jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Callum J. McHugh
Source: Acta Crystallographica Section C Structural Chemistry (article, 2024-10-31)
Field: Materials Science — Materials Chemistry

Crystal clear: the impact of crystal structure in the development of high-performance organic semiconductors In their contribution to the `Best practice in crystallography' series, Schweicher et al. [(2024). Acta Cryst. C80, 601–611] present a compelling overview, describing the importance and influence of mol­ecular structure, crystal packing and crystal lattice dynamics on both theoretical and experimental charge transport behaviour in crystalline environments. Crystal (programming language) ; Organic semiconductor ; Materials science ; Semiconductor ; Crystal growth ; Crystal structure ; Crystallography ; Optoelectronics ; Chemistry ; Computer science Machine Learning in Materials Science ; Semiconductor materials and interfaces
Authors: Deri Agustiawan | Winda Rahmalia | Andi Hairil Alimuddin | Dwi Imam Prayitno | Endah Sayekti
Source: Jurnal Kelautan Tropis (article, 2024-05-28)
Field: Chemistry — Inorganic Chemistry

Thermostability and Photostability of Shrimp Waste Oil Based on Sun Protection Factor Value, Erythema Transmission, Pigmentation Transmission and Free Fatty Acid Content The high production of shrimp is accompanied by an increase in by-products (cephalothorax, carapace, and tail), which are discarded as waste. Therefore, a solution is needed to convert shrimp waste into economic value products like shrimp waste oil (SWO). SWO contains fatty acids and astaxanthin, which have antioxidant activity to scavenge free radicals, so it can prevent skin damage such as wrinkles and dryness. Due to its fatty acids and astaxanthin content, SWO can be applied as a sunscreen. However, heating and irradiation can degrade bioactive compounds that are beneficial for health. Thermostability and photostability tests are needed to determine the best storage conditions for SWO based on sun protector factor (SPF) values, erythema transmission (%Te), pigmentation transmission (%Tp), and free fatty acid (FFA) content. The yield of SWO obtained was 2.569% from 100 grams of dry shrimp waste weight. Analysis by using FTIR showed the presence of astaxanthin content in SWO, while GC-MS showed that the SWO contains up to 32.66% of hexanoic acid. SWO thermostability and photostability tests showed a decrease in SPF values and an increase in %Te and %Tp as heating and irradiation time increased. This is due to the photobleaching effect. There was no significant change in the FFA value, indicating that SWO is quite resistant to heating and irradiation. Food science ; Astaxanthin ; Shrimp ; Chemistry ; Fatty acid ; Thermostability ; Biochemistry ; Biology ; Carotenoid ; Fishery Coconut Research and Applications ; Neurobiology and Insect Physiology Research ; Edible Oils Quality and Analysis
Authors: S. Mostafa | Raafat hassan azzam | Maysa M. Reda
Source: Journal of Textiles Coloration and Polymer Science (article, 2024-09-15)
Field: Materials Science — Biomaterials

Nanotechnology in the biomedical field for non-woven fiber via Electrospinning technique embedded with ZnO / GO on wound healing (cell migration) Introduction: Chronic wounds represent a significant public health challenge, particularly for older individuals with comorbidities. This research aims to explore the potential of nanotechnology developments in the biomedical field, specifically investigating the use of polyurethane nanofiber embedded with a combination of Zinc Oxide (ZnO) and Graphene Oxide (GO) for wound healing applications. Methods: the study utilized the electrospinning method to fabricate the polyurethane nanofibers, and a green synthesis approach of zinc oxide. The wound healing properties of the ZnO-GO-embedded polyurethane nanofibers were evaluated through a series of characterization techniques, including cell migration assays, scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). Conclusion: The findings of this research suggest that the utilization of polyurethane nanofibers could be a viable approach for addressing the challenges associated with chronic wound management. Electrospinning ; Wound healing ; Materials science ; Fiber ; Nanotechnology ; Wound dressing ; Composite material ; Polymer ; Medicine ; Surgery Electrospun Nanofibers in Biomedical Applications
Authors: Aloïs Castellano | J. P. Alvarinhas Batista | Olle Hellman | Arnaud Verstraete
Source: arXiv (Cornell University) (preprint, 2024-11-22)
Field: Materials Science — Ceramics and Composites

