprint, 2024-09-12)
Field: Materials Science — Materials Chemistry

InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors The discovery of new superconducting materials, particularly those exhibiting high critical temperature ($T_c$), has been a vibrant area of study within the field of condensed matter physics. Conventional approaches primarily rely on physical intuition to search for potential superconductors within the existing databases. However, the known materials only scratch the surface of the extensive array of possibilities within the realm of materials. Here, we develop InvDesFlow, an AI search engine that integrates deep model pre-training and fine-tuning techniques, diffusion models, and physics-based approaches (e.g., first-principles electronic structure calculation) for the discovery of high-$T_c$ superconductors. Utilizing InvDesFlow, we have obtained 74 dynamically stable materials with critical temperatures predicted by the AI model to be $T_c \geq$ 15 K based on a very small set of samples. Notably, these materials are not contained in any existing dataset. Furthermore, we analyze trends in our dataset and individual materials including B$_4$CN$_3$ (at 5 GPa) and B$_5$CN$_2$ (at ambient pressure) whose $T_c$s are 24.08 K and 15.93 K, respectively. We demonstrate that AI technique can discover a set of new high-$T_c$ superconductors, outline its potential for accelerating discovery of the materials with targeted properties. Superconductivity ; High-temperature superconductivity ; Physics ; Materials science ; Condensed matter physics Machine Learning in Materials Science
Authors: Bing Yan | Kyunghyun Cho
Source: Digital Discovery (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

CatScore: evaluating asymmetric catalyst design at high efficiency We introduce CatScore, a learning-based evaluation metric tailored for asymmetric catalysis in organic chemistry. CatScore enables highly efficient and effective evaluation of diverse catalyst design models at both the instance and system levels. Catalysis ; Enantioselective synthesis ; Metric (unit) ; Computer science ; Biochemical engineering ; Chemistry ; Nanotechnology ; Engineering ; Materials science ; Organic chemistry ; Operations management Machine Learning in Materials Science ; Asymmetric Hydrogenation and Catalysis ; Catalysis and Hydrodesulfurization Studies
Authors: Yusuke Tahara | Junya Yamamoto | Takashi Nishiyama | Ren Tomisawa | Ryo Takigawa
Source: Sensors and Materials (article, 2024-04-08)
Field: Materials Science — Polymers and Plastics

Development of Surface-enhanced Raman Scattering Substrate Using Melt-blown Nonwoven Fabric Subjected to Electroless Ag Plating: A Basic Study The fabrication of the nanostructures required for surface-enhanced Raman scattering (SERS), which is increasingly used for chemical analysis, is complex and expensive.We demonstrated the feasibility of using low-cost, flexible SERS substrates produced using meltblown nonwoven polypropylene (PP) fabrics as the base material.First, nonwoven PP fabrics with fiber diameters of 5.7 3.3 m were prepared using the melt-blowing method.These fabrics were then hydrophilized using plasma treatment and densely modified with Ag nanoparticles with a diameter of approximately 90 nm by electroless plating involving a sensitization-activation process and the reduction of AgNO 3 .The SERS response of the Raman probe, 4-aminothiophenol (4-ATP), indicated that the resulting PP SERS substrates were more sensitive than a commercial low-cost SERS substrate made of laser nanopatterned soda lime glass coated with Ag in the concentration range of 10 -4 -10 -6 M. The responses for 10 -3 M 4-ATP after 3, 7, and 14 d were 103.0, 104.6, and 86.7%, respectively, based on the Raman peak at 1140 cm -1 measured on the day after fabrication (1 d).Thus, the fabricated PP SERS substrates are suitable for use as low-cost and flexible SERS substrates for chemical analysis. Materials science ; Electroless plating ; Raman scattering ; Substrate (aquarium) ; Plating (geology) ; Composite material ; Raman spectroscopy ; Surface (topology) ; Nonwoven fabric ; Optics ; Layer (electronics) ; Geology ; Fiber ; Geometry Conducting polymers and applications
Authors: Benjamin X. Shi | Flaviano Della Pia | Yasmine S. Al-Hamdani | Angelos Michaelides | Dario Alfè | Andrea Zen
Source: arXiv (Cornell University) (preprint, 2024-12-20)
Field: Chemistry — Physical and Theoretical Chemistry

