caa a22 4500 605510873 CHVBK 20210128100648.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2684-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2684-3 J Meena Centre for Nanotechnology & Advanced Biomaterials (CeNTAB) and School of Electrical & Electronics Engineering (SEEE), SASTRA University, 613401, Thanjavur, Tamilnadu, India aut Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water [Elektronische Daten] [Meena J] Molecular dynamics simulations have been employed to study the hydration of a series of nanoparticles, each of which was coated with a mixed self-assembled monolayer (SAM) comprising methyl- and hydroxy-terminated alkane thiol chains. The mixing ratio of those chains are different for each nanoparticle. The simulations focused on the wetting behavior of the SAM-coated gold nanoparticles and the distribution and structure of their interfacial water molecules. The interactions of the mixed SAM-coated gold nanoparticles with water were analyzed by evaluating the radial distribution function, hydrogen bonds, the dipole orientations of the water molecules, and the water residence time in the interfacial region. The wettability of the mixed SAM-coated gold nanoparticles improved as the concentration of terminal hydroxy moieties was increased. The distribution and dynamics of the interfacial water molecules were found to be influenced by the mixing ratio of the terminal moieties of the SAM chains. The results of our simulations suggest that the surface interactions of the mixed SAM-coated gold nanoparticles with the aqueous medium can be modulated by systematically altering the mixing ratio of the terminal methyl and hydroxy moieties. This work may lead to new biological and technological applications and inspire the development of novel biomimetic materials. Graphical Abstract Mixed SAM-coated gold nanoparticles Springer-Verlag Berlin Heidelberg, 2015 Gold nanoparticles nationallicence Mixed SAM nationallicence Alkane thiol nationallicence Hydration nationallicence Molecular dynamics simulation nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-10 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2684-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2684-3 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- J Meena Centre for Nanotechnology & Advanced Biomaterials (CeNTAB) and School of Electrical & Electronics Engineering (SEEE), SASTRA University, 613401, Thanjavur, Tamilnadu, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-10 1610-2940 21:6<1 2015 21 894