Mode-coupling formulation of heat transport in anharmonic materials The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access thermal conductivity in anharmonic crystals, beyond the harmonic approximation and perturbation theory, is still lacking. In this work, we derive a theory of heat transport of anharmonic crystals, using the mode-coupling theory of anharmonic lattice dynamics. Starting from the Green-Kubo formula, we develop the thermal conductivity tensor based on the system's dynamical susceptibility, or spectral function. Our results account for both the diagonal and off-diagonal contributions of the heat current, with and without collective effects. We implement our theory in the TDEP package, and have notably introduced a Monte Carlo scheme to compute phonon scattering due to third- and fourth-order interactions, achieving a substantial reduction in computational cost which enables full convergence of such calculations for the first time. We apply our methodology to systems with varying regimes of anharmonicity and thermal conductivity to demonstrate its universality. These applications highlight the importance of the phonon renormalizations and their interactions beyond the harmonic order. Overall, our work advances the understanding of thermal conductivity in anharmonic crystals and provides a theoretically robust framework for predicting heat transport in complex materials. Anharmonicity ; Coupling (piping) ; Mode (computer interface) ; Materials science ; Physics ; Mechanics ; Condensed matter physics ; Computer science ; Composite material Advanced ceramic materials synthesis ; Material Properties and Applications
Authors: Yaqing He | Weiqing Wang | Yingtian Chi | Jiarong Li | Xinyan Zhang | Bowen Liu
Source: Research Square (preprint, 2024-09-26)
Field: Materials Science — Materials Chemistry

Modeling and Optimization Control of SOEC with Flexible Adjustment Capabilities Control (management) ; Computer science ; Mathematical optimization ; Economics ; Mathematics ; Artificial intelligence Advancements in Solid Oxide Fuel Cells ; Advanced Control Systems Optimization ; Fuel Cells and Related Materials
Authors: D. Shevchenko | Yuriy I. Horak | Мыкола Д. Обушак | N.I. Tischenko | D. B. Pyshna | Iryna SOBECHKO
Source: Proceedings of the Shevchenko Scientific Society Series Сhemical sciences (article, 2024-10-04)
Field: Chemistry — Organic Chemistry

EXPERIMENTAL STUDIES OF THERMODYNAMIC PROPERTIES OF 3-(5-PHENYLPYRROL-2-YL)-PROPANOIC ACID For the first time, an experimental determination of the main (basic) thermodynamic properties of 3-(5-phenylpyrrol-2-yl)-propanoic acid was carried out using differential thermal and thermogravimetric methods of analysis and combustion bomb calorimetry. The values of the enthalpy of sublimation at 298 K and the enthalpy of formation in the gaseous state were calculated using the values of the enthalpies of vaporization and fusion, which were recalculated to 298 K, and the enthalpy of formation in the condensed state. The applicability of the Domalsky additive method for calculating the enthalpies of formation in the condensed and gaseous states is shown. Thermodynamic parameters will be crucial in the development of technological processes for the synthesis, purification, use, storage and transportation of 3-(5-phenylpyrrol-2-yl)-propanoic acid, as this compound exhibit biological activity, evidenced by the preliminary assessment of the molecule structure using the web-based program SuperPred, and will have potential use in the production of medicines. Propanoic acid ; Sublimation (psychology) ; Chemistry ; Enthalpy ; Vaporization ; Thermogravimetric analysis ; Thermodynamics ; Enthalpy of vaporization ; Enthalpy of fusion ; Standard enthalpy of formation ; Molecule ; Combustion ; Enthalpy of sublimation ; Differential scanning calorimetry ; Physical chemistry ; Organic chemistry ; Melting point Chemical Thermodynamics and Molecular Structure ; Free Radicals and Antioxidants ; Analytical Chemistry and Chromatography
Authors: Otar Mikautadze | Dali Chkheidze | Temur Kotishadze | Mikheil Surguladze
Source: Research Square (preprint, 2024-03-05)
Field: Chemistry — Analytical Chemistry

