Assembling Biocompatible Polymers on Gold Nanoparticles: Toward a Rational Design of Particle Shape by Molecular Dynamics

Cappabianca, Roberta; Angelis, Paolo De; Cardellini, Annalisa; Chiavazzo, Eliodoro; Asinari, Pietro

doi:10.1021/acsomega.2c05218

Cited by 11 publications

(7 citation statements)

References 58 publications

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“…In line with the above work, the mechanism of the self-assembling of biomolecules, as a paradigmatic example of complex structures, on suspended nanoparticles in water has been investigated in [67,68]. Here, specifically focusing on gold NP (AuNP), atomistic MD simulations showed that PLGA oligomers first self-assembled in larger clusters and then aggregated on the AuNP surface.…”

Section: Nanofluids: Models and Experimental Data At Nanoscale And Ma...mentioning

confidence: 87%

“…Another crucial aspect related to the stability of nanofluids and nanosuspension is the impact of possible amphiphilic molecules (i.e., surfactants). In a recent paper [66,67], the coupling of steered molecular dynamics (SMD) enhanced-sampling algorithm with the Langmuir theory was proposed to predict the surfactant adsorption isotherm and provide more insightful guidelines for designing nanosuspensions (see Figure 9a). Such model has been proven to match experimental data well in the low-concentration regime, where the solution is highly diluted and the surfactants are not self-assembled.…”

Section: Nanofluids: Models and Experimental Data At Nanoscale And Ma...mentioning

confidence: 99%

“…[66] (Reprinted/adapted with permission from Ref. [66] Copyright 2019, American Chemical Society); (b) the analysis of interaction with nanoparticles in a fluid at the absorption scale from Cappabianca et al [67] (Reprinted/adapted with permission from Ref. [67] Copyright 2022, American Chemical Society); (c) the study of particle-particle interaction; and (d) finally coarse-grained modeling to predict the behavior of several nanoparticle suspensions from Cardellini et al [64] (Reprinted/adapted with permission from Ref.…”

Section: Figure 9bmentioning

confidence: 99%

“…The multi-panel figure depicts multiscale modeling of nanofluids and outlines the various steps involved in nanoscale characterization and macroscale properties of nanoparticle suspensions, namely: (a) the study of nanoscale interactions with nanoparticle interfaces from De Angelis et al[66] (Reprinted/adapted with permission from Ref [66]. Copyright 2019, American Chemical Society); (b) the analysis of interaction with nanoparticles in a fluid at the absorption scale from Cappabianca et al[67] (Reprinted/adapted with permission from Ref [67]. Copyright 2022, American Chemical Society); (c) the study of particle-particle interaction; and (d) finally coarse-grained modeling to predict the behavior of several nanoparticle suspensions from Cardellini et al[64] (Reprinted/adapted with permission from Ref [64].…”

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confidence: 99%

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Heat Transfer and Thermal Energy Storage Enhancement by Foams and Nanoparticles

Andreozzi,

Asinari,

Barletta

et al. 2023

Energies

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The use of innovative methods for the design of heating, cooling, and heat storage devices has been mainly oriented in the last decade toward the use of nanofluids, metal foams coupled with working fluids, or phase change materials (PCMs). A network of nine Italian universities achieved significant results and innovative ideas on these topics by developing a collaborative project in the last four years, where different approaches and investigation techniques were synergically employed. They evaluated the quantitative extent of the enhancement in the heat transfer and thermal performance of a heat exchanger or thermal energy storage system with the combined use of nanofluids, metal foams, and PCMs. The different facets of this broad research program are surveyed in this article. Special focus is given to the comparison between the mesoscopic to macroscopic modeling of heat transfer in metal foams and nanofluids, as well as to the experimental data collected and processed in the development of the research.

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Section: Nanofluids: Models and Experimental Data At Nanoscale And Ma...mentioning

confidence: 87%

Section: Nanofluids: Models and Experimental Data At Nanoscale And Ma...mentioning

confidence: 99%

Section: Figure 9bmentioning

confidence: 99%

mentioning

confidence: 99%

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Heat Transfer and Thermal Energy Storage Enhancement by Foams and Nanoparticles

Andreozzi,

Asinari,

Barletta

et al. 2023

Energies

Self Cite

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“…Noncovalent interactions with a gold nanospheroid were described by the Lennard-Jones potential parameterized in [35], which is widely used in studying the adsorption of molecules on the surface of gold nanoparticles [36][37][38][39][40][41]. The van der Waals potential was cut off at a distance of 1.2 nm using a smoothing function between 1.0 and 1.2 nm.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Molecular dynamics simulation of the rearrangement of polyampholyte conformations on the surface of a charged oblate metal nanospheroid in a microwave electric field

Kruchinin

2023

Nanosystems: Phys. Chem. Math.

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Using molecular dynamics, the rearrangement of the conformational structure of polyampholytes on the surface of a gold oblate nanospheroid in an alternating electric field was studied depending on the value of its total charge. On the surface of the nanospheroid, at its high total charge and at small amplitude of the alternating electric field strength vector, polyampholyte loops stretched over the entire surface of the nanospheroid. With an increase in the amplitude of the electric field in the equatorial region of the nanospheroid, an annular polyampholytic fringe was formed, ordered by the types of links depending on the distance to the polarization axis of the nanoparticle. In the case of high simulation temperature, the shape of the annular fringe changed twice over a period: in one case, ordering according to the types of links along the polarization axis of the nanospheroid, and in the other case, perpendicular to it. KEYWORDS polyampholyte, oblate metallic nanospheroid, conformational changes, adsorption, molecular dynamics ACKNOWLEDGEMENTS This work was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of project no. FSGU-2023-0003. FOR CITATION Kruchinin N.Yu. Molecular dynamics simulation of the rearrangement of polyampholyte conformations on the surface of a charged oblate metal nanospheroid in a microwave electric field. Nanosystems:

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A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries

Bin Jassar,

Michel,

Abada

et al. 2024

Adv Funct Materials

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The solid electrolyte interphase (SEI) is a thin heterogeneous layer formed at the anode/electrolyte interface in lithium‐ion batteries as a consequence of the reduction of the electrolyte. The initial formation of the SEI inhibits the direct contact between the electrode and the electrolyte and thus protects the battery. However, the composition, structure, and size of the SEI evolve over time and the growth of the SEI is considered the primary mechanism leading to the gradual deterioration of the battery performance. Despite the importance of the SEI and its growth, the atomistic understanding of the underlying elementary reaction steps remains partial. Molecular modeling of the electrolyte decomposition is key to gain detailed insights that are complementary to experiments for the reactions occurring in this heterogenous interphase. In this perspective, the electron transport mechanisms are first described from the anode to the electrolyte through the SEI and highlight the importance of the inorganic/organic interface within the heterogeneous SEI: it is where the electrolyte decomposition reactions are likely to occur. Finally, a view is provided on the current progress on molecular modeling techniques (e.g., Density Functional Theory, force fields, machine learning potentials) of the SEI and the challenges each method faces.

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Assembling Biocompatible Polymers on Gold Nanoparticles: Toward a Rational Design of Particle Shape by Molecular Dynamics

Cited by 11 publications

References 58 publications

Heat Transfer and Thermal Energy Storage Enhancement by Foams and Nanoparticles

Heat Transfer and Thermal Energy Storage Enhancement by Foams and Nanoparticles

Molecular dynamics simulation of the rearrangement of polyampholyte conformations on the surface of a charged oblate metal nanospheroid in a microwave electric field

A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries

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