Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water
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| 008 | 210128e20150601xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2684-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2684-3 | ||
| 100 | 1 | |a J |D Meena |u Centre for Nanotechnology & Advanced Biomaterials (CeNTAB) and School of Electrical & Electronics Engineering (SEEE), SASTRA University, 613401, Thanjavur, Tamilnadu, India |4 aut | |
| 245 | 1 | 0 | |a Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water |h [Elektronische Daten] |c [Meena J] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Gold nanoparticles |2 nationallicence | |
| 690 | 7 | |a Mixed SAM |2 nationallicence | |
| 690 | 7 | |a Alkane thiol |2 nationallicence | |
| 690 | 7 | |a Hydration |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics simulation |2 nationallicence | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-10 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2684-3 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2684-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a J |D Meena |u Centre for Nanotechnology & Advanced Biomaterials (CeNTAB) and School of Electrical & Electronics Engineering (SEEE), SASTRA University, 613401, Thanjavur, Tamilnadu, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-10 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||