jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sarah Hailan | Igor Krupa | Gordon McKay
Source: International Journal of Environmental Science and Technology (article, 2024-08-30)
Field: Materials Science — Surfaces, Coatings and Films

Removal of oil spills from aqueous systems by polymer sorbents Abstract This review deals with the applicability of polymeric sorbents in removing spilled free oil from water surfaces. The theoretical framework covers the sorption ability of polymeric materials in general, respecting their size and morphology; however, the main focus is on polyolefins, primarily various grades of polyethylene (PE) and polypropylene (PP), including PE and PP waste. The core motivation associated with recycling polyethylene LDPE is the low interest in plastic convertors and the limited marketability of these commodities. The scientific focus in this area is on the development of new products having at least two general features: i) a specific application that does not require high mechanical performance, and ii) the material has a unique functionality that is not significantly influenced by using a recyclate against the use of the pristine polymer. Recycled polyolefins fully satisfied these requirements. This review pays special attention to the theoretical aspects of polymeric sorbents. Specific features of sorbents are analyzed depending on their geometry and morphology, involving powders, membranes/mats, and 3D foams (sponges)/gels. The wettability and sorption mechanisms regarding the chemical composition of materials, their surface topology, and internal porosity are discussed in detail. The presented manuscript emphasizes the close connection between materials’ behavior and properties, which is crucial for efficient oil/water separation and the theoretical modeling of adsorption and absorption processes. The focus on the physical aspects of materials from a theoretical point of view is highlighted, enabling a complex understanding of the oil/water separation processes. Sorption ; Wetting ; Materials science ; Polyethylene ; Adsorption ; Polypropylene ; Porosity ; Polymer ; Aqueous solution ; Sorbent ; Chemical engineering ; Process engineering ; Composite material ; Organic chemistry ; Chemistry ; Engineering Surface Modification and Superhydrophobicity ; Membrane Separation Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: Naresh C. Osti | Niina Jalarvo | Eugene Mamontov
Source: Materials Horizons (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Backscattering silicon spectrometer (BASIS): sixteen years in advanced materials characterization Quasielastic neutron scattering (QENS) is an experimental technique that can measure parameters of mobility, such as diffusion jump rate and jump length, as well as localized relaxations of chemical species (molecules, ions, and segments) at atomic and nanometer length scales. Due to the high penetrative power of neutrons and their sensitivity to neutron scattering cross-section of chemical species, QENS can effectively probe mobility inside most bulk materials. This review focuses on QENS experiments performed using a neutron backscattering silicon spectrometer (BASIS) to explore the dynamics in various materials and understand their structure-property relationship. BASIS is a time-of-flight near-backscattering inverted geometry spectrometer with very high energy resolution (approximately 0.0035 meV of full width at half maximum), allowing measurements of dynamics on nano to picosecond timescales. The science areas studied with BASIS are diverse, with a focus on soft matter topics, including traditional biological and polymer science experiments, as well as measurements of fluids ranging from simple hydrocarbons and aqueous solutions to relatively complex room-temperature ionic liquids and deep-eutectic solvents, either in the bulk state or confined. Additionally, hydrogen confined in various materials is routinely measured on BASIS. Other topics successfully investigated at BASIS include quantum fluids, spin glasses, and magnetism. BASIS has been in the user program since 2007 at the Spallation Neutron Source of the Oak Ridge National Laboratory, an Office of Science User Facility supported by the U.S. Department of Energy. Over the past sixteen years, BASIS has contributed to various scientific disciplines, exploring the structure and dynamics of many chemical species and their fabrication for practical applications. A comprehensive review of BASIS contributions and capabilities would be an asset to the materials science community, providing insights into employing the neutron backscattering technique for advanced materials characterization. Characterization (materials science) ; Spectrometer ; Materials science ; Silicon ; Nanotechnology ; Optoelectronics ; Optics ; Physics Silicon Nanostructures and Photoluminescence ; Transition Metal Oxide Nanomaterials ; ZnO doping and properties
Authors: Siyuan Dong | Sam L. Chapman | Alain Pluen | Stephen M. Richardson | Aline F. Miller | Alberto Saiani
Source: Biomacromolecules (article, 2024-05-21)
Field: Materials Science — Biomaterials

