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Structural Characterization and Magnetic Properties of Cd1-xMnxTe
Iwona Rogalska,
Marta Pasternak,
Bogumił Cieniek,
Anna Juś,
Jakub Grendysa,
Ireneusz Stefaniuk
Posted: 19 November 2024
Pvdf-Based Polymer Composites Filled with Ti3C2Tx MXene / Magnetic Nanoparticle Heterostructures for Aquatic Dye Removal
Nikolay R. Shilov,
Sayara E. Aga-Tagieva,
Viktor M. Rybalchenko,
Alexander Omelyanchik,
Kirill V. Sobolev,
Rinat R. Aysin,
Valeria V. Rodionova,
Kurban E. Magomedov
Posted: 19 November 2024
Kinetic Aspects of Ethylene Glycol Degradation using UV-C Activated Hydrogen Peroxide (H2O2/UV-C)
Timur Fazliev,
Mikhail Lyulyukin,
Denis Kozlov,
Dmitry Selishchev
Posted: 19 November 2024
Engineered Porosity ZnO Sensor Enriched with Oxygen Vacancies Enabled Extraordinary Sub-ppm Sensing of Hydrogen Sulfide and Nitrogen Dioxide Air Pollution Gases at Low Temperature in Air
Engin Ciftyurek,
Zheshen Li,
Klaus Schierbaum
Posted: 19 November 2024
Influence of Al and Cr on the Microstructure and Properties of AlxCr1-xCoFeNi High-Entropy Alloys
Gang Li,
Xiangran Meng,
Chunpin Geng,
Chongshuo Wang,
Haifang Ren,
Xiaoying Guo,
Sinan Li,
Ying Tao
Posted: 18 November 2024
The Effect of Temperature on London Dispersive Properties of H-β-Zeolite / Rhodium Catalysts Using New 2D-Chromatographic Models
Tayssir Hamieh
Posted: 18 November 2024
Recent Advances in the Synthesis of Carbon Materials and their Application in Medicine
Numair Elahi,
Constantinos D. Zeinalipour-Yazdi
Posted: 18 November 2024
Structural and Physicochemical Properties of Glycerol-Plasticized Edible Films Made from Pea Protein-Based Emulsions Containing Increasing Concentrations of Candelilla Wax or Oleic Acid
Dariusz Kowalczyk,
Waldemar Kazimierczak,
Emil Zięba,
Magdalena Lis
Posted: 18 November 2024
Solid-State NMR of Chemical Compounds – a Review
Petya Marinova,
Kristina Tamahkyarova
Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy has become an invaluable tool for elucidating the structural, dynamic, and compositional properties of chemical compounds across various fields, from organic and inorganic chemistry to materials science. This review summarizes recent advancements in solid-state NMR techniques, including high-field NMR, magic-angle spinning (MAS), and multidimensional approaches, which have significantly enhanced spectral resolution and sensitivity. The review explores applications in studying crystalline and amorphous compounds, probing atomic-level structure, and investigating molecular dynamics critical to catalysts, polymers, pharmaceuticals, and complex hybrid materials. Additionally, it highlights the synergy between solid-state NMR and other characterization methods, such as X-ray diffraction and electron microscopy, which together provide a comprehensive understanding of material properties. Concluding with an outlook on future developments, this review underscores solid-state NMR’s growing impact on molecular and materials characterization.
Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy has become an invaluable tool for elucidating the structural, dynamic, and compositional properties of chemical compounds across various fields, from organic and inorganic chemistry to materials science. This review summarizes recent advancements in solid-state NMR techniques, including high-field NMR, magic-angle spinning (MAS), and multidimensional approaches, which have significantly enhanced spectral resolution and sensitivity. The review explores applications in studying crystalline and amorphous compounds, probing atomic-level structure, and investigating molecular dynamics critical to catalysts, polymers, pharmaceuticals, and complex hybrid materials. Additionally, it highlights the synergy between solid-state NMR and other characterization methods, such as X-ray diffraction and electron microscopy, which together provide a comprehensive understanding of material properties. Concluding with an outlook on future developments, this review underscores solid-state NMR’s growing impact on molecular and materials characterization.
Posted: 18 November 2024
Effect of Alkyl Chain Length of Quaternary Ammonium Surfactant Corrosion Inhibitor on Fe (110) in Acetic Acid Media via Computer Simulation
Mohd Sofi Numin,
Khairulazhar Jumbri,
Kee Kok Eng,
Almila Hassan,
Noorazlenawati Borhan,
Nik M Radi Nik M Daud,
Azmi M Nor A,
Firdaus Suhor,
Nur Nadia Dzulkifli
Density functional theory (DFT) calculation and molecular dynamics (MD) simulation were performed to do an in-depth study on the inhibition mechanism of quaternary ammonium surfactant CI molecules with a different chain length in the presence of 1.0 M HCl and 500 ppm acetic acid on the Fe (110) metal surface. Results from DFT calculation showed that all surfactant CI molecules have good inhibition properties where the cationic quaternary ammonium groups (N+) and the alpha carbon act as a reactive centre to donate electrons to the metal surface with low band-gap energy of 1.26 eV. In the MD simulation, C12 with a 12-alkyl chain length showed the most promising CI molecules with high adsorption energy and binding energy values, low diffusion coefficient towards the corrosion particles and randomly scattered at low concentration that give better adsorption towards the Fe (110) metal surface. The finding on the effect of the alkyl chain length on the inhibition efficiency of all quaternary ammonium CI molecules based on computer modelling data and the success of an in-depth study on the theoretical understanding of quaternary ammonium surfactant CI molecules in the acidic medium corrosion system towards metal surface could be used as the future development of new surfactant CI molecules with ammonium-based functional groups.
Density functional theory (DFT) calculation and molecular dynamics (MD) simulation were performed to do an in-depth study on the inhibition mechanism of quaternary ammonium surfactant CI molecules with a different chain length in the presence of 1.0 M HCl and 500 ppm acetic acid on the Fe (110) metal surface. Results from DFT calculation showed that all surfactant CI molecules have good inhibition properties where the cationic quaternary ammonium groups (N+) and the alpha carbon act as a reactive centre to donate electrons to the metal surface with low band-gap energy of 1.26 eV. In the MD simulation, C12 with a 12-alkyl chain length showed the most promising CI molecules with high adsorption energy and binding energy values, low diffusion coefficient towards the corrosion particles and randomly scattered at low concentration that give better adsorption towards the Fe (110) metal surface. The finding on the effect of the alkyl chain length on the inhibition efficiency of all quaternary ammonium CI molecules based on computer modelling data and the success of an in-depth study on the theoretical understanding of quaternary ammonium surfactant CI molecules in the acidic medium corrosion system towards metal surface could be used as the future development of new surfactant CI molecules with ammonium-based functional groups.
Posted: 18 November 2024
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