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster theory with single, double and perturbative triple excitations [CCSD(T)] are considered two widely-trusted methods for treating non-covalent interactions. However, while they have been well-validated for small molecules, recent work has indicated that these two methods can disagree by more than 7.5 kcal/mol for larger systems. The origin of this discrepancy remains unknown. Moreover, the lack of systematic comparisons, particularly for medium-sized complexes, has made it difficult to identify which systems may be prone to such disagreements and the potential scale of these differences. In this work, we leverage the latest developments in DMC to compute interaction energies for the entire S66 dataset, containing 66 medium-sized complexes with a balanced representation of dispersion and electrostatic interactions. Comparison to previous CCSD(T) references reveals systematic trends, with DMC predicting stronger binding than CCSD(T) for electrostatic-dominated systems, while the binding becomes weaker for dispersion-dominated systems. We show that the relative strength of this discrepancy is correlated to the ratio of electrostatic and dispersion interactions, as obtained from energy decomposition analysis methods. Finally, we have pinpointed model systems: the hydrogen-bonded acetic acid dimer (ID 20) and dispersion-dominated uracil-cyclopentane dimer (ID 42), where these discrepancies are particularly prominent. These systems offer cost-effective benchmarks to guide future developments in DMC, CCSD(T) as well as the wider electronic structure theory community. Computer science ; Information retrieval ; Data science thermodynamics and calorimetric analyses
Authors: Jean‐Baptiste Vaney | C. Morin | Julie Carreaud | Christophe Candolfi | A. Piarristeguy | Mickaël Bigot | Judith Monnier | A. Pradel | Vivian Nassif | G.J. Cuello | Petr Levinský | B. Lenoir | Sylvian Cadars | Assil Bouzid | Olivier Masson | J.P. Laval | Julie Cornette | Maggy Colas | E. Alleno | Gaëlle Delaizir
Source: Journal of Alloys and Compounds (article, 2024-08-13)
Field: Materials Science — Materials Chemistry

AsTe3: A novel crystalline semiconductor with ultralow thermal conductivity obtained by congruent crystallization from parent glass International audience Crystallization ; Semiconductor ; Thermal conductivity ; Materials science ; Chemical engineering ; Conductivity ; Thermal ; Composite material ; Mineralogy ; Crystallography ; Chemistry ; Thermodynamics ; Optoelectronics ; Physical chemistry ; Physics Phase-change materials and chalcogenides ; Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films
Authors: W. Hreczuch | Beata Konopczyńska | Marcin Stasiak | Adam Andrzejewski | Krystyna Prochaska
Source: Molecules (article, 2024-02-02)
Field: Chemistry — Organic Chemistry

Adsorption Properties and Wettability of Ethoxy- and Propoxy- Derivatives of 2-Ethylhexanol as Sterically Specific Surfactant Structures 2-ethylhexanol, an oxo alcohol competitively priced on the global market, has not been explored intensively as a raw material for surfactants, due to its weak hydrophobic character. However, its sequenced propoxylation and ethoxylation yield an innovative amphiphilic structure, which exhibits unique interfacial activity. The paper presents the differences in the fractional composition of innovative surfactants derived from 2-EH alcohol prepared using alkali and dimetalcyanide catalysts, as well as examples of excellent adsorption and interfacial properties of the latter. The adsorption behavior of the synthesized compounds was explored using equilibrium surface tension (the du Noüy ring method), dynamic surface tension (the maximum gas bubble pressure method) and static/dynamic contact angle (the sessile drop method). The results from the adsorption tests conducted at the air/aqueous surfactant solution interface underwent comprehensive qualitative and quantitative analyses. Moreover, based on the experimentally obtained dynamic surface tension isotherms and the developed algorithm, the diffusion coefficients for these preparations were estimated, and it was shown that the diffusivity of these surfactants is higher compared to the commercial formulations. The study's outcomes in the testing of wettability indicate that new synthesized nonionic and anionic surfactants constitute an interesting group of amphiphiles with a wide application potential as effective wetting agents, especially in relation to the polymer surface. It should therefore be emphasized that the innovative surfactants described in this article, derived from 2-EH alcohol and prepared using dimetalcyanide catalysts, can successfully compete with conventional preparations such as ABS (Dodecylbenzenesulfonic Acid) or AES (Alcohol Ethoxysulphate) acid salts. Surface tension ; Pulmonary surfactant ; Wetting ; Adsorption ; Contact angle ; Chemical engineering ; Maximum bubble pressure method ; Chemistry ; Alkoxy group ; Organic chemistry ; Materials science ; Amphiphile ; Gibbs isotherm ; Polymer ; Composite material ; Thermodynamics ; Alkyl Surfactants and Colloidal Systems ; Advanced Polymer Synthesis and Characterization ; Environmental Chemistry and Analysis
Authors: Mingya Hao | Dongdong Wen | Rongbing Fu
Source: Polish Journal of Environmental Studies (article, 2024-09-03)
Field: Chemistry — Inorganic Chemistry

