jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Suvi Arola | Zhennan Kou | Bart J. M. Rooijakkers | Rama Velagapudi | Maria Sammalkorpi | Markus B. Linder
Source: Cellulose (article, 2022-06-11)
Field: Materials Science — Biomaterials

On the mechanism for the highly sensitive response of cellulose nanofiber hydrogels to the presence of ionic solutes Abstract Hydrogels formed by cellulose nanofibers (CNFs) find use in a variety of applications. CNF hydrogels generally stiffen and ultimately flocculate with increasing salt concentrations. While charge repulsion explains the behavior of nanocellulose variants that have been stabilized by charged groups, it has been a puzzle why ions have such a pronounced effect also on CNFs with unmodified surfaces. We studied the effect of ionic solutes on native CNF hydrogels, and found that already at very low concentrations of around 1 mM, ions cause crowding of the hydrogels. The ionic solutes used were NaCl, Na 2 SO 4 , NaI, NaSCN, and sodium acetate. For the hydrogels, we used low densities of CNFs which lead to relatively weak gels that were highly sensitive to salts. Screening of the electrical double layer could not explain the results at such low ion concentrations. To understand cellulose-ion interactions, we used computational molecular dynamics simulations. The results provide an explanation by the effect of ions on the structure of the hydration layers of the cellulose. Understanding how and why ions affect the properties of native CNF hydrogels can help in for example manufacture of CNFs and when using CNFs as material components, substrates for enzymes, or as rheology modifiers. Ion-effects on the hydration layer of cellulose may also be important for more fundamental understanding of interfacial interactions of cellulose with water under different conditions. Graphical abstract Self-healing hydrogels ; Cellulose ; Nanocellulose ; Nanofiber ; Chemical engineering ; Materials science ; Ionic bonding ; Rheology ; Ion ; Salt (chemistry) ; Polymer chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material Advanced Cellulose Research Studies ; Polysaccharides and Plant Cell Walls ; Lignin and Wood Chemistry
Authors: Shuaihua Lu | Qionghua Zhou | Xinyu Chen | Zhilong Song | Jinlan Wang
Source: National Science Review (article, 2022-06-11)
Field: Materials Science — Materials Chemistry

Inverse design with deep generative models: next step in materials discovery Data-driven inverse design for inorganic functional materials is a rapidly emerging field, which aims to automatically design innovative materials with target properties and to enable property-to-structure material discovery. Inverse ; Generative grammar ; Property (philosophy) ; Computer science ; Field (mathematics) ; Inverse problem ; Data science ; Artificial intelligence ; Mathematics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Computational Drug Discovery Methods
Authors: Teng Long | Yixuan Zhang | Nuno M. Fortunato | Chen Shen | Mian Dai | Hongbin Zhang
Source: Acta Materialia (article, 2022-03-29)
Field: Materials Science — Materials Chemistry

Inverse design of crystal structures for multicomponent systems We developed an inverse design framework, constrained crystal deep convolutional generative adversarial networks (CCDCGAN), enabling automated generation of stable multicomponent crystal structures. Their formation energy can be optimized in the latent space based on reversible crystal images with continuous representation. After training by 52,615 crystal structures from Materials Project, the CCDCGAN model is able to generate new crystal structure. It is demonstrated that when 9160 crystal structures are generated by CCDCGAN, 8310 of them have not been reported in the training set. Detailed analysis on 15 selected materials systems of the generated structures reveals that unreported crystal structures below the convex hull can be discovered in 6 of them. Moreover, the generation efficiency can be further improved by considering extra hypothetical structures in the training. This paves the way to perform inverse design of multicomponent materials with possible multi-objective optimization. Crystal (programming language) ; Materials science ; Inverse ; Crystal structure ; Representation (politics) ; Convex hull ; Set (abstract data type) ; Crystal structure prediction ; Hull ; Computer science ; Algorithm ; Regular polygon ; Crystallography ; Mathematics ; Geometry Machine Learning in Materials Science ; Thermography and Photoacoustic Techniques ; X-ray Diffraction in Crystallography
Authors: Kaixing Fu | Youqin Zhang | Hengzhi Liu | Chunyu Lv | Jing Guo | Jinming Luo | Kai Yin | Shenglian Luo
Source: Chemosphere (article, 2022-05-23)
Field: Chemistry — Inorganic Chemistry

