Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study

Pascazio, Laura; Martin, Jacob W.; Bowal, Kimberly; Akroyd, Jethro; Kraft, Markus

doi:10.1016/j.combustflame.2020.04.029

Cited by 27 publications

(10 citation statements)

References 57 publications

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“…In this case, it is the increase of density close to the surface that is assumed to be the main factor. Finally, the size was shown to have little or no influence on the mechanical properties of carbon-based NPs, which might be due to the limited range of sizes investigated [162,163]. The existence of a general size effect for the mechanical properties of non-crystalline NPs is therefore not clearly demonstrated on the basis of available simulations.…”

Section: Non-crystalline Npsmentioning

confidence: 93%

“…In the case of soot NPs, it was proposed that this hardening is caused by a growing proportion of sp 3 hybridized carbon atoms [19,164] during compression. The influence of cross-linking between the hydrocarbonated molecules constituting the soot was also recently put forward [163]. Conversely, for an already dense material like amorphous silicon, only a 2% density increase at a compression strain of 0.3 is observed [159].…”

Section: Non-crystalline Npsmentioning

confidence: 98%

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Modeling the mechanical properties of nanoparticles: a review

Amodeo¹,

Pizzagalli²

2021

Comptes Rendus. Physique

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Nanoparticles are commonly used in various fields of applications such as electronics, catalysis or engineering where they can be subjected to a certain amount of stress leading to structural instabilities or irreversible damages. In contrast with bulk materials, nanoparticles can sustain extremely high stresses (in the GPa range) and ductility, even in the case of originally brittle materials. This review article focuses on the modeling of the mechanical properties of nanoparticles, with an emphasis on elementary deformation processes. Various simulation methods are described, from classical molecular dynamics calculations, the best suited method when applied to the modeling the mechanics of nanoparticles, to dislocation dynamics based hybrid methodologies. We detail the mechanical behaviour of nanoparticles for a large array of material classes (metals, semi-conductors, ceramics, etc.), as well as their deformation processes. Regular crystalline nanoparticles are addressed, as well as more complex systems such as nanoporous or core-shell particles. In addition to the exhaustive review on the recent works published on the topic, challenges and future trends are proposed, providing solid foundations for forthcoming investigations.

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Section: Non-crystalline Npsmentioning

confidence: 93%

Section: Non-crystalline Npsmentioning

confidence: 98%

Modeling the mechanical properties of nanoparticles: a review

Amodeo¹,

Pizzagalli²

2021

Comptes Rendus. Physique

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“…These results suggest that when molecule type separation is not observed in such systems, self-assembly through physical interactions does not control the molecular structure, although it should be noted that in these cases the structures evolve in situ. For example, covalent bonding between fPAHs and cPAHs may explain why soot particles do not form janus particles [76,77]. These results are also of interest in developing janus colloidal systems where interesting flow dynamics and self-assembly are predicted [78,79].…”

Section: Particles Containing Cpahs and Fpahsmentioning

confidence: 88%

Self-assembly of curved aromatic molecules in nanoparticles

Bowal

Martin

Kraft

2021

Carbon

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“…From a practical point of view, it is difficult to study the indentation process and surface deformation mechanisms of the nanoscale contact area between indenter and substrate materials experimentally. To overcome this challenge, molecular dynamics (MD) simulations have emerged as a powerful tool to simulate nanoindentation in various materials, such as metals, carbonaceous materials, and polymeric materials (Peng et al, 2019;Pascazio et al, 2020;Luu et al, 2021). In the field of coal research, Meng et al (2020), Meng et al (2021) carried out MD simulations of coal matrix nanoindentation, which have significantly promoted the understanding of the nanoscale mechanical properties and failure mechanisms of coal.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of the Nanoindentation of Coal Vitrinite

2022

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Coal deformation is closely correlated with the distribution of organic maceral groups, however, molecular dynamics (MD) simulations of vitrinite nanoindentation have rarely been conducted. In this study, the vitrinite substrate for indentation was constructed utilizing polymer consistent force field (PCFF), and a spherical ghost indenter was used for loading. The results showed that: 1) In the indentation process, some of the vitrinite atoms overcame the energy barrier to move, with the most important deformation mechanism including the sliding, bending, and reorientation of vitrinite molecular chains, leading to the formation of a shearing transformation zone (STZ), which was also found to contain structural defects and stacking of aromatic structures. 2) The distribution of atomic displacements in the vitrinite substrate could be subdivided into distinct regions, with slippage at the region boundaries producing shear bands. 3) The surface morphology and mechanical properties obtained from the nanoindentation simulation were similar to experimental results from the literature, indicating that MD simulations are a powerful tool for studying coal nanoindentation. The results from this study increase the current scientific understanding of the mechanical properties of vitrinite by providing a new perspective that elucidates the nanoscale structural evolution occurring during the indentation process.

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Exploring the internal structure of soot particles using nanoindentation: A reactive molecular dynamics study

Cited by 27 publications

References 57 publications

Modeling the mechanical properties of nanoparticles: a review

Modeling the mechanical properties of nanoparticles: a review

Self-assembly of curved aromatic molecules in nanoparticles

Molecular Dynamics Simulation of the Nanoindentation of Coal Vitrinite

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