Single-walled carbon nanotube buckypapers (SWCNT-bps) coated with a metal-organic framework ZIF-8 layer were used as supports for the preparation of Pebax 3533 TFC membranes by both phase inversion and spin coating techniques. Upon proper characterization of the materials by X-ray diffraction, IR spectroscopy, thermogravimetry and electron microscopy, the obtained membranes were tested in gas separation experiments with a 15:85 CO/N mixture. These experiments proved that the ZIF-8 layer prevented from the penetration of the polymer selective film into the SWCNT-bp support, giving rise to a highly permeable selective membrane. The optimum membrane was achieved by the spin-coating method, with better permeation results than that prepared by the phase inversion method, obtaining a CO permeance of 566 GPU together with a CO/N selectivity of 20.9.
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http://dx.doi.org/10.3390/membranes13010071 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Texas at El Paso, El Paso, Texas 79968, United States.
In this work, we describe a computational tool designed to determine the local dielectric constants (ε) of charge-neutral heterogeneous systems by analyzing dipole moment fluctuations from molecular dynamics (MD) trajectories. Unlike conventional methods, our tool can calculate dielectric constants for dynamically evolving selections of molecules within a defined region of space, rather than for fixed sets of molecules. We validated our approach by computing the dielectric constants of TIP3P water nanospheres, achieving results consistent with literature values for bulk water.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
School of Mechanical & Vehicle Engineering, Linyi University, Linyi, Shandong 276000, China.
Molecular dynamics simulations demonstrate that regular conical helices of poly(-phenylene) (PPP) chains can be constructed inside the confined space of single-walled carbon nanocones (CNCs). The translocation displacement of the PPP chain combined with the change of the system total potential energy including each energy component and structural parameters of the formed conical helix is discussed to deeply explore the microstructure evolution, driving forces and dynamic mechanisms. In addition, the influence of chain length, cone angle, temperature, chain number, linked position of benzene rings and the form of Lennard-Jones potential on the helical encapsulation is further studied.
View Article and Find Full Text PDFEnviron Toxicol Chem
January 2025
School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing, PR China.
In silico methods are increasingly important in predicting the ecotoxicity of engineered nanomaterials (ENMs), encompassing both individual and mixture toxicity predictions. It is widely recognized that ENMs trigger oxidative stress effects by generating intracellular reactive oxygen species (ROS), serving as a key mechanism in their cytotoxicity studies. However, existing in silico methods still face significant challenges in predicting the oxidative stress effects induced by ENMs.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
Department of Materials Science, Tokai University, Hiratsuka 259-1292, Kanagawa, Japan.
Semiconducting single-walled carbon nanotubes (SWCNTs) are significantly attractive for thermoelectric generators (TEGs), which convert thermal energy into electricity via the Seebeck effect. This is because the characteristics of semiconducting SWCNTs are perfectly suited for TEGs as self-contained power sources for sensors on the Internet of Things (IoT). However, the thermoelectric performances of the SWCNTs should be further improved by using the power sources.
View Article and Find Full Text PDFPolymers (Basel)
January 2025
Department of Materials Science and Engineering, Gachon University, Seongnam 13120, Republic of Korea.
Single-walled carbon nanotubes (SWNTs) exhibit distinct electronic properties, categorized as metallic or semiconducting, determined by their chirality. The precise and selective separation of these electronic types is pivotal for advancing nanotechnology applications. While conventional gel chromatography has been widely employed for large-scale separations, its limitations in addressing microscale dynamics and electronic-type differentiation have persisted.
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