Construction of metal-organic framework/polymer beads for efficient lead ions removal from water: Experiment studies and full-scale performance prediction Adsorption ; Carboxylate ; Metal ions in aqueous solution ; Metal ; Chemistry ; Humic acid ; Polymer ; Metal-organic framework ; Chemical engineering ; Inorganic chemistry ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Muhammad Yasir | Fahanwi Asabuwa Ngwabebhoh | Tomáš Šopí­k | Hassan Ali | Vladimír Sedlařík
Source: Journal of environmental chemical engineering (article, 2022-04-28)
Field: Materials Science — Polymers and Plastics

Electrospun polyurethane nanofibers coated with polyaniline/polyvinyl alcohol as ultrafiltration membranes for the removal of ethinylestradiol hormone micropollutant from aqueous phase Polyvinyl alcohol ; Adsorption ; Chemical engineering ; Membrane ; Materials science ; Nanofiber ; Langmuir adsorption model ; Polyaniline ; Chemistry ; Polyurethane ; Chromatography ; Nuclear chemistry ; Organic chemistry ; Polymer Polymer Nanocomposite Synthesis and Irradiation ; Electrochemical sensors and biosensors ; Conducting polymers and applications
Authors: Maria Sadia | Izaz Ahmad | Faiz Ali | Muhammad Zahoor | Riaz Ullah | Farhat Ali Khan | Essam A. Ali | Amir Sohail
Source: Molecules (article, 2022-05-19)
Field: Chemistry — Analytical Chemistry

Selective Removal of the Emerging Dye Basic Blue 3 via Molecularly Imprinting Technique A molecularly imprinting polymer (MIP) was synthesized for Basic Blue 3 dye and applied to wastewater for the adsorption of a target template. The MIPs were synthesized by bulk polymerization using methacrylic acid (MAA) and ethylene glycol dimethacrylate (EGDMA). Basic Blue 3 dye (BB-3), 2,2'-azobisisobutyronitrile (AIBN) and methanol were used as a functional monomer, cross linker, template, initiator and porogenic solvent, respectively, while non-imprinting polymers (NIP) were synthesized by the same procedure but without template molecules. The contact time was 25 min for the adsorption of BB-3 dye from 10 mL of spiked solution using 25 mg polymer. The adsorption of dye (BB-3) on the MIP followed the pseudo-second order kinetic (k<sub>2</sub> = 0.0079 mg·g<sup>-1</sup>·min<sup>-1</sup>), and it was according to the Langmuir isotherm, with maximum adsorption capacities of 78.13, 85.4 and 99.0 mg·g<sup>-1</sup> of the MIP at 283 K, 298 K and 313 K, respectively and 7 mg·g<sup>-1</sup> for the NIP. The negative values of ΔG° indicate that the removal of dye by the molecularly imprinting polymer and non-imprinting polymer is spontaneous, and the positive values of ΔH° and ΔS° indicate that the process is endothermic and occurred with the increase of randomness. The selectivity of the MIP for BB-3 dye was investigated in the presence of structurally similar as well as different dyes, but the MIP showed higher selectivity than the NIP. The imprinted polymer showed 96% rebinding capacity at 313 K towards the template, and the calculated imprinted factor and Kd value were 10.73 and 2.62, respectively. In this work, the MIP showed a greater potential of selectivity for the template from wastewater relative to the closely similar compounds. Imprinting (psychology) ; Molecular imprinting ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Selectivity ; Biochemistry ; Catalysis ; Gene Dye analysis and toxicity ; Adsorption and biosorption for pollutant removal ; Analytical chemistry methods development
Authors: Ahmad E. Mohamed | Walid E. Elgammal | Aya M. Dawaba | Ahmed G. Ibrahim | Amr Fouda | Saber M. Hassan
Source: Applied Biological Chemistry (article, 2022-08-11)
Field: Materials Science — Biomaterials

