On the problem of stability/instability of bimetallic core-shell nanostructures: Molecular dynamics and thermodynamic simulations

Samsonov, V. M.; Talyzin, I. V.; Kartoshkin, A. Yu.; Vasilyev, S. A.; Алымов, М. И.

doi:10.1016/j.commatsci.2021.110710

Cited by 12 publications

(9 citation statements)

References 24 publications

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“…There are three hypotheses that could explain the organization of the spheres observed through microscopy. In the first hypothesis (Figure A), glycerodendrimer molecules cluster around a large amount of cinnamon EO to form a core–shell or micelle structure. , This model would not be in accordance with our DSD results, where we observed that the bimodal aspect is stable, while it is known that a core–shell structure is very unstable in solution . In addition, given the steric hindrance of the dendrimer itself, this model is rather difficult to obtain without having the possibility to modify the ionic strength.…”

Section: Results and Discussioncontrasting

confidence: 54%

“…4,17 This model would not be in accordance with our DSD results, where we observed that the bimodal aspect is stable, while it is known that a core−shell structure is very unstable in solution. 34 In addition, given the steric hindrance of the dendrimer itself, this model is rather difficult to obtain without having the possibility to modify the ionic strength.…”

Section: Resultsmentioning

confidence: 99%

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Cinnamomum zeylanicum Essential Oil Formulation with Poly(propylene imine) Dendrimers with Surface-Grafted Glycerol: Release Kinetics of trans-Cinnamaldehyde and Germination Inhibition Effects

Maes

Abir

Jacquet

et al. 2022

J. Agric. Food Chem.

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The Third-generation glycerodendrimer polypropylenimine (GD-PPI-3) can be used in an aqueous formulation of Cinnamomum zeylanicum essential oil (CEO). The purpose was to give an overview of this innovative method of retaining and releasing essential oils. The formulation consisted of 366 min stirring at 1735 rpm of the aqueous solution of 2 mM GD-PPI-3 with CEO. Some physicochemical properties of these formulations, as well as the release of trans-cinnamaldehyde, have been studied. A bimodal distribution and no concentration or aging effect were observed by optical microscopy. Moreover, the release kinetics showed the retention of volatile molecules in solution under various environmental conditions. The release profile was characterized by an initial burst followed by a steady release. The dendrimers allowed us to reduce this initial burst and extended the release by at least 15 h. In addition, the herbicidal effect was evaluated: inhibition of Arabidopsis thaliana seed germination was obtained for 7 days with a formulation of 12.5 mg/L CEO in a closed space and 360 mg/L CEO in an open space.

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Section: Results and Discussioncontrasting

confidence: 54%

Section: Resultsmentioning

confidence: 99%

Cinnamomum zeylanicum Essential Oil Formulation with Poly(propylene imine) Dendrimers with Surface-Grafted Glycerol: Release Kinetics of trans-Cinnamaldehyde and Germination Inhibition Effects

Maes

Abir

Jacquet

et al. 2022

J. Agric. Food Chem.

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“…It is hardly possible to logically draw a definite line between the conventional thermodynamic calculations and the thermodynamic simulation. However, following our publications [70][71][72], we use the term "thermodynamic simulation" when an equation or a set of equations is solved by employing some sequential approximations or when exact values of some necessary input parameters are not known. In this study, we used a thermodynamic simulation method based on solving the Butler equation [48], derived in 1932.…”

Section: Approach To Thermodynamic Simulationmentioning

confidence: 99%

Puzzles of Surface Segregation in Binary Pt–Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations

Samsonov,

Romanov,

Talyzin

et al. 2023

Metals

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Up till now, there have been extremely contradictory opinions and inadequate results concerning surface segregation in binary platinum–palladium (Pt–Pd) nanoparticles, including the problems regarding segregating components, as well as the size and temperature dependences of segregation. Taking into account such a situation, we investigated the surface segregation in Pt–Pd nanoparticles by combining atomistic (molecular dynamics) and thermodynamic simulations. For molecular dynamics experiments, the well-known program LAMMPS and the embedded atom method were employed. In the course of the atomistic simulations, two different sets of parameterizations for the Pt–Pt, Pd–Pd, and Pt–Pd interatomic interaction potentials were used. The thermodynamic simulation was based on solving the Butler equation by employing several successive approximations. The results obtained via atomistic simulation and thermodynamic simulation on the basis of the Butler equation were compared with each other, as well as with predictions that were based on the Langmuir–McLean equation and some experimental data. Both simulation methods (atomistic and thermodynamic) predicted the surface segregation of Pd, which diminishes with the nanoparticle size and with increasing temperature. Our simulation results do not confirm the predictions of some authors on surface segregation inversion, i.e., the reversal from the surface segregation of Pd to the surface segregation of Pt when diminishing the nanoparticle size.

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“…Early studies of the dynamics and thermodynamics of nanoalloys [5][6][7][8][9]11,[15][16][17][18][19][20][21] evolved into an area of intense ongoing research activity (see, e. g., Refs. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] and the citations therein). Dynamical properties of 13-atom Ni/Al clusters have been explored and characterized using global descriptors such as caloric curve, RMS bond length fluctuation in the entire system, and specific heat.…”

Section: Results and Analysesmentioning

confidence: 99%

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

Aleinikava

Jellinek

2023

ChemPhysChem

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A novel analysis of the dynamical behavior of nanoalloy systems, as represented by model Ni/Al 13‐atom clusters, over a broad range of energies that cover the stage‐wise transition of the systems from their solidlike to liquidlike state is presented. Conceptually, the analysis is rooted in partitioning the systems into judiciously chosen subsystems and characterizing the latter in terms of subsystem‐specific dynamical descriptors that include dynamical degrees of freedom, root‐mean‐square bond‐length fluctuation, and element‐specific subsystem temperature. The analysis reveals a host of new intriguing peculiarities in the dynamical behavior of the Ni/Al 13‐mers, among which are what we call the chameleon effect and the difference in the temperatures of the Ni and Al subsystems at high energies, a difference that strongly depends on the cluster composition and also changes with energy. These do not have an analog in pure Ni13 and Al13 and are explained in terms of the coupled effects of the difference between the masses of the Ni and Al atoms (the mass effect) and of the difference in the anharmonicity of the overall interaction potential as experienced by the Ni and Al subsystems of the clusters (the potential effect).

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On the problem of stability/instability of bimetallic core-shell nanostructures: Molecular dynamics and thermodynamic simulations

Cited by 12 publications

References 24 publications

Cinnamomum zeylanicum Essential Oil Formulation with Poly(propylene imine) Dendrimers with Surface-Grafted Glycerol: Release Kinetics of trans-Cinnamaldehyde and Germination Inhibition Effects

Cinnamomum zeylanicum Essential Oil Formulation with Poly(propylene imine) Dendrimers with Surface-Grafted Glycerol: Release Kinetics of trans-Cinnamaldehyde and Germination Inhibition Effects

Puzzles of Surface Segregation in Binary Pt–Pd Nanoparticles: Molecular Dynamics and Thermodynamic Simulations

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

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