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• W4200129338 endingPage "118342" @default.
• W4200129338 startingPage "118342" @default.
• W4200129338 abstract "• Solvent penetration inside the ligand shell is maximum for decane, indicating better solute–solvent interaction. • Ligand shell anisotropy for all functionalized nanoparticles is maximum in SPC/E water and minimum in decane. • Isotropic potential of mean force show attractive well depth in vacuum, SPC/E water, and H3.00. Molecular dynamics simulations of gold nanoparticles (NPs) passivated with end-group functionalized alkylthiols, namely CH 3 , NH 2 , or COOH in solvents of varying degrees of repulsion-dispersion and electrostatic interactions ranging from strongly polar SPC/E water to modified hybrid water models (H1.56 and H3.00), where the Lennard-Jones contribution to the potential energy is enhanced relative to SPC/E to completely non-polar, decane, are performed. The effects due to solvent reorganization around the NP as a function of the ligand and solvent chemistry are monitored using the NP-solvent pair correlation functions and tetrahedral order parameter. The solvent penetration inside the ligand shell is maximum for decane, indicating better solute–solvent interaction in decane as compared to other solvents. The COOH end-group functionalized NP is observed to break the tetrahedral structure of water molecules more as compared to other NPs used in this study. Radial density profiles and radius of gyration values show significant stretching of the ligands in decane than in the model waters, which is also consistent with the ligand asymmetry parameter. The ligand shell anisotropy for all NPs is maximum in SPC/E water and minimum in decane. The isotropic potential of mean force between two identical end-group functionalized NPs show attractive well depth in vacuum, SPC/E water, and H3.00 modified hybrid water. The implications for self-assembly of passivated gold NPs from aqueous dispersions as well as the dependence of calculated quantities on ligand and solvent chemistry are highlighted." @default.
• W4200129338 created "2021-12-31" @default.
• W4200129338 creator A5020431433 @default.
• W4200129338 creator A5059891205 @default.
• W4200129338 date "2022-02-01" @default.
• W4200129338 modified "2023-09-24" @default.
• W4200129338 title "Solvation of gold nanoparticles passivated with functionalized alkylthiols: A molecular dynamics study" @default.
• W4200129338 cites W1519380467 @default.
• W4200129338 cites W1537479324 @default.
• W4200129338 cites W1585684809 @default.
• W4200129338 cites W1601577933 @default.
• W4200129338 cites W1679266808 @default.
• W4200129338 cites W1963577981 @default.
• W4200129338 cites W1966634721 @default.
• W4200129338 cites W1968329984 @default.
• W4200129338 cites W1972067347 @default.
• W4200129338 cites W1974754473 @default.
• W4200129338 cites W1975738348 @default.
• W4200129338 cites W1979232921 @default.
• W4200129338 cites W1979431659 @default.
• W4200129338 cites W1982308511 @default.
• W4200129338 cites W1982440179 @default.
• W4200129338 cites W1982787069 @default.
• W4200129338 cites W1986001908 @default.
• W4200129338 cites W1986680534 @default.
• W4200129338 cites W1987328223 @default.
• W4200129338 cites W1988868791 @default.
• W4200129338 cites W1990074961 @default.
• W4200129338 cites W1993273897 @default.
• W4200129338 cites W1994055814 @default.
• W4200129338 cites W1995170243 @default.
• W4200129338 cites W1998643862 @default.
• W4200129338 cites W2000042152 @default.
• W4200129338 cites W2000574747 @default.
• W4200129338 cites W2002101329 @default.
• W4200129338 cites W2003949305 @default.
• W4200129338 cites W2008342341 @default.
• W4200129338 cites W2017896620 @default.
• W4200129338 cites W2017970332 @default.
• W4200129338 cites W2018066548 @default.
• W4200129338 cites W2019465613 @default.
• W4200129338 cites W2019830273 @default.
• W4200129338 cites W2021713080 @default.
• W4200129338 cites W2024600480 @default.
• W4200129338 cites W2024847020 @default.
• W4200129338 cites W2025922967 @default.
• W4200129338 cites W2027876439 @default.
• W4200129338 cites W2029667189 @default.
• W4200129338 cites W2034822904 @default.
• W4200129338 cites W2037274589 @default.
• W4200129338 cites W2037549796 @default.
• W4200129338 cites W2038237598 @default.
• W4200129338 cites W2041068374 @default.
• W4200129338 cites W2041638382 @default.
• W4200129338 cites W2047361707 @default.
• W4200129338 cites W2049475242 @default.
• W4200129338 cites W2051677320 @default.
• W4200129338 cites W2053559173 @default.
• W4200129338 cites W2055944585 @default.
• W4200129338 cites W2059013397 @default.
• W4200129338 cites W2063628397 @default.
• W4200129338 cites W2064235730 @default.
• W4200129338 cites W2066353460 @default.
• W4200129338 cites W2067174909 @default.
• W4200129338 cites W2068294881 @default.
• W4200129338 cites W2068307544 @default.
• W4200129338 cites W2068355834 @default.
• W4200129338 cites W2072641746 @default.
• W4200129338 cites W2077045156 @default.
• W4200129338 cites W2077228161 @default.
• W4200129338 cites W2078167911 @default.
• W4200129338 cites W2083201436 @default.
• W4200129338 cites W2086430025 @default.
• W4200129338 cites W2092700896 @default.
• W4200129338 cites W2093806300 @default.
• W4200129338 cites W2095188021 @default.
• W4200129338 cites W2095363174 @default.
• W4200129338 cites W2097561843 @default.
• W4200129338 cites W2106140689 @default.
• W4200129338 cites W2122795128 @default.
• W4200129338 cites W2122890140 @default.
• W4200129338 cites W2125044103 @default.
• W4200129338 cites W2126863855 @default.
• W4200129338 cites W2133934213 @default.
• W4200129338 cites W2134367502 @default.
• W4200129338 cites W2135328202 @default.
• W4200129338 cites W2139511716 @default.
• W4200129338 cites W2145215567 @default.
• W4200129338 cites W2172201846 @default.
• W4200129338 cites W2316651001 @default.
• W4200129338 cites W2323332900 @default.
• W4200129338 cites W2326440853 @default.
• W4200129338 cites W2327729923 @default.
• W4200129338 cites W2329273964 @default.
• W4200129338 cites W2330980281 @default.
• W4200129338 cites W2468200382 @default.
• W4200129338 cites W2473585218 @default.
• W4200129338 cites W2511067300 @default.

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