A novel 1,3,4-thiadiazole modified chitosan: synthesis, characterization, antimicrobial activity, and release study from film dressings Abstract Herein, two new polymers designated as Cs-EATT and Cs-BATT have been synthesized via linking the chitosan with the synthesized 1,3,4-thiadiazole compounds. They were characterized using 1 H, 13 C-NMR, FT-IR, TGA, Elemental analysis, Mass spectrum, and UV–vis spectrophotometer. The synthesized polymers exhibit high activity to control the growth of pathogenic bacteria ( S. aureus , B. subtilis , E. coli, and P. aeruginosa ), and unicellular fungi ( C. albicans ). The MIC values were in the range of 25–100 µg mL –1 for Cs-EATT and 25–200 µg mL –1 for Cs-BATT with varied clear zones. The new polymers were mixed with three film-forming agents: polyvinyl alcohol, hydroxyethyl cellulose, and carboxymethyl cellulose to form six film dressings designated as E1, E2, and E3 for Cs-EATT, and B1, B2, and B3 for Cs-BATT, respectively. The evaluation of film dressings showed that the formed films had transparency, uniformity, homogeneity, elasticity, and non-irritation pH values for skin within the normal range. The maximum percentages of Cs-E/B-ATT content were recorded for film dressings E2 and B2, with values of 92.5% and 94.9%, respectively. Also, the release percentages varied according to film dressing formulation, with values in the ranges of 83.88–93.2% for Cs-EATT and (87.7–97.35%) for Cs-EATT after 9 h. Chemistry ; Chitosan ; Nuclear chemistry ; Polymer ; Polyvinyl alcohol ; Antimicrobial ; Carboxymethyl cellulose ; Candida albicans ; Antifungal ; Cellulose ; Organic chemistry ; Microbiology Nanocomposite Films for Food Packaging ; Antimicrobial agents and applications ; Polydiacetylene-based materials and applications
Authors: Yukun Zhong | Xueliang Mu | U Kei Cheang
Source: Nanoscale Advances (article, 2022-01-01)
Field: Chemistry — Inorganic Chemistry

High-performance and selective adsorption of ZIF-8/MIL-100 hybrids towards organic pollutants Environmental contamination by organic pollutants has become a pressing concern. In this study, metal-organic framework composites with a core-shell structure of MIL-100 wrapped around ZIF-8 (ZIF-MIL hybrids) were synthesized and characterized for their effectiveness to remove organic pollutants. First, a sequence of routine characterizations will examine the ZIF-MIL series samples' physicochemical properties and morphological characteristics. Then, the adsorption capacities of ZIF-MIL towards organic pollutants, including cationic dyes (methylene blue (MB), and rhodamine B (RHB)), anionic dyes (methyl orange (MO)), neutral pollutants (Sudan III (SD-III), tetracycline (TC) and amoxicillin (AMX)), were investigated. Among the ZIF-MIL series, ZIF-MIL-4 has an excellent specific surface area with high uptake of TC (1288 mg g<sup>-1</sup>) and RHB (1181 mg g<sup>-1</sup>). Based on the adsorption data from kinetic and dynamic studies, the adsorption process was closest to the pseudo-second-order kinetic model and Freundlich isotherm. In terms of thermodynamic parameter values, the adsorption of TC is an endothermic and spontaneous process, while the adsorption of RHB is an exothermic and spontaneous process. Furthermore, the reusability and selectivity studies of ZIF-MIL-4 towards TC and RHB exhibited significant regeneration ability and high selectivity. The effects of ionic strength and pH on pollutant removal efficiency were also tested. The experimental results showed that the main interactions between ZIF-MIL-4 and RHB or TC were weak coordination, electrostatic, hydrogen bonding, and π-π stacking interactions. Thus, the proposed MOF hybrid, by forming mixtures with other MOFs, can be a potential purifier with improved adsorption capacity and selectivity for organic pollutants as well as self-reusability. Adsorption ; Pollutant ; Environmental chemistry ; Hybrid ; Metal-organic framework ; Chemistry ; Chemical engineering ; Organic chemistry ; Engineering ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Advanced Photocatalysis Techniques
Authors: Qingjun Guan | Ying Sui | Chufeng Liu | Yongjie Wang | Chuxiong Zeng | Weijian Yu | Zhiyong Gao | Zhenyue Zang | Ruan Chi
Source: Minerals (article, 2022-05-31)
Field: Chemistry — Inorganic Chemistry

