Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation

Henz, Brian J.; Chung, Peter W.; Andzelm, Jan; Chantawansri, Tanya L.; Lenhart, Joseph L.; Beyer, Frederick L.

doi:10.1021/la2005024

Cited by 25 publications

(16 citation statements)

References 31 publications

(57 reference statements)

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“…Both united atom [12][13][14][15][16][17][18][19][20] and atomistic force elds [21][22][23][24][25][26] have been used. Interactions and ligand structure between multiple NPs 18,19,28,29 have also been studied. These studies indicate that, for high ligand coverage, ligand order may be relevant for NP ligand behavior within a membrane at elevated temperature.…”

Section: Introductionmentioning

confidence: 99%

Temperature effects on nanostructure and mechanical properties of single-nanoparticle thick membranes

Salerno

Grest

2015

Faraday Discuss.

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The properties of mechanically stable single-nanoparticle (NP)-thick membranes have largely been studied at room temperature. How these membranes soften as nanoparticle ligands disorder with increasing temperature is unknown. Molecular dynamics simulations are used to probe the temperature dependence of the mechanical and nanostructural properties of nanoparticle membranes made of 6 nm diameter Au nanoparticles coated with dodecanethiol ligands and terminated with either methyl (CH3) or carboxyl (COOH) terminal groups. For methyl-terminated ligands, interactions along the alkane chain provide mechanical stiffness, with a Young's modulus of 1.7 GPa at 300 K. For carboxyl-terminated chains, end-group interactions are significant, producing stiffer membranes at all temperatures, with a Young's modulus of 3.8 GPa at 300 K. For both end-group types, membrane stiffness is reduced to zero at about 400 K. Ligand structure and mechanical properties of membranes at 300 K that have been annealed at 400 K are comparable to samples that do not undergo thermal annealing.

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Section: Introductionmentioning

confidence: 99%

Temperature effects on nanostructure and mechanical properties of single-nanoparticle thick membranes

Salerno

Grest

2015

Faraday Discuss.

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“…They have also further extended their study to understand the effects of charged ligands on coating asymmetry 43 . Henz et al have concentrated on determining the binding energy, density and solubility parameters of functionalized gold nanoparticles in vacuum 44 .…”

Section: Introductionmentioning

confidence: 99%

Gold Nanoparticles Passivated with Functionalized Alkylthiols: Simulations of Solvation in the Infinite Dilution Limit

Prasad¹,

Gupta²

2020

Preprint

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Solvation of gold nanoparticles passivated with end group functionalized alkylthiols, namely CH 3 , NH 2 or COOH is studied in solvents of varying degrees of repulsiondispersion and electrostatic interactions ranging from strongly polar SPC/E water to modified hybrid water models, where the Lennard-Jones contribution to the potential energy is enhanced relative to SPC/E to completely non-polar, decane. The effects due to solvent reorganization around the nanoparticle as a function of the ligand and solvent chemistry are monitored using the nanoparticle-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 compared to other solvents. The COOH end group functionalized nanoparticle breaks the tetrahedral structure of water molecules more as compared to other nanoparticles used in this study. The ligand reorganization and its effect on solvation are monitored using radial density profiles (RDPs), radius of gyration (R g ) and ligand asymmetry parameter ( ∆ ). RDP and R g values show significant stretching of ligands in decane than in model waters, which is also consistent with ∆ . The ligand shell anisotropy for all nanoparticles is maximum in SPC/E water and minimum in decane. The isotropic potential of mean force (V P M F (r)) between two identical end group functionalized nanoparticles have been calculated in vacuum, SPC/E water and H3.00 modified hybrid water, which consistently shows attractive well depth.Distance-dependent fluctuation driven anisotropy has also been examined. The implications for self-assembly of passivated gold nanoparticles from aqueous dispersions as well as the dependence of calculated quantities on ligand and solvent chemistry are highlighted.

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“…Modeling a system with explicit presence of PVP structures adsorbed to NCs in presence of water using DFT approaches is not practical and hence MD simulations based on force fields are used to investigate this phenomenon ,. Previously, MD simulations have been used to obtain atomistic level details of NCs adsorbed to proteins, DNA, lipids and dendrimers ,. Most of these studies used Lennard‐Jones (LJ) potentials for the metal NCs, and this methodology was shown to reasonably reproduce the energetics and geometric features obtained using DFT methods .…”

Section: Introductionmentioning

confidence: 99%

Gold‐Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics

Ehara

2019

The Chemical Record

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The gold‐palladium (Au−Pd) bimetallic nanocluster (NC) catalyst in colloidal phase performs the homocoupling reaction of various aryl chlorides (Ar−Cl) under ambient conditions. We have systematically investigated various aspects of the Au−Pd NC catalysts with respect to this homocoupling reaction by using density functional theory (DFT) calculations, genetic algorithm (GA) approaches, and molecular dynamics (MD) simulations. Our findings include the geometric and electronic structures of the Au−Pd NC, the reactive Pd sites on the NC surface, the electron‐donating effects of surrounding polymer matrix, the reaction mechanism of homocoupling reaction and rate‐determining step, the inverse halogen dependence of the reaction, and the solvation dynamics at interface region between NC and polymer matrix in aqueous solution.

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Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation

Cited by 25 publications

References 31 publications

Temperature effects on nanostructure and mechanical properties of single-nanoparticle thick membranes

Temperature effects on nanostructure and mechanical properties of single-nanoparticle thick membranes

Gold Nanoparticles Passivated with Functionalized Alkylthiols: Simulations of Solvation in the Infinite Dilution Limit

Gold‐Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics

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