Preparation of protein imprinted gelatin/N-Vinylformamide hydrogel membrane protein grafted on polyurethane Abstract Using polyurethane (PU) as the carrier, membrane protein as the template, N-Vinylformamide (NVF) as the monomer, and 1,4-Butanediol diglycidyl ether (BDDE) as the crosslinker, in the presence of gelatin, and initiated by ultraviolet radiation, the hydrogel PU-NVF-Gelatin was prepared. The effects of monomer concentration, crosslinker concentration, and gelatin concentration on the adsorption capacity for the membrane protein and the imprinting efficiency were studied. The results showed that the maximum adsorption capacity for the membrane protein on the PU-grafted imprinted hydrogel was achieved when the monomer mass fraction was 5%, the crosslinker mass fraction was 3%, and the gelatin mass fraction was 0.6%. Gelatin ; Polyurethane ; Membrane ; Chemistry ; Chemical engineering ; Materials science ; Polymer chemistry ; Composite material ; Biochemistry ; Engineering Analytical chemistry methods development
Authors: Sadettin Y. Ugurlu | Ramazan Enisoglu
Source: OAJ Materials and Devices (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Investigation of metallacages for cisplatin encapsulation using Density Functional Theory (DFT) Cancer is highly complex, including cross-talks between signalling pathways and multiple genes. Fortunately, successful anti-cancer drugs, such as cisplatin, are promising to treat cancer. Despite its clinical success, cisplatin presents several issues, including neurotoxicity, ototoxicity, nephrotoxicity, and drug resistance. New supramolecular drug delivery systems can fix these problems with the effective cancer drug cisplatin. This research aims to optimise novel supramolecular drug delivery systems—metallacage (M2L4 (M = metal, L = ligand)—that can be used to encapsulate cisplatin to protect it from metabolism. Specifically, we investigated the shape and stability of ten metallacages using different metals: Pt2+, Pd2+, Ni2+, Cu2+ and Au3+ using Density Functional Theory (DFT) methods to encapsulate one or two cisplatin molecules. Therefore, we utilised WebMo to run PBE0 and Hartree Fock theories, using LanL2DZ as a basis set. The results demonstrate that PBE0/LanL2DZ is the best method to describe the cages. The results show that Endo-N Ni2L4and Endo-N Cu2L4cages are the best ways to encapsulate cisplatins one and two. Endo-C Pt2L4and Endo-C Au2L4, on the other hand, are the least suitable systems for encapsulating cisplatins. Furthermore, Endo-C cages are farther from ground-state energy because they are higherthan Endo-N cages. Therefore,Endo-N cages are superior to Endo-C cages for the encapsulation of cisplatin. Density functional theory ; Encapsulation (networking) ; Cisplatin ; Computer science ; Materials science ; Chemistry ; Computational chemistry ; Computer network ; Biology ; Genetics Thermal and Kinetic Analysis ; Inorganic and Organometallic Chemistry ; X-ray Diffraction in Crystallography
Authors: Chopade Pavankumar D | Shaikh Anwar Rafique
Source: International Journal of Pharmaceutical Quality Assurance (article, 2024-12-25)
Field: Chemistry — Organic Chemistry

Exploring Novel Ester Linked 1,4-Disubstituted 1, 2, 3 Triazole Derivatives: Design, Regioselective Synthesis and Antiviral Activity as Hemagglutinin and Neuraminidase Inhibitors 1, 2, 3 triazoles and its derivatives plays crucial role in medicinal chemistry. They emerged as a pharmacologically significant scaffold in several viral infections due to its broad spectrum and potent activity. Severe viral Diseases like Covid-19, Ebola virus, Swine Flu are emerging now a day and are found fatal. Currently a very few of antiviral chemotherapeutic agents available, It is essential to prioritize the development of potential antiviral drugs to combat the spread of deadly viral infections. The current study involves the combination of Alkyne and Azide through the convenient Copper catalysed 1,3-dipolar cycloaddition of Huisgen’s reaction approach to form 1, 4-disubstituted (regioselective) ester linked 1,2,3-triazoles. The reaction was mediated by Sodium Ascorbate, whereas Cu(I) was used as an efficient, non-toxic and easily available inorganic catalyst. Newly prepared derivatives are identified and assured by thin layer Chromatography, Physical constant and other spectroscopic methods like Infrared, NMR 1H and 13C and Mass. Raised atom economy, good yields, mild reaction condition and low environmental impact makes this process is of considerable synthetic advantages. Assessment of the synthesized compounds for antiviral activity demonstrated their optimum effectiveness against the (H1N1) influenza Swine Flu virus. Neuraminidase ; Regioselectivity ; Triazole ; Click chemistry ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Enzyme ; Biochemistry ; Organic chemistry ; Catalysis Synthesis and Characterization of Heterocyclic Compounds ; Click Chemistry and Applications ; Synthesis and biological activity
Authors: Yuxing Zhou | Stephen R. Elliott | Daniel F. Thomas du Toit | Wei Zhang | Volker L. Deringer
Source: arXiv (Cornell University) (preprint, 2024-09-05)
Field: Materials Science — Materials Chemistry

