Understanding the adsorption of branched polyamine on surface of gold nanoparticles by molecular dynamics simulations

Li, Rui; Zhang, Yuanfu

doi:10.1002/sia.6047

Cited by 3 publications

(3 citation statements)

References 23 publications

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“…The PEI concentration is c PEI = 20 μM, the salt concentration is c salt = 1 mM, PEI length is n PEI = 50 monomers. In all maps, the affinity of PEI to surfaces is 1.3k B T, corresponding to the affinity of PEI to the surfaces of many materials, such as gold, 41 graphite, 42 and silica. 25 The two horizontal black dash lines in each color map (except Figure 4d-i) divide the whole map into single, double, and no charge inversion region like that in Figure 2d.…”

Section: Acs Macro Lettersmentioning

confidence: 99%

pH-Regulated Single and Double Charge Inversions on PEI-Coated Surfaces

2022

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The pH-regulated charge inversions on polyethylenimine (PEI)-coated surfaces are indispensable to their applications in biomaterials and nanomaterials. Various PEI-coated surfaces, where single charge inversion happens, have been extensively investigated, while the surfaces where double charge inversion appears are less reported. Here, using a molecular theory, we systematically study the pH-regulated charge density of PEI-coated surfaces. The results suggest whether single or double charge inversion happens depends on PEI affinity to the surface and the bare surface charge density. The region of double charge inversion is much smaller than that of single charge inversion, revealing the reason why double charge inversion is less observed in experiments. Besides, the charge inversions are significantly influenced by the solution condition. The present work provides a useful guideline to the selection of the coated materials and the parameters of PEI solution in the design of PEI-coated surfaces aiming to promote their applications in multifunctional nanomaterials.

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Section: Acs Macro Lettersmentioning

confidence: 99%

pH-Regulated Single and Double Charge Inversions on PEI-Coated Surfaces

2022

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“…Preferential adsorption of br-PEI onto the (111) surface of Au NPs was observed. Moreover, the br-PEI maintained a flat arrangement on the surface and stably wrapped the Au NPs, blocking the adsorption of water molecules and other free br-PEI molecules [ 57 ].…”

Section: Introductionmentioning

confidence: 99%

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

et al. 2020

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Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a “nano” extension to the InChI standard.

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“…It has been used to explore the properties of soil minerals under poor geological conditions, such as expansive soil 19 and frozen soil 20 . And it has also been used to study the micromechanisms of clay minerals, such as matter adsorption on clay surface, 21,22 surface wettability, 23 and mechanical behavior of clay minerals 24 . Among them, the most typical layered clay mineral is MMT with high reactivity.…”

Section: Introductionmentioning

confidence: 99%

Molecular simulation to discover rheological properties and soil‐binding ability of PHPA polymer on montmorillonite surface

Yang

Adhikari

2020

Surface & Interface Analysis

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Synthetic polymer fluids are increasingly being applied to support excavations in deep foundations. As these fluids are molecularly engineered, their underlying microstructure interaction with in situ soils significantly affect excavation stability and soil dispersion. However, little molecular‐scale research has been done on the rheological behavior of partially hydrolyzed polyacrylamides (PHPA) polymer fluids on the clay surface. Molecular models of the clay–polymer systems are constructed using PHPA on montmorillonite (MMT) clay surface. Initial rheological properties and soil‐binding ability at different shear rates, temperatures, and polymer concentrations are first studied using molecular dynamics (MD) simulations. It is found that the functional groups of PHPA can interact with the MMT surface and form a viscous film under the atomic interaction of hydrogen bonds, water bridges, and electrostatic attraction. The shear stress, σ increases with the shear rate and follows the power‐law model. And the viscosity, η decreases as the shear rate increases, which is consistent with the experimental trend. However, the σ and η decrease with the increase of temperature. And the action mode of PHPA concentration has been identified from the MD perspective. This work provides insight into the molecular mechanism for PHPA's rheology on the clay surface and their interaction.

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Understanding the adsorption of branched polyamine on surface of gold nanoparticles by molecular dynamics simulations

Cited by 3 publications

References 23 publications

pH-Regulated Single and Double Charge Inversions on PEI-Coated Surfaces

pH-Regulated Single and Double Charge Inversions on PEI-Coated Surfaces

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

Molecular simulation to discover rheological properties and soil‐binding ability of PHPA polymer on montmorillonite surface

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