Coconut Shell Biochar Catalyst Activates SodiumPercarbonate for Rapid Rhodamine B Removal:Efficiency, Influencing Factors, and Mechanisms Biochar ; Catalysis ; Rhodamine B ; Chemistry ; Pulp and paper industry ; Shell (structure) ; Environmental chemistry ; Sodium ; Nuclear chemistry ; Waste management ; Organic chemistry ; Materials science ; Pyrolysis ; Composite material Coconut Research and Applications ; Electrochemical sensors and biosensors ; Water Quality Monitoring and Analysis
Authors: Jonas Šarlauskas
Source: Preprints.org (preprint, 2024-04-12)
Field: Materials Science — Materials Chemistry

Convenient Preparation, Thermal Properties and X-Ray Structure Determination of 2,3-Dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD): a Promising High Energy Density Material (HEDM) Abstract: : 2,3-dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD), molecular formula =C8H4N4O10 is a completely nitrated in aromatic ring 1,4-benzodioxane derivative. The con-venient method of TNBD synthesis was developed (yield=81 %). The detailed structure of this compound has been investigated by X-ray crystallography. The results of differential thermal analysis (DTA) obtained with twice re-crystallized material showed onset at 247 and isoterm at 288 0C, with further total degradation at 300 0C. The experimental density 1,85 g/cm3 of TNBD was determined by X-ray crystallography. The spectral properties of TNBD (NMR, FT-IR, Ra-man) were explored. The detonation properties of TNBD calculated by EXPLO 5 code was slightly superior in comparison to standard high energy material - tetryl (detonation velocity of TNBD - 7727 m/s; detonation pressure - 278 kbar; tetryl – 7570 m/s and 226.4 kbar at 1.614 g/cm3, or 260 kbar at higher density - 1.71 g/cm3. The obtained preliminary results might suggest TNBD can be a potential thermostable high energy and density material (HEDM). Thermal ; Energy density ; Materials science ; Chemistry ; Thermodynamics ; Physics ; Theoretical physics Thermal and Kinetic Analysis ; Energetic Materials and Combustion ; Inorganic and Organometallic Chemistry
Authors: Stevan Armaković | Daria Ilić | Boris Brkić
Source: International Journal of Molecular Sciences (article, 2024-08-07)
Field: Chemistry — Spectroscopy

Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems Bee alarm pheromones are essential molecules that are present in beehives when some threats occur in the bee population. In this work, we have applied multilevel modeling techniques to understand molecular interactions between representative bee alarm pheromones and polymers such as polymethyl siloxane (PDMS), polyethylene glycol (PEG), and their blend. This study aimed to check how these interactions can be manipulated to enable efficient separation of bee alarm pheromones in portable membrane inlet mass spectrometric (MIMS) systems using new membranes. The study involved the application of powerful computational atomistic methods based on a combination of modern semiempirical (GFN2-xTB), first principles (DFT), and force-field calculations. As a fundamental work material for the separation of molecules, we considered the PDMS polymer, a well-known sorbent material known to be applicable for light polar molecules. To improve its applicability as a sorbent material for heavier polar molecules, we considered two main factors-temperature and the addition of PEG polymer. Additional insights into molecular interactions were obtained by studying intrinsic reactive properties and noncovalent interactions between bee alarm pheromones and PDMS and PEG polymer chains. Membrane ; Sex pheromone ; Chromatography ; Inlet ; Chemistry ; ALARM ; Separation (statistics) ; Bee venom ; Biology ; Computer science ; Engineering ; Biochemistry ; Botany ; Mechanical engineering ; Electrical engineering ; Zoology Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Zenebe Tadesse Tsegay | Sofia Agriopoulou | Moufida Chaari | Slim Smaoui | Theodoros Varzakas
Source: Preprints.org (preprint, 2024-03-26)
Field: Chemistry — Analytical Chemistry

Statistical Optimization Strategies for the Extraction Process Parameters of Bioactive Molecules from Seafood Byproducts Extraction techniques of important bioactive molecules from the major concern of Seafood byproducts are getting emphasis for better valorization. Employing green extraction technologies for efficient and quality production of these bioactive molecules is also strictly required. Hence, understanding the extraction process parameters to effectively design an applicable optimization strategy could make this real. In this review, statistical optimization strategies applied for the extraction process parameters of bioactive molecules from Seafood byproducts are focused. The type of experimental designs, and techniques applied to criticize and validate the effects of independent variables on the extraction output was addressed. Dominant parameters studied were enzyme/substrate ratio, pH, time, temperature and power of extraction instruments. The yield of bioactive compounds, chitin and chitosan, proteins and peptides, enzymes and carotenoids (Astaxanthins) were the most studied responses. Efficiency and/or economic and quality considerations and their selected optimization strategies that favour the production of potential bioactive molecules were also reviewed. Extraction (chemistry) ; Process (computing) ; Process engineering ; Biochemical engineering ; Process optimization ; Chemistry ; Computer science ; Chromatography ; Food science ; Pulp and paper industry ; Business ; Environmental science ; Engineering ; Environmental engineering Spectroscopy and Chemometric Analyses