Characterization and Leaching Kinetics of Rare Earth Elements from Phosphogypsum in Hydrochloric Acid The characterization and leaching mechanism of REEs from phosphogypsum (PG) in HCl was studied in-depth. REEs contained in the PG were 208 ppm, of which Y, La, Ce, and Nd were the four most abundant elements. The modes of occurrence of rare earth elements (REEs) in the PG were quantified using the sequential chemical extraction (SCE) method. Among the five REE occurrence species, the metal oxide form accounted for the largest proportion, followed by the residual, organic matter, and ion-exchangeable fractions, and REEs bound to carbonates were the least. From the comparison of the distributions of REEs and calcium in different occurrence states, it can be determined that REEs contained in the PG were mainly present in the residue state (existed in the gypsum lattice) and the metal oxide state (easily leached). The leaching results show that the suitable leaching conditions were acid concentration of 1.65 mol/L, S/L ratio of 1/10, and reaction temperature of 60 °C. At the condition, the maximum leaching efficiency for ∑REE was 65.6%, of which the yttrium leaching rate was the highest and reached 73.8%. Importantly, A new kinetic equation based on the cylindrical shrinking core model (SCM) was deduced and could well describe REE leaching process from PG. The apparent activation energy for ∑REE leaching was determined to be 20.65 kJ·mol−1. Phosphogypsum ; Leaching (pedology) ; Yttrium ; Chemistry ; Metal ; Hydrochloric acid ; Oxide ; Lixiviant ; Lead smelting ; Mineralogy ; Inorganic chemistry ; Smelting ; Sulfuric acid ; Geology ; Soil water ; Raw material Radioactive element chemistry and processing ; Extraction and Separation Processes ; Geochemistry and Elemental Analysis
Authors: Hanbo Li | Xinshuang Gao | Chengqi Zhang | Yinglu Ji | Zhijian Hu | Xiaochun Wu
Source: Biosensors (review, 2022-11-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gold-Nanoparticle-Based Chiral Plasmonic Nanostructures and Their Biomedical Applications As chiral antennas, plasmonic nanoparticles (NPs) can enhance chiral responses of chiral materials by forming hybrid structures and improving their own chirality preference as well. Chirality-dependent properties of plasmonic NPs broaden application potentials of chiral nanostructures in the biomedical field. Herein, we review the wet-chemical synthesis and self-assembly fabrication of gold-NP-based chiral nanostructures. Discrete chiral NPs are mainly obtained via the seed-mediated growth of achiral gold NPs under the guide of chiral molecules during growth. Irradiation with chiral light during growth is demonstrated to be a promising method for chirality control. Chiral assemblies are fabricated via the bottom-up assembly of achiral gold NPs using chiral linkers or guided by chiral templates, which exhibit large chiroplasmonic activities. In describing recent advances, emphasis is placed on the design and synthesis of chiral nanostructures with the tuning and amplification of plasmonic circular dichroism responses. In addition, the review discusses the most recent or even emerging trends in biomedical fields from biosensing and imaging to disease diagnosis and therapy. Chirality (physics) ; Plasmon ; Nanotechnology ; Materials science ; Colloidal gold ; Circular dichroism ; Nanostructure ; Nanoparticle ; Template ; Chemistry ; Optoelectronics ; Chiral symmetry ; Physics ; Stereochemistry Metamaterials and Metasurfaces Applications ; Advanced biosensing and bioanalysis techniques ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Bhabesh Deka | Chittaranjan Baruah | Azariah Babu | Pankaj Kalita
Source: Journal of Nanotechnology and Nanomaterials (article, 2022-10-06)
Field: Materials Science — Materials Chemistry

Biological and Non-Conventional Synthesis of Zinc Oxide Nanoparticles (ZnO-NPs): Their Potential Applications In nature, nanoparticles can be found as natural or synthetic. Nanoparticles may form either physically or chemically. Nanoparticles are uniform types of common material whose dimensions are less than 100 nm. Volcanic ash, ocean spray, fine sand, and dust are some examples of natural nanoparticles. Synthetic nanoparticles, also known as anthropogenic nanoparticles, are engineered nanoparticles that are specifically designed to study various physiochemical features for research purposes Nanoparticle ; Zinc ; Nanotechnology ; Materials science ; Biological activity ; Particle size ; Chemistry ; Biochemistry ; Metallurgy Nanoparticles: synthesis and applications ; Medicinal Plants and Neuroprotection ; Advanced Nanomaterials in Catalysis
Authors: Min Chen | Shanshan Wen | Rui Wang | Qing-Xuan Ren | Chen-Wan Guo | Ping Li | Wen Gao
Source: Molecules (review, 2022-06-29)
Field: Chemistry — Spectroscopy

