Browsing by Subject "Ab initio techniques"

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    Electrospun nylon 6,6 nanofibers functionalized with cyclodextrins for removal of toluene vapor
    (John Wiley and Sons Inc., 2015) Kayaci, F.; Sen, H. S.; Durgun, Engin; Uyar, Tamer
    Functional nylon 6,6 nanofibers incorporating cyclodextrins (CD) were developed via electrospinning. Enhanced thermal stability of the nylon 6,6/CD nanofibers was observed due to interaction between CD and nylon 6,6. X-ray photoelectron spectroscopy and attenuated total reflectance Fourier transform infrared spectroscopy studies indicated the existence of some CD molecules on the surface of the nanofibers. Electrospun nylon 6,6 nanofibers without having CD were ineffective for entrapment of toluene vapor from the environment, whereas nylon 6,6/CD nanofibrous membranes can effectively entrap toluene vapor from the surrounding by taking advantage of the high surface-volume ratio of nanofibers with the added advantage of inclusion complexation capability of CD presenting on the nanofiber surface. The modeling studies for formation of inclusion complex between CD and toluene were also performed by using ab initio techniques. Our results suggest that nylon 6,6/CD nanofibrous membranes may have potential to be used as air filters for the removal of organic vapor waste from surroundings.