Full Atomistic Simulation of Cross-Linked Gold Nanoparticle Assemblies

Yeh, Kai-Chih; Chiang, Yuan; Chang, Shu‐Wei

doi:10.1007/s42493-020-00050-5

Cited by 5 publications

(12 citation statements)

References 36 publications

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“…In this work, all the simulations and modeling were performed using the opensource code LAMMPS. 53 We followed Yeh et al 52 to construct 3D GNP thin films cross-linked by alkanedithiol (ADT) chains. The construction procedure can be summarized as follows.…”

Section: Methodsmentioning

confidence: 99%

“…Although there have been many MD studies on non-cross-linked GNP assemblies, relatively few simulation studies have focused on the nanostructure of cross-linked GNP thin films. Recently, our work demonstrated an approach to construct an alkanedithiol (ADT) cross-linked GNP thin film and revealed the nanoscale features of linkers and the ratio of bridge linkers …”

Section: Introductionmentioning

confidence: 99%

“…Recently, our work demonstrated an approach to construct an alkanedithiol (ADT) cross-linked GNP thin film and revealed the nanoscale features of linkers and the ratio of bridge linkers. 52 The objectives of this study were to investigate the fundamental characteristics of cross-linked GNP thin films and understand how the mechanical responses depend on the features. We utilized the method proposed in our previous work to construct several 3D superlattice GNP structures with different ADT lengths, GNP sizes, and ligand grafting densities.…”

Section: Introductionmentioning

confidence: 99%

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The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies

2022

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Nanoparticle assemblies have incredible flexibility and tunable electrical and mechanical properties. Thin films containing gold nanoparticles (GNPs) are among the best candidates for various applications, such as touch sensors, strain gauges, and vapor sensors. Recently, covalently cross-linked GNP thin films with enhanced electrical properties and mechanical stability were fabricated by layerby-layer spin-coating. Researchers found experimentally that the elastic modulus of such films can be tuned in the range of 3.6−10 GPa by controlling the core size, degree of order, ligand length, and so forth. However, few molecular studies have illuminated the molecular mechanisms of cross-linked NP thin films. Here, we demonstrated direct atomistic modeling of alkanedithiol cross-linked GNP thin films and probed the mechanical properties by tensile test simulations. We showed that the Young's modulus values obtained from our models are consistent with the experimental results. We also revealed that the mechanical properties of thin films depended on the ligand length, core size, and grafting density. Our results showed that the number of all-trans bridge linkers dominates the Young's modulus of the thin films. This study provides molecular insights into the role of cross-linkers in the mechanical responses of GNP assemblies and provides fundamental information for the design of thin films, which could benefit many applications.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies

2022

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“…To study the conductance of cross-linked GNP films, a fully atomistic approach can be connected in a straightforward fashion with established approaches for evaluating charge transport properties of GNP films and providing detailed insights into relationships between structure and charge transport, which is crucial to understanding the underlying mechanisms. However, GNP assemblies, as studied by Yeh et al, 36 for example, consist of up to 150,000 atoms. Hence, methods like density functional tight binding (DFTB) cannot be applied to study the charge transport features of the films, as computational times would be beyond feasible.…”

Section: Introductionmentioning

confidence: 99%

Cross-Linked Gold Nanoparticle Assemblies: What Can We Learn from Single Flat Interfaces?

Schaefer,

Liu,

Meyer

et al. 2024

J. Phys. Chem. C

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Cross-linked gold nanoparticle (GNP) assemblies are valuable for a variety of applications, such as transducers for strain or gas sensors. To pave the way for understanding their sensing behavior on an atomistic scale, we ask whether their properties can be modeled by a single, flat, particle–particle interface. Employing reactive force field (ReaxFF) molecular dynamics simulations and a tight-binding density functional theory approach to coherent tunneling, we find that for alkane dithiolates, where most molecules will typically bridge between the gold surfaces, the interparticle distances, as well as the conductivity of the assembly, can be modeled to even quantitative accuracy with a single-interface modelif compared to sufficiently large GPNs for which the flat surface is a good approximation. For alkane monothiols, where each molecule is only attached on one side, the difficulty of estimating surface density and the resulting degree of interlacing results, in our case, in underestimating the interparticle distances by around 5 Å. The increase of these distances (and the decrease of conductivity) on going to longer alkane chains, however, is still well reproduced. We discuss shortcomings of ReaxFF, such as not being able to describe thiol physisorption and producing spurious reactions between dithiolates, as well as factors influencing the validity of a single, flat, particle–particle interface model. Our model reduces the system complexity significantly compared to simulating entire GNP assemblies, enabling further mechanistic investigations of the sensing properties of these systems with atomistic approaches and, potentially, screening of ligands for specific sensing applications.

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“…Here, nanoparticle‐based composites, especially those based on silver and gold nanoparticles (GNPs), have proven to be promising candidates for advanced strain sensing applications. [ 26,27 ] These materials feature tunable mechanical properties, [ 28–31 ] an overall high sensitivity based on inter‐particle charge carrier tunneling, facile fabrication processes, and the possibility to be patterned on a variety of substrates such as polyethylene terephthalate (PET), [ 32 ] polydimethylsiloxane (PDMS), [ 33 ] and PI. [ 17 ] Using wet chemical synthesis protocols, it is possible to precisely tune the sizes of the nanoparticles and hence the strain gauge's sensitivity.…”

Section: Introductionmentioning

confidence: 99%

Nanoparticle‐Based Strain Gauges: Anisotropic Response Characteristics, Multidirectional Strain Sensing, and Novel Approaches to Healthcare Applications

Ketelsen¹,

Schlicke²,

Schulze³

et al. 2022

Adv Funct Materials

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Directional strain sensing is essential for advanced sensor applications in the field of human-machine interfaces and healthcare. Here, the angle dependent anisotropic strain sensitivity caused by charge carriers percolating through cross-linked gold nanoparticle (GNP) networks is studied and these versatile materials are used for the fabrication of wearable triaxial pulse and gesture sensors. More specifically, the anisotropic response of 1,9-nonanedithiol cross-linked GNP films is separated into geometric and piezoresistive contributions by fitting the measured data with an analytic model. Hereby, piezoresistive coefficients of g 11 ∼ 32 and g 12 ∼ 21 are extracted, indicating a slightly anisotropic response behavior of the GNP-based material. To use the material for healthcare applications, arrangements of three GNP transducers are patterned lithographically and fully embedded into a highly flexible silicone polymer (Dragon Skin 30). The new encapsulation method ensures good and robust electrical contacts and enables facile handling and protection from external influences. A facile read-out with wireless data transmission using off-the-shelf electrical components underlines the great potential of these devices for applications as skin-wearable healthcare sensors.

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Full Atomistic Simulation of Cross-Linked Gold Nanoparticle Assemblies

Cited by 5 publications

References 36 publications

The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies

The Role of Cross-Linkers in the Mechanical Responses of Gold Nanoparticle Assemblies

Cross-Linked Gold Nanoparticle Assemblies: What Can We Learn from Single Flat Interfaces?

Nanoparticle‐Based Strain Gauges: Anisotropic Response Characteristics, Multidirectional Strain Sensing, and Novel Approaches to Healthcare Applications

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