Effect of Peptide–Polymer Host–Guest Electrostatic Interactions on Self-Assembling Peptide Hydrogels Structural and Mechanical Properties and Polymer Diffusivity Peptide-based supramolecular hydrogels are an attractive class of soft materials for biomedical applications when biocompatibility is a key requirement as they exploit the physical self-assembly of short self-assembling peptides avoiding the need for chemical cross-linking. Based on the knowledge developed through our previous work, we designed two novel peptides, <i>E</i>(FKFE)<sub>2</sub> and <i>K</i>(FEFK)<sub>2</sub>, that form transparent hydrogels at pH 7. We characterized the phase behavior of these peptides and showed the clear link that exists between the charge carried by the peptides and the physical state of the samples. We subsequently demonstrate the cytocompatibility of the hydrogel and its suitability for 3D cell culture using 3T3 fibroblasts and human mesenchymal stem cells. We then loaded the hydrogels with two polymers, poly-l-lysine and dextran. When polymer and peptide fibers carry opposite charges, the size of the elemental fibril formed decreases, while the overall level of fiber aggregation and fiber bundle formation increases. This overall network topology change, and increase in cross-link stability and density, leads to an overall increase in the hydrogel mechanical properties and stability, i.e., resistance to swelling when placed in excess media. Finally, we investigate the diffusion of the polymers out of the hydrogels and show how electrostatic interactions can be used to control the release of large molecules. The work clearly shows how polymers can be used to tailor the properties of peptide hydrogels through guided intermolecular interactions and demonstrates the potential of these new soft hydrogels for use in the biomedical field in particular for delivery or large molecular payloads and cells as well as scaffolds for 3D cell culture. Self-healing hydrogels ; Peptide ; Polymer ; Thermal diffusivity ; Chemistry ; Polymer chemistry ; Self-assembling peptide ; Chemical engineering ; Electrostatics ; Nanotechnology ; Materials science ; Polymer science ; Organic chemistry ; Physical chemistry ; Biochemistry ; Thermodynamics Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Silk-based biomaterials and applications
Authors: Jianing Liang | Zongdong Sun | Chaoqi Zhu | Shuhao Wang | Cheng Zeng | Dawen Zeng | Tianyou Zhai | Huiqiao Li
Source: SmartMat (article, 2024-01-16)
Field: Materials Science — Materials Chemistry

Manual shaking exfoliation of large‐size two‐dimensional LiInP<sub>2</sub>S<sub>6</sub> nanosheets with exponential change in ionic conductivity for water detection Abstract Large‐sized and atomically thin two‐dimensional metal thiophosphate materials have been widely exploited in detectors due to their rich physical/chemical properties of high surface area and massive adjustable sites. However, existing production methods are limited in terms of meeting the demanding challenges in achieving the scalable fabrication of high‐quality nanomaterials under mild conditions. Here, we develop a facile intercalation–exfoliation method that can fabricate large lateral size (&gt;23 μm) and few‐layer LiInP 2 S 6 nanosheets with high crystalline quality fast. Due to the advantage of hydrophilicity of lithium, swelled interlayer spacing can be obtained, which enables the rapid exfoliation by only slight manual shaking within tens of seconds. Concomitantly, the inorganic LiInP 2 S 6 film manufactured by nanosheets has inter‐connected ionic channels, which can be adjusted on the basis of the water content, enabling tunable ionic conductivity. As a result, ionic conductor films using ions as charge carriers can achieve high water response with good repeatability and excellent long‐term stability in a wide moisture range. Moreover, the as‐prepared detector has excellent capability in real‐time noncontact human–machine interfacing. This study, not only is a powerful strategy for the fabrication of large‐sized and high‐quality nanosheets presented but also proof for the promising development of iontronic devices in new applications. Exfoliation joint ; Materials science ; Fabrication ; Conductivity ; Ionic bonding ; Nanotechnology ; Ionic conductivity ; Nanomaterials ; Lithium (medication) ; Chemical engineering ; Ion ; Graphene ; Electrolyte ; Chemistry 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Advanced Photocatalysis Techniques
Authors: Shengxia Duan | Xinshu Long | Jian Liu | Xiaomin Jin | Guihong Zhao | Jiaxing Li | Zaidao Liu
Source: Molecules (article, 2024-01-15)
Field: Chemistry — Inorganic Chemistry