Advanced Development of Supercritical Fluid Chromatography in Herbal Medicine Analysis The greatest challenge in the analysis of herbal components lies in their variety and complexity. Therefore, efficient analytical tools for the separation and qualitative and quantitative analysis of multi-components are essential. In recent years, various emerging analytical techniques have offered significant support for complicated component analysis, with breakthroughs in selectivity, sensitivity, and rapid analysis. Among these techniques, supercritical fluid chromatography (SFC) has attracted much attention because of its high column efficiency and environmental protection. SFC can be used to analyze a wide range of compounds, including non-polar and polar compounds, making it a prominent analytical platform. The applicability of SFC for the separation and determination of natural products in herbal medicines is overviewed in this article. The range of applications was expanded through the selection and optimization of stationary phases and mobile phases. We also focus on the two-dimensional SFC analysis. This paper provides new insight into SFC method development for herbal medicine analysis. Supercritical fluid chromatography ; Supercritical fluid ; Biochemical engineering ; Chromatography ; Qualitative analysis ; Component analysis ; Chemistry ; Computer science ; Nanotechnology ; Materials science ; Column chromatography ; Artificial intelligence ; Engineering ; Organic chemistry Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Natural product bioactivities and synthesis
Authors: Hyun Woo Song | Wonbin Choi | Taesu Jeon | Joon Hak Oh
Source: ACS Applied Electronic Materials (article, 2022-12-19)
Field: Materials Science — Polymers and Plastics

Recent Advances in Smart Organic Sensors for Environmental Monitoring Systems The recent emergence of the Internet of Things (IoT) and the rise of artificial intelligence have led to substantial interest in gathering information through various sensing techniques. In particular, environmental sensing technologies implemented through the IoT have important roles in automated smart platforms. In this review, we introduce research trends and prospects for sensing technologies based on organic materials that collect information from surrounding environmental media. State-of-the-art chemical, optical, and physical organic sensors hold great promise for the realization of smart environmental systems combined with IoT network platforms. Internet of Things ; Environmental monitoring ; Computer science ; Realization (probability) ; Wireless sensor network ; Systems engineering ; Data science ; Environmental science ; Engineering ; Computer security ; Environmental engineering Conducting polymers and applications ; Advanced Chemical Sensor Technologies ; Gas Sensing Nanomaterials and Sensors
Authors: Yue Liu | Xianyuan Ge | Zhengwei Yang | Shiyu Sun | Dahui Liu | Maxim Avdeev | Siqi Shi
Source: Journal of Power Sources (article, 2022-08-18)
Field: Materials Science — Materials Chemistry

An automatic descriptors recognizer customized for materials science literature Computer science ; Robustness (evolution) ; Artificial intelligence ; Domain (mathematical analysis) ; Machine learning ; Data mining ; Natural language processing Machine Learning in Materials Science ; Topic Modeling ; Computational Drug Discovery Methods
Authors: Ling Qin | Kyriakos Porfyrakis | Iakovos Tzanakis | Nicole Grobert | Dmitry Eskin | Kamel Fezzaa | Jiawei Mi
Source: Ultrasonics Sonochemistry (article, 2022-09-01)
Field: Materials Science — Materials Chemistry

Multiscale interactions of liquid, bubbles and solid phases in ultrasonic fields revealed by multiphysics modelling and ultrafast X-ray imaging The volume of fluid (VOF) and continuous surface force (CSF) methods were used to develop a bubble dynamics model for the simulation of bubble oscillation and implosion dynamics under ultrasound. The model was calibrated and validated by the X-ray image data acquired by ultrafast synchrotron X-ray. Coupled bubble interactions with bulk graphite and freely moving particles were also simulated based on the validated model. Simulation and experiments quantified the surface instability developed along the bubble surface under the influence of ultrasound pressure fields. Once the surface instability exceeds a certain amplitude, bubble implosion occurs, creating shock waves and highly deformed, irregular gas-liquid boundaries and smaller bubble fragments. Bubble implosion can produce cyclic impulsive stresses sufficient enough to cause µs fatigue exfoliation of graphite layers. Bubble-particle interaction simulations reveal the underlying mechanisms for efficient particle dispersion or particle wrapping which are all strongly related to the oscillation dynamics of the bubbles and the particle surface properties. Implosion ; Bubble ; Multiphysics ; Mechanics ; Oscillation (cell signaling) ; Materials science ; Particle (ecology) ; Instability ; Volume of fluid method ; Cavitation ; Physics ; Plasma ; Thermodynamics ; Chemistry ; Breakup ; Nuclear physics Ultrasound and Cavitation Phenomena ; Fluid Dynamics and Heat Transfer ; Particle Dynamics in Fluid Flows