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Can I read Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies on EtoBox?
Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies by Iman Salahshoori; Majid Namayandeh Jorabchi; Morteza Asghari; Somayeh Ghasemi; Sebastian Wohlrab is a Engineering article available to read on EtoBox.
What is Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies about?
It is of important scientific significance to develop membranes with high gas transfer properties. The primary aim of our study was to inspect the gas separation behavior and morphological characteristics of mixed matrix membranes (MMMs) based on TiO 2 -polyurethane (PU) and methylene diisocyanate (MDI)-TiO 2 -PU using quantum mechanics (QM), Monte Carlo (MC), and molecular dynamics (MD) simulations. Frontier Molecular Orbital (FMO) based on QM approaches such as Mulliken charges, the density of states (DOS), electrostatic potential (ESP), Conductor-like screening model (COSMO), and Fukui's function and orbitals were employed to ascertain the chemical reactivity, regioselectivity, phase behaviour, and surface properties of neat and MMMs. Furthermore, the physicochemical properties of MMMs structures, including the radius of gyration (Rg), X-ray scattering, radial distribution function (RDF), the solubility parameter (d), cohesive energy density (CED), free fractional volume (FFV), and mechanical properties were investigated using MD simulation. Based on obtained results, it can be dedicated that MMMs structures could exhibit improved physicochemical properties. Additionally, MD sim
Who reads Insights into the morphology and gas separation characteristics of methylene diisocyanate (MDI)-functionalized nanoTiO2 polyurethane: quantum mechanics and molecular simulations studies?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- Iman Salahshoori; Majid Namayandeh Jorabchi; Morteza Asghari; Somayeh Ghasemi; Sebastian Wohlrab
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Engineering (Physical Sciences)