Zeolitic Imidazole Framework (ZIF)–Sponge Composite for Highly Efficient U(VI) Elimination Herein, a zeolitic imidazole framework (ZIF-67) composite was prepared by a rapid, simple and inexpensive situ hybridization technique applying polyurethane sponge (PU) as support, which was designated as ZIF-67-PU. The ZIF-67 nanoparticle was successfully supported on the surface of sponge skeletons mainly through electrostatic attraction as well as probable π-π stacking interactions with PAM modification of the sponge. The resultant ZIF-67-PU exhibited a remarkably enhanced U(VI) elimination capacity of 150.86 mg∙g<sup>-1</sup> on the basis of the Langmuir isotherm model, in comparison to pristine sponge. Additionally, the mechanism for U(VI) elimination was mainly achieved through the complex reaction between C-N(H)/-OH groups in ZIF-67 and U(VI), based on XPS investigations. ZIF-67-PU represents a simple, feasible and low-cost disposal option for preparing ZIF-coated sponges of any shape that can enhance the U(VI) elimination capacity. Furthermore, this approach can be widely applied to the preparation of various kinds of MOF-sponges through this situ hybridization technique. Sponge ; Imidazole ; Polyurethane ; Composite number ; Chemistry ; Chemical engineering ; Stacking ; X-ray photoelectron spectroscopy ; Langmuir adsorption model ; Materials science ; Nuclear chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Adsorption ; Composite material ; Geology Radioactive element chemistry and processing ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Yi Li | Haoxin Peng | Heming Li | Qianhui Ma | Xin Zhang | Tao Chen | Jian‐Rong Li
Source: Small (article, 2024-09-02)
Field: Chemistry — Inorganic Chemistry

Elimination of Trace Tetracycline with Alkyl Modified MIL‐101 in Water The overuse of antibiotics poses a serious threat to human health and ecosystems. Therefore, the development of high-performance antibiotic removal materials has attracted increasing attention. However, the adsorption and removal of trace amounts of antibiotics in aqueous systems still face significant challenges. Taking tetracycline (TC) as a representative antibiotic and based on its structural characteristics, a series of TC adsorbents are prepared by grafting alkyl groups to the framework of MIL-101(Cr). The adsorptive capacity of the modified materials for tetracycline markedly surpasses that of MIL-101(Cr), with MIL-101-dod achieving the best adsorption performance. MIL-101-dod demonstrated an outstanding ability to adsorb tetracycline at low concentrations, where a 5.0 mg sample of MIL-101-dod can reduce the concentration of a 90 mL 5 ppm tetracycline solution to below 1 ppb, significantly superior to other sorbents. XPS and IR tests indicate that MIL-101-dod has multiple weak interactions with tetracycline molecules, including C─H…O and C─H…π. This work provides theoretical and experimental support for the development of adsorbents for low-concentration antibiotics. Tetracycline ; Adsorption ; Tetracycline antibiotics ; Aqueous solution ; Alkyl ; Antibiotics ; Water treatment ; Chemistry ; Environmental chemistry ; Nuclear chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Environmental engineering ; Biochemistry ; Environmental science Metal-Organic Frameworks: Synthesis and Applications ; Advanced Photocatalysis Techniques ; Adsorption and biosorption for pollutant removal
Authors: Antonella Masci | Elisabetta Dimaggio | Neophytos Neophytou | Dario Narducci | Giovanni Pennelli
Source: Nano Energy (article, 2024-10-30)
Field: Materials Science — Materials Chemistry

Large increase of the thermoelectric power factor in multi-barrier nanodevices Improving the power factor (PF) of thermoelectric materials, crucial for enhancing the power output of thermoelectric generators, is challenging due to the adverse interdependence of the Seebeck coefficient and the electrical conductivity on carrier density. We introduce a novel strategy employing energy filtering via built-in potential barriers to alleviate this dependency, significantly enhancing the PF. Utilizing electron-beam lithography, we developed a Si-based nanodevice featuring a multiple well/barrier design. Measurements yielded a PF of 11 mW m −1 K −2 , more than doubling the optimal PF achievable in bulk silicon. Experimental findings align well with theoretical models, affirming the efficacy of the approach. Leveraging established silicon technologies in device fabrication unveils pathways for on-chip micro-energy harvesters and localized Peltier coolers. Moreover, the results validate a material-agnostic energy filtering model, guiding the creation of PF-enhanced devices across various thermoelectric materials. • New energy filtering concept on silicon experimentally doubles its thermoelectric power factor. • The design can advance energy harvesting and cooling for on-chip applications in silicon. • Multi-chip systems for autonomous, battery-free, power supply for electronics are enabled. • Theoretically, this design could boost power factors to over 5 times the pristine material optimal. Materials science ; Thermoelectric effect ; Nanotechnology ; Power (physics) ; Thermoelectric materials ; Engineering physics ; Optoelectronics ; Composite material ; Thermal conductivity Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Thermal Radiation and Cooling Technologies
Authors: Sevtap Çağlar Yavuz
Source: BMC Chemistry (article, 2024-08-07)
Field: Chemistry — Organic Chemistry

