Interacting nanoparticles with functional surface groups

Popov, Konstantin; Nap, Rikkert J.; Szleifer, Igal; Cruz, Mónica Olvera de la

doi:10.1002/polb.23077

Cited by 16 publications

(14 citation statements)

References 64 publications

(115 reference statements)

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“…While in vitro and in vivo experiments have the final say, in silico studies, complementing in vitro/vivo experiments, can give atomistic insights to details that cannot be gained by in vitro/ vivo means alone. For example, in silico experiments [17][18][19][20] have been employed to study the diffusion of functionalized AuNPs and to study how an AuNP interacts with biomolecules and cell membranes. [21][22][23][24][25][26][27][28] In this paper, we present in silico studies of AuNPs coated with hydrophobic, neutral hydrophilic, positively charged, and negatively charged organic/biological groups, that lead to the determination of AuNP-AuNP interactions in physiological saline.…”

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confidence: 99%

Interaction between functionalized gold nanoparticles in physiological saline

Alsharif

Chen

Tlahuice‐Flores

et al. 2014

Phys. Chem. Chem. Phys.

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Interactions between functionalized noble-metal particles in aqueous solution are central to applications relying on controlled equilibrium association. Herein we obtain the potentials of mean force (PMF) for pair-interactions between functionalized gold nanoparticles (AuNPs) in physiological saline, based upon > 1000-ns experiments in silico of all-atom model systems under equilibrium and nonequilibrium conditions. Four types of functionalization are built by coating the globular Au144 cluster each with 60 thiolate groups: GS-AuNP (glutathionate), PhS-AuNP (thiophenol), CyS-AuNP (cysteinyl), and p-APhS-AuNP (para-aminothiophenol), which are, respectively, negatively charged, hydrophobic (neutral-nonpolar), hydrophilic (neutral-polar), and positively charged at neutral pH. The results confirm the behaviour expected of neutral (hydrophilic or hydrophobic) particles in dilute aqueous environment, but the PMF curves demonstrate that the charged AuNPs interact with one another in a unique way — mediated by H2O molecules and electrolyte (Na+,Cl−) — in a physiological environment. In the case of two GS-AuNPs, the excess, neutralizing Na+ ions form a mobile (or ‘dynamic’) cloud of enhanced concentration between like-charged GS-AuNPs, inducing a moderate attraction (~ 25-kT) between them. And, to a lesser degree, for a pair of p-APhS-AuNPs, the excess, neutralizing Cl− ions (less mobile than Na+) also form a cloud of higher concentration between the two like-charged p-APhS-AuNPs, inducing weaker yet significant attractions (~ 12-kT). In the combination of one GS- and one p-APhS-AuNP, the direct, attractive Coulombic force is completely screened out while the solvation effects give rise to moderate repulsion between the two unlike-charged AuNPs.

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confidence: 99%

Interaction between functionalized gold nanoparticles in physiological saline

Alsharif

Chen

Tlahuice‐Flores

et al. 2014

Phys. Chem. Chem. Phys.

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“…MT calculations were used in several publications addressing this topic. Popov and coworkers used the MT to characterize the interactions between two spherical NPs coated with short polymer chains containing an ionizable end-group immersed in aqueous salt solution [ 91 ]. They found the interacting NPs to mutually influence the charge regulation of the end-groups, inducing an asymmetric distribution of charge, which conferred a preferred directionality in the NP–NP interactions.…”

Section: Applicationsmentioning

confidence: 99%

Theoretical Modeling of Chemical Equilibrium in Weak Polyelectrolyte Layers on Curved Nanosystems

et al. 2020

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Surface functionalization with end-tethered weak polyelectrolytes (PE) is a versatile way to modify and control surface properties, given their ability to alter their degree of charge depending on external cues like pH and salt concentration. Weak PEs find usage in a wide range of applications, from colloidal stabilization, lubrication, adhesion, wetting to biomedical applications such as drug delivery and theranostics applications. They are also ubiquitous in many biological systems. Here, we present an overview of some of the main theoretical methods that we consider key in the field of weak PE at interfaces. Several applications involving engineered nanoparticles, synthetic and biological nanopores, as well as biological macromolecules are discussed to illustrate the salient features of systems involving weak PE near an interface or under (nano)confinement. The key feature is that by confining weak PEs near an interface the degree of charge is different from what would be expected in solution. This is the result of the strong coupling between structural organization of weak PE and its chemical state. The responsiveness of engineered and biological nanomaterials comprising weak PE combined with an adequate level of modeling can provide the keys to a rational design of smart nanosystems.

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“…Further details of the molecular theory explaining the content of each term in detail can be found elsewhere . Particularly relevant is Ref.…”

Section: Model and Theoretical Approachmentioning

confidence: 99%

On the stability of nanoparticles coated with polyelectrolytes in high salinity solutions

Nap

Park

Szleifer

2014

J Polym Sci B Polym Phys

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ABSTRACT:We have developed and applied a molecular theory that enables the investigation of the interactions between polyelectrolyte coated nanoparticles (NPs) in aqueous solutions. Potential applications of polyelectrolyte-coated NPs involve nanosensors for oil well characterization. To account for the high salinity environment encountered in an oil well or brine solution, we also considered in the theoretical description counterion condensation as well as ion-ion paring. We identified the design criteria to achieve dispersion stability of NPs coated with either polyacrylic acid (pAA), poly acrylamido-2-methylpropane sulfonate (pAMPS), or an alternating copolymer of acrylic acid and acrylamido-2-methylpropane sulfonate (pAA-a-AMPS) under brine-like conditions and quantified the effects of NP core size, molecular weight, density of the polyelectrolyte coating, and polymer chemistry. The results were summarized in stability diagrams, which predict the polymer surface coverage and molecular weight that is required for the NP solution to remain dispersed.

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Interacting nanoparticles with functional surface groups

Cited by 16 publications

References 64 publications

Interaction between functionalized gold nanoparticles in physiological saline

Interaction between functionalized gold nanoparticles in physiological saline

Theoretical Modeling of Chemical Equilibrium in Weak Polyelectrolyte Layers on Curved Nanosystems

On the stability of nanoparticles coated with polyelectrolytes in high salinity solutions

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