The pathway to chirality in elemental tellurium Chiral crystals, like chiral molecules, cannot be superimposed onto their mirror images -- a fundamental property that has been linked to interesting physical behavior and exploited in functional devices. Among the simplest inorganic systems with crystallographic chirality, elemental tellurium adopts crystal structures with right- or left-handed chains. However, understanding the formation mechanisms of those structures has been difficult due to the rapid crystallization of Te, which reaches the spatial and temporal resolution limits of even the most advanced experiments. Here, we report ultra-large-scale, quantum-mechanically accurate simulations that reveal mechanisms of crystallization and the origin of crystallographic chirality in solid Te. We identify a characteristic, disordered cube-like structural motif -- a transient bonding environment with only nanosecond lifetime -- that enables both the rapid crystallization of Te and mediates chirality transfer. Based on the resulting microscopic understanding, we are able to explain the switching behavior of Te-based electrical devices. Chirality (physics) ; Tellurium ; Chemistry ; Materials science ; Physics ; Inorganic chemistry ; Chiral symmetry ; Quantum mechanics Solid-state spectroscopy and crystallography ; Advanced Semiconductor Detectors and Materials ; Phase-change materials and chalcogenides
Authors: A N M Nafiz Abeer | Sanket Jantre | Nathan M. Urban | Byung-Jun Yoon
Source: arXiv (Cornell University) (preprint, 2024-04-30)
Field: Materials Science — Materials Chemistry

Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design Deep generative models have been accelerating the inverse design process in material and drug design. Unlike their counterpart property predictors in typical molecular design frameworks, generative molecular design models have seen fewer efforts on uncertainty quantification (UQ) due to computational challenges in Bayesian inference posed by their large number of parameters. In this work, we focus on the junction-tree variational autoencoder (JT-VAE), a popular model for generative molecular design, and address this issue by leveraging the low dimensional active subspace to capture the uncertainty in the model parameters. Specifically, we approximate the posterior distribution over the active subspace parameters to estimate the epistemic model uncertainty in an extremely high dimensional parameter space. The proposed UQ scheme does not require alteration of the model architecture, making it readily applicable to any pre-trained model. Our experiments demonstrate the efficacy of the AS-based UQ and its potential impact on molecular optimization by exploring the model diversity under epistemic uncertainty. Linear subspace ; Uncertainty quantification ; Generative model ; Generative grammar ; Computer science ; Artificial intelligence ; Epistemology ; Data science ; Management science ; Machine learning ; Philosophy ; Mathematics ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Jiankun Wang | Lin Chen | Jing Feng
Source: Journal of Advanced Ceramics (article, 2024-02-01)
Field: Materials Science — Ceramics and Composites

