naa a22 4500 510819990 CHVBK 20180411083526.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1007/s11814-012-0198-6 doi (NATIONALLICENCE)springer-10.1007/s11814-012-0198-6 Structural properties of water around uncharged and charged carbon nanotubes [Elektronische Daten] [Amir Dezfoli, Mozaffar Mehrabian, Hassan Rafsanjani] Studying the structural properties of water molecules around the carbon nanotubes is very important in a wide variety of carbon nanotubes applications. We studied the number of hydrogen bonds, oxygen and hydrogen density distributions, and water orientation around carbon nanotubes. The water density distribution for all carbon nanotubes was observed to have the same feature. In water-carbon nanotubes interface, a high-density region of water molecules exists around carbon nanotubes. The results reveal that the water orientation around carbon nanotubes is roughly dependent on carbon nanotubes surface charge. The water molecules in close distances to carbon nanotubes were found to make an HOH plane nearly perpendicular to the water-carbon nanotubes interface for carbon nanotubes with negative surface charge. For uncharged carbon nanotubes and carbon nanotubes with positive surface charge, the HOH plane was in tangential orientation with water-carbon nanotubes interface. There was also a significant reduction in hydrogen bond of water region around carbon nanotubes as compared with hydrogen bond in bulk water. This reduction was very obvious for carbon nanotubes with positive surface charge. In addition, the calculation of dynamic properties of water molecules in water-CNT interface revealed that there is a direct relation between the number of Hbonds and selfdiffusion coefficient of water molecules. Korean Institute of Chemical Engineers, Seoul, Korea, 2013 Carbon Nanotubes nationallicence Water Structure nationallicence Hydrogen Bond nationallicence Water-Carbon Nanotubes Interface nationallicence Molecular Dynamics nationallicence Dezfoli Amir Department of Mechanical Engineering, Shahid Bahonar University of Kerman, Kerman, Iran aut Mehrabian Mozaffar Department of Mechanical Engineering, Shahid Bahonar University of Kerman, Kerman, Iran aut Rafsanjani Hassan Department of Chemical Engineering, Shahid Bahonar University of Kerman, Kerman, Iran aut Korean Journal of Chemical Engineering Springer US; http://www.springer-ny.com 30/3(2013-03-01), 693-699 0256-1115 30:3<693 2013 30 11814 https://doi.org/10.1007/s11814-012-0198-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11814-012-0198-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dezfoli Amir Department of Mechanical Engineering, Shahid Bahonar University of Kerman, Kerman, Iran aut NATIONALLICENCE 700 1- Mehrabian Mozaffar Department of Mechanical Engineering, Shahid Bahonar University of Kerman, Kerman, Iran aut NATIONALLICENCE 700 1- Rafsanjani Hassan Department of Chemical Engineering, Shahid Bahonar University of Kerman, Kerman, Iran aut NATIONALLICENCE 773 0- Korean Journal of Chemical Engineering Springer US; http://www.springer-ny.com 30/3(2013-03-01), 693-699 0256-1115 30:3<693 2013 30 11814 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer