Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions

Zhu, Hejian; Whittle, Andrew J.; Pellenq, Roland J.‐M.; Ioannidou, Katerina

doi:10.1080/00268976.2019.1660817

Cited by 6 publications

(4 citation statements)

References 34 publications

(37 reference statements)

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“…[6][7][8][9][10][11][12][13][14] and also by the authors of this paper [15]. Investigations on the mesostructure of assemblies of primary particles mainly relied on coarse-grained MD (CGMD) simulations with coarse-grained force field fitted from interparticle forces calculations [16,17] (on the aggregation of smectite and imogolite nanoparticles, respectively).…”

Section: Introductionmentioning

confidence: 99%

Mesoscale Simulation of the Compression and Small-Strain Elastic Shear Behavior of Illite Nanoparticle Assemblies

Zhu,

Whittle,

Pellenq

2024

Preprint

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The mechanical properties of clay minerals are largely dependent upon the chemical compositions and the mesoscale fabrics of the constituent particles. This paper describes results of a series of mesoscale molecular dynamics simulations of the hydrostatic compression and shear strain behavior for initially randomly-oriented assemblies of 10 3 Illite primary particles. The particles are simulated as rigid-body ellipsoids that interact through the single-site, Gay-Berne potential function. This corresponds to a coarse-grained model based on prior atomistic scale computation of the potential of mean force for water-mediated interactions between pairs of particles through free energy perturbation method. We investigate the mesoscale fabrics of the NPT-equilibrated assemblies for confining pressures ranging from 1.0 – 125 atm, including path dependence associated with unloading and reloading. We analyze and quantify the geometric arrangement including particle orientation, specific surface area, properties of particle stacks/aggregates, and inter-stack pair correlation functions. The compression of each particle assembly is associated with large irrecoverable changes in void ratio, while unloading and reloading involves much smaller, largely recoverable volu-metric strains. The results are qualitatively similar to macroscopic compression 1 behavior reported in laboratory tests. We simulate the uniaxial and shear behavior at each of the equilibrated pressure states through a series of strain-controlled steps, allowing full relaxation of the virial stresses computed at each step. The simulations investigate directional and path dependence of the shear behavior for strain deviations up to 0.2%. The results show the onset on non-linear stiffness properties at strain levels ∼0.01%, and hysteretic behavior upon unloading and reloading. Small strain stiffness properties of the particle assemblies are qualitatively in good agreement with quasi-static, elastic stiffness properties reported for Illitic clays.

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Section: Introductionmentioning

confidence: 99%

Mesoscale Simulation of the Compression and Small-Strain Elastic Shear Behavior of Illite Nanoparticle Assemblies

Zhu,

Whittle,

Pellenq

2024

Preprint

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“…The challenge is to retain within the CG model the atomistic features that are thought to be responsible for the macroscopic observables, in our case, the agglomeration mechanism. The idea of coarse-graining clay minerals has been discussed in several studies, − and different algorithms have been attempted. For example, Zu et al .…”

Section: Introductionmentioning

confidence: 99%

“…The idea of coarse-graining clay minerals has been discussed in several studies, − and different algorithms have been attempted. For example, Zu et al . conducted mesoscale simulations using models based on PMF interactions to investigate the aggregation of imogolite nanotubes by mapping them onto a series of spherical subparticles.…”

Section: Introductionmentioning

confidence: 99%

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Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions

Le,

Finney,

Zen

et al. 2023

J. Chem. Theory Comput.

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The aggregation of clay particles is an everyday phenomenon of scientific and industrial relevance. However, it is a complex multiscale process that depends delicately on the nature of the particle−particle and particle−solvent interactions. Toward understanding how to control such phenomena, a multiscale computational approach is developed, building from molecular simulations conducted at atomic resolution to calculate the potential of mean force (PMF) profiles in both pure and saline water environments. We document how it is possible to use such a model to develop a fundamental understanding concerning the mechanism of particle aggregation. For example, using molecular dynamics simulations conducted at the mesoscale in implicit solvents, it is possible to quantify the size and shape of clay aggregates as a function of system conditions. The approach is used to emphasize the role of salt concentration, which directly affects the potentials of the mean forces between kaolinite particles. While particle agglomeration in pure water yields large aggregates, the presence of sodium chloride in the aqueous brine leads instead to a large number of small aggregates. These results are consistent with macroscopic experimental observations, suggesting that the simulation protocol developed could be relevant for preventing pore blocking in heterogeneous porous matrixes.

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The dispersion of carbon nanotubes in composite materials studied by computer simulation of Small Angle Scattering

Garrido-Regife¹,

Rivero-Antúnez²,

Morales‐Flórez³

2023

Physica B: Condensed Matter

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Mesoscale simulation of aggregation of imogolite nanotubes from potential of mean force interactions

Cited by 6 publications

References 34 publications

Mesoscale Simulation of the Compression and Small-Strain Elastic Shear Behavior of Illite Nanoparticle Assemblies

Mesoscale Simulation of the Compression and Small-Strain Elastic Shear Behavior of Illite Nanoparticle Assemblies

Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions

The dispersion of carbon nanotubes in composite materials studied by computer simulation of Small Angle Scattering

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