Synthesis of new two 1,2-disubstituted benzimidazole compounds: their in vitro anticancer and in silico molecular docking studies In this study, two new molecules were synthesized from the reaction of 2-methyl-1H-benzo[d]imidazole with aryl halides in the presence of a strong base. The structures newly of synthesized 1,2-disubstituted benzimidazole compounds were characterized using spectroscopic techniques (FT-IR, <sup>1</sup>HNMR, <sup>13</sup>CNMR) and chromatographic technique (LC/MS). For discovering an effective anticancer drug, the developed heterocyclic compounds were screened against three different human cancer cell lines (A549, DLD-1, and L929). The results demonstrated that of IC50 values of compound 2a were higher as compared to cisplatin for the A549 and DLD-1 cell lines. The frontier molecular orbital (FMO), and molecular electrostatic potential map (MEP) analyses were studied by using DFT (density functional theory) calculations at B3LYP/6-31G** level of theory. The molecular docking studies of the synthesized compound with lung cancer protein, PDB ID: 1M17, and colon cancer antigen proteins, PDB ID: 2HQ6 were performed to compare with experimental and theoretical data. Compound 2a had shown the best binding affinity with -6.6 kcal/mol. It was observed that the theoretical and experimental studies carried out supported each other. Benzimidazole ; In silico ; Imidazole ; Chemistry ; Docking (animal) ; In vitro ; Molecule ; Combinatorial chemistry ; Stereochemistry ; Aryl ; Halide ; Organic chemistry ; Biochemistry ; Alkyl Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods
Authors: Francisco J. Ballester | Alba Hernández-García | M. Dolores Santana | Delia Bautista | Pezhman Ashoo | Enrique Ortega | Giampaolo Barone | José Ruiz
Source: Inorganic Chemistry (article, 2024-02-22)
Field: Chemistry — Organic Chemistry

Photoactivatable Ruthenium Complexes Containing Minimal Straining Benzothiazolyl-1,2,3-triazole Chelators for Cancer Treatment Ruthenium(II) complexes containing diimine ligands have contributed to the development of agents for photoactivated chemotherapy. Several approaches have been used to obtain photolabile Ru(II) complexes. The two most explored have been the use of monodentate ligands and the incorporation of steric effects between the bidentate ligands and the Ru(II). However, the introduction of electronic effects in the ligands has been less explored. Herein, we report a systematic experimental, theoretical, and photocytotoxicity study of a novel series of Ru(II) complexes <b>Ru1</b>-<b>Ru5</b> of general formula [Ru(phen)<sub>2</sub>(N<sup>∧</sup>N')]<sup>2+</sup>, where N<sup>∧</sup>N' are different minimal strained ligands based on the 1-aryl-4-benzothiazolyl-1,2,3-triazole (BTAT) scaffold, being CH<sub>3</sub> (<b>Ru1</b>), F (<b>Ru2</b>), CF<sub>3</sub> (<b>Ru3</b>), NO<sub>2</sub> (<b>Ru4</b>), and N(CH<sub>3</sub>)<sub>2</sub> (<b>Ru5</b>) substituents in the R4 of the phenyl ring. The complexes are stable in solution in the dark, but upon irradiation in water with blue light (λ<sub>ex</sub> = 465 nm, 4 mW/cm<sup>2</sup>) photoejection of the ligand BTAT was observed by HPLC-MS spectrometry and UV-vis spectroscopy, with <i>t</i><sub>1/2</sub> ranging from 4.5 to 14.15 min depending of the electronic properties of the corresponding BTAT, being <b>Ru4</b> the less photolabile (the one containing the more electron withdrawing substituent, NO<sub>2</sub>). The properties of the ground state singlet and excited state triplet of <b>Ru1-Ru5</b> have been explored using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. A mechanism for the photoejection of the BTAT ligand from the Ru complexes, in H<sub>2</sub>O, is proposed. Phototoxicity studies in A375 and HeLa human cancer cell lines showed that the new Ru BTAT complexes were strongly phototoxic. An enhancement of the emission intensity of HeLa cells treated with <b>Ru5</b> was observed in response to increasing doses of light due to the photoejection of the BTAT ligand. These studies suggest that BTAT could serve as a photocleavable protecting group for the cytotoxic bis-aqua ruthenium warhead [Ru(phen)<sub>2</sub>(OH<sub>2</sub>)<sub>2</sub>]<sup>2+</sup>. Chemistry ; Ruthenium ; Combinatorial chemistry ; Triazole ; Chelation ; 1,2,4-Triazole ; Medicinal chemistry ; Organic chemistry ; Catalysis Click Chemistry and Applications ; Synthesis and Characterization of Heterocyclic Compounds ; Lanthanide and Transition Metal Complexes
Authors: Kh ALAtawi Mashael | AlAsmari Asma A | AlAliany Abeer Dh | Almajed Maryim M | Sakran Mohamed Ibrahim
Source: Advances in Toxicology and Toxic Effects (article, 2024-05-10)
Field: Materials Science — Materials Chemistry