Multidimensional structural design of pioneer oxide ceramics with melting points above 3000 °C Thermal protective materials that remain stable above 3000 °C are crucial for hypersonic vehicles and nuclear fusion systems, yet reported non-radioactive oxides melt below this threshold. Zhou et al. demonstrate a cation-engineering strategy that couples crystallographic symmetry, coordination number, valence electron concentration (VEC), cation radius, and metal-oxygen bonding to raise the melting temperature of fluorite-type oxides. Guided by the above multi-dimensional design framework, Ta-doped HfO<sub>2</sub> is experimentally validated to have a melting point surpassing 3000 °C, which is confirmed as the first non-radioactive oxide with a melting point beyond 3000 °C. This perspective distills the underlying symmetry-VEC-bonding design principles and discusses how they can guide the discovery and engineering integration of ultrahigh-temperature oxide ceramics. Melting point ; Oxide ; Structural material ; Ceramic ; Fusion ; Valence (chemistry) ; Fusible alloy ; Valence electron Advanced ceramic materials synthesis ; Fusion materials and technologies ; Nuclear materials and radiation effects
Authors: Timo Schuett | Patrick Endres | Julian Kimmig | R. D. Lorenz | Yannik Köster | Steffi Stumpf | Stefan Zechel | Ulrich S. Schubert
Source: Journal of Applied Polymer Science (article, 2024-07-16)
Field: Chemistry — Organic Chemistry

Automated screening of precipitation polymerizations and evaluation using image recognition for divinylbenzene and methacrylic acid Abstract By applying automated high‐throughput experimentation, 63 precipitation polymerizations of divinylbenzene and methacrylic acid were performed with a total of 1638 samples analyzed by gas chromatography (GC), nuclear magnetic resonance (NMR) spectroscopy, and scanning electron microscopy (SEM). The conversion of each reaction was investigated revealing the best substrate concentrations within the current setup. The GC evaluation was performed automatically via a new custom‐made Python script significantly reducing the time to evaluate the results. Furthermore, the particle growth was monitored by utilizing an innovative image recognition tool to identify particles and their respective sizes using SEM images. Furthermore, a statistical particle size distribution analysis was performed, which is hardly achievable in reasonable time by classical evaluation methods. Using this new procedure, the highest conversion (70%) as well as the largest particles (3700 nm) have been obtained utilizing a high initial monomer (5 vol%) and initiator (5 mol%) concentration. Accordingly, the smallest particles (245 nm) yielded from the lowest starting concentration (1 vol% monomer and 1 mol% initiator). Methacrylic acid ; Divinylbenzene ; Monomer ; Materials science ; Particle size ; Scanning electron microscope ; Precipitation polymerization ; Particle (ecology) ; Precipitation ; Analytical Chemistry (journal) ; Copolymer ; Chromatography ; Polymer ; Chemistry ; Radical polymerization ; Styrene ; Physics ; Physical chemistry ; Composite material Advanced Polymer Synthesis and Characterization ; Analytical Chemistry and Chromatography ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Baya Melik | M. Nouadji | Saida Marmi | Lynda Abdelli | Fatima Z. Lemmadi | Messaoud Legouera
Source: STUDIES IN ENGINEERING AND EXACT SCIENCES (article, 2024-12-24)
Field: Materials Science — Ceramics and Composites

Structural, and Physical properties of Antimonite glass in the (80-x) Sb2O3-20PbO-xZnO ternary system The study of vitreous systems based on antimony oxide Sb2O3 has been investigated. The glass formation limits in the Sb2O3-PbO-ZnO ternary system are reported. The Tg is greater than 300°C, according to thermal measurements performed using differential scanning calorimetry. Tg increases with the zinc oxide content as a general rule. In the (80-x) Sb2O3-20PbO-xZnO system, the effect of ZnO substitution on optical and physical properties was investigated: As zinc oxide concentration rises, so do Vickers hardness and Young's modulus. E or density, an inverse relationship is observed. UV transmission has been stabilized at around 75%. The Urbach's band gap of the glass sample, 05% ZnO, is 2.69 eV, and it has a multiphonon relaxation with length =7.16m. FTIR and Raman spectra provide information on the structural of the glass, specifically the formation of pyramids based on triangular SbO3. Differential scanning calorimetry ; Ternary operation ; Materials science ; Raman spectroscopy ; Analytical Chemistry (journal) ; Zinc ; Band gap ; Antimony ; Oxide ; Antimony oxide ; Ternary numeral system ; Fourier transform infrared spectroscopy ; Mineralogy ; Chemical engineering ; Chemistry ; Metallurgy ; Optics ; Thermodynamics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Material Science and Thermodynamics