Modeling pressure-driven assembly of polymer coated nanoparticles

Lane, J. Matthew D.; Salerno, K. Michael; Srivastava, Ishan; Grest, Gary S.; Fan, Hongyou

doi:10.1063/1.5044864

Cited by 4 publications

(5 citation statements)

References 22 publications

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“…Lane et al suggested that the binding energy of S–Au is also critical. They found that the degree of sintering was significantly affected by the change of the S–Au binding energy . Lowering the binding energy seems to indicate that NP–NP sintering threshold pressures could be reduced.…”

Section: Pressure Induced Np Mesoscale Structure Phase Transformationmentioning

confidence: 99%

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Pressure Induced Nanoparticle Phase Behavior, Property, and Applications

et al. 2019

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Nanoparticle (NP) high pressure behavior has been extensively studied over the years. In this review, we summarize recent progress on the studies of pressure induced NP phase behavior, property, and applications. This review starts with a brief overview of high pressure characterization techniques, coupled with synchrotron X-ray scattering, Raman, fluorescence, and absorption. Then, we survey the pressure induced phase transition of NP atomic crystal structure including size dependent phase transition, amorphization, and threshold pressures using several typical NP material systems as examples. Next, we discuss the pressure induced phase transition of NP mesoscale structures including topics on pressure induced interparticle separation distance, NP coupling, and NP coalescence. Pressure induced new properties and applications in different NP systems are highlighted. Finally, outlooks with future directions are discussed.

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Section: Pressure Induced Np Mesoscale Structure Phase Transformationmentioning

confidence: 99%

“…They found that the degree of sintering was significantly affected by the change of the S−Au binding energy. 216 Lowering the binding energy seems to indicate that NP−NP sintering threshold pressures could be reduced. This seems consistent with experimental results.…”

Section: Chemical Reviewsmentioning

confidence: 99%

Pressure Induced Nanoparticle Phase Behavior, Property, and Applications

et al. 2019

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“…Recent experiments and simulations have demonstrated the possibility of transforming 3D NPSLs into functional low-dimensional nanostructures, such as nanowires and nanosheets, by subjecting them to a large external stress, both in quasi-static loading and superfast dynamic compression. ,− The mechanics of such transformations, however, is not entirely established. For example, it has been suggested that the quasi-static transformation of NPSLs into nanowires occurs as a result of a combination of applied hydrostatic pressure and deviatoric stress on the superlattice. ,, Furthermore, it is desirable to decrease the operating hydrostatic pressures and deviatoric stresses to make the fabrication process more scalable.…”

Section: Introductionmentioning

confidence: 99%

Mechanics of Gold Nanoparticle Superlattices at High Hydrostatic Pressures

et al. 2019

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Pressure-driven assembly of ligand-grafted gold nanoparticle superlattices is a promising approach for fabricating gold nanostructures, such as nanowires and nanosheets. Optimizing this fabrication method will require extending our understanding of superlattice mechanics to regimes of high pressures. We use molecular dynamics simulations to characterize the response of alkanethiol-grafted gold nanoparticle superlattices to applied hydrostatic pressures up to 15 GPa. At low applied pressures, intrinsic voids govern the mechanics of compaction. As applied pressures increase, the void collapse and ligand compression depend significantly on the ligand length. These microstructural observations correlate directly with trends in bulk modulus and elastic constants. For short ligands, core−core contact between gold nanoparticles is observed at high pressures, which augurs irreversible response and eventual sintering. This presintering behavior was unexpected under hydrostatic loading and is observed only for the shortest ligands.

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“…Snapshots showing the contact region between neighboring gold NPs at uncompressed condition (A) and after dynamic compression with ligand-gold binding energies of 9.2 kcal/mol (B) and 2.18 kcal/mol (C), respectively. Adapted with permission from ref . Copyright 2018 AIP Publishing.…”

Section: Molecular Modelingmentioning

confidence: 99%

“…NP surfaces are usually passivated by an organic monolayer of alkane chain ligands to prevent aggregation. Lane et al examined the role of the binding energy between organic ligands and a gold core using MD simulations. They selected two Au-S binding energies of 9.2 kcal/mol from Luedtke and Landman and 2.18 kcal/mol from Henz et al and found that with the lower binding energy, the degree of sintering, i.e., the direct Au-Au contact area, increases significantly (Figures A–C).…”

Section: Molecular Modelingmentioning

confidence: 99%

Theoretical and Experimental Advances in High-Pressure Behaviors of Nanoparticles

Meng,

Vu,

Criscenti

et al. 2023

Chem. Rev.

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Using compressive mechanical forces, such as pressure, to induce crystallographic phase transitions and mesostructural changes while modulating material properties in nanoparticles (NPs) is a unique way to discover new phase behaviors, create novel nanostructures, and study emerging properties that are difficult to achieve under conventional conditions. In recent decades, NPs of a plethora of chemical compositions, sizes, shapes, surface ligands, and self-assembled mesostructures have been studied under pressure by in-situ scattering and/or spectroscopy techniques. As a result, the fundamental knowledge of pressure–structure–property relationships has been significantly improved, leading to a better understanding of the design guidelines for nanomaterial synthesis. In the present review, we discuss experimental progress in NP high-pressure research conducted primarily over roughly the past four years on semiconductor NPs, metal and metal oxide NPs, and perovskite NPs. We focus on the pressure-induced behaviors of NPs at both the atomic- and mesoscales, inorganic NP property changes upon compression, and the structural and property transitions of perovskite NPs under pressure. We further discuss in depth progress on molecular modeling, including simulations of ligand behavior, phase-change chalcogenides, layered transition metal dichalcogenides, boron nitride, and inorganic and hybrid organic–inorganic perovskites NPs. These models now provide both mechanistic explanations of experimental observations and predictive guidelines for future experimental design. We conclude with a summary and our insights on future directions for exploration of nanomaterial phase transition, coupling, growth, and nanoelectronic and photonic properties.

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Modeling pressure-driven assembly of polymer coated nanoparticles

Cited by 4 publications

References 22 publications

Pressure Induced Nanoparticle Phase Behavior, Property, and Applications

Pressure Induced Nanoparticle Phase Behavior, Property, and Applications

Mechanics of Gold Nanoparticle Superlattices at High Hydrostatic Pressures

Theoretical and Experimental Advances in High-Pressure Behaviors of Nanoparticles

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