Silver nanoparticles forensic uses and toxicity on vital organs and different body systems This study aimed to investigate the forensic uses and potential toxicity of silver nanoparticles on vital organs and different body systems. A systematic review methodology was used to identify and critically evaluate the literature on the forensic uses of silver nanoparticles in different fields and to assess their potential toxicity on various vital organs and body systems. The study found that silver nanoparticles have potential forensic uses, particularly in forensic biology and forensic toxicology, but there are concerns about their potential toxicity. The study recommends further research on the mechanisms of toxicity of silver nanoparticles and the development of safe and effective strategies for their use in forensic science. The study’s strengths include its systematic review methodology and use of multiple databases, while limitations include a limited time frame and focus on English language publications. Future research should focus on investigating the potential risks of silver nanoparticle exposure for forensic professionals. Toxicity ; Forensic science ; Computer science ; Nanotechnology ; Chemistry ; Materials science ; History ; Archaeology Nanoparticles: synthesis and applications ; Anesthesia and Neurotoxicity Research
Authors: Siti Nurshahira Mohd Radzuan | Lacksany Phongphane | Mohamad Hafizi Abu Bakar | Mohammad Tasyriq Che Omar | Nor Shafiqah Nor Shahril | Unang Supratman | Desi Harneti | Habibah A. Wahab | Mohamad Nurul Azmi
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Organic Chemistry

Synthesis, biological activities, and evaluation molecular docking-dynamics studies of new phenylisoxazole quinoxalin-2-amine hybrids as potential α-amylase and α-glucosidase inhibitors New phenylisoxazole quinoxalin-2-amine hybrids 5a-i were successfully synthesised with yields of 53-85% and characterised with various spectroscopy methods. The synthesised hybrids underwent <i>in vitro</i> α-amylase and α-glucosidase inhibitory assays, with acarbose as the positive control. Through the biological study, compound 5h exhibits the highest α-amylase inhibitory activity with IC<sub>50</sub> = 16.4 ± 0.1 μM while compounds 5a-c, 5e and 5h exhibit great potential as α-glucosidase inhibitors, with 5c being the most potent (IC<sub>50</sub> = 15.2 ± 0.3 μM). Among the compounds, 5h exhibits potential as a dual inhibitor for both α-amylase (IC<sub>50</sub> = 16.4 ± 0.1 μM) and α-glucosidase (IC<sub>50</sub> = 31.6 ± 0.4 μM) enzymes. Through the molecular docking studies, the inhibition potential of the selected compounds is supported. Compound 5h showed important interactions with α-amylase enzyme active sites and exhibited the highest binding energy of -8.9 ± 0.10 kcal mol<sup>-1</sup>, while compound 5c exhibited the highest binding energy of -9.0 ± 0.20 kcal mol<sup>-1</sup> by forming important interactions with the α-glucosidase enzyme active sites. The molecular dynamics study showed that the selected compounds exhibited relative stability when binding with α-amylase and α-glucosidase enzymes. Additionally, compound 5h demonstrated a similar pattern of motion and mechanism of action as the commercially available miglitol. Acarbose ; Chemistry ; IC50 ; Amylase ; Enzyme ; Docking (animal) ; Active site ; Stereochemistry ; Amine gas treating ; Molecular dynamics ; In vitro ; Biochemistry ; Organic chemistry ; Computational chemistry Synthesis and Biological Evaluation ; Synthesis and biological activity ; Click Chemistry and Applications