Coarse-grained molecular dynamics simulations of clay compression

Bandera, Sara; O’Sullivan, Catherine; Tangney, Paul; Angioletti‐Uberti, Stefano

doi:10.1016/j.compgeo.2021.104333

Cited by 37 publications

(21 citation statements)

References 58 publications

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“…The smectite F–F PMFs are observed to be repulsive in the general trend, and therefore a purely repulsive version of the Gay–Berne potential (referred to as GB-Repulsion in the following discussion) is used in fitting the results, i.e., eq is replaced by U ′ prefix= 4 ε 0.25em [ ( σ h 12 + σ ) 12 ] 0.25em η 12 χ 12 whereas all the rest of the model remain the same. GB repulsion has been used to study the aggregation behavior of mesoscale Kaolinite particles with parameters based on DLVO theory. , …”

Section: Resultsmentioning

confidence: 99%

“…GB potential has the benefit of computational efficiency and widespread prior usage. , As a first approximation, though not ideal in the case of smectite, it can very well capture the interactions between primary particles of illite (in terms of positions and depths of the potential wells). It also has the potential to be improved and modified to cope with various situations.…”

Section: Resultsmentioning

confidence: 99%

“…whereas all the rest of the model remain the same. GB repulsion has been used to study the aggregation behavior of mesoscale Kaolinite particles 57 with parameters based on DLVO theory. 58,59 The parameters fitted with results from simulations with illite open and closed systems yield similar size of the particles (the fitted in-plane diameter is ∼6 Å more than the nominal diameter assumed value).…”

Section: Ion Distributionmentioning

confidence: 99%

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Potential of Mean Force for Face–Face Interactions between Pairs of 2:1 Clay Mineral Platelets

2022

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Bottom-up modeling of clay behavior from the molecular scale requires a detailed understanding of the free energy between pairs of clay platelets. We investigate the potential of mean force (PMF) for hydrated clays in face-to-face interactions with free energy perturbation (FEP) methods through molecular dynamics simulations using simple overlap sampling (SOS). We show that PMF results for open systems with one finite in-plane dimension are affected by migration of counterions from within the interlayer space compared with fully confined closed system conditions. We compare PMFs for two common 2:1 clay sheet minerals Illite (IMt-1) and Na-smectite. The PMFs for the open illite systems exhibit a strong attractive energy well at a basal layer separation, d = 11 Å and interlayer water content, w IL = ∼0.4% while the attractive minimum for the closed system occurs at d = 12 Å, w IL = 3.5%. In contrast, net repulsion occurs between pairs of Na-smectite platelets for both open and closed systems (for d < 15−16 Å). The free energy is closely related to the distribution of counterions; while K + ions are bound closely to the surfaces of the illite platelets, Na + ions are more spatially disperse. This PMF results contradict prior findings for Na-smectite and prompted further comparisons with other published results. We find that most of the published results do not represent accurately the free energy for face−face interactions between pairs of clay platelets that are effectively infinite (with width/thickness O[10 4 ]). The PMF results presented in this paper form a reliable basis for mesoscale, coarse-grained modeling of illite and smectite particle assemblies. We show that the Gay−Berne potential provides a reasonable first-order model for upscaling, while the solvation potential proposed by Masoumi enables a more accurate representation of the computed PMFs.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Ion Distributionmentioning

confidence: 99%

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Potential of Mean Force for Face–Face Interactions between Pairs of 2:1 Clay Mineral Platelets

2022

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“…36,[39][40][41][42] These studies mostly focus on the isotropic and anisotropic compression behavior 35,36,39,41,42 and on the self-aggregation of mineral layer suspensions in water. 40 It is worth noting that almost all existing studies base their elementary potential (i.e., the inter-layer interaction) on the DDL framework, such as the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory, 43 which is the consequence of the competition between ER and VdWA. As aforementioned, however, DDL is valid only at relatively large inter-layer spacings, such as those in colloidal suspensions, and is not valid at the inter-layer spacings of interest for geological conditions.…”

Section: Introductionmentioning

confidence: 99%

“…In Discrete Element Methods (DEM), the clay layers are commonly modeled as simple rigid geometries, such as disks, platelets, or rigid ellipsoids for the sake of simplicity and computational cost. 34,43,47,48 However, clay minerals exhibit very high aspect ratios: a layer is typically a nanometer thick and up to hundreds of nanometers long. Such high aspect ratios raise the question of the flexibility of the layer, which seems critical since highly bent microstructures are often observed.…”

Section: Introductionmentioning

confidence: 99%

A meso-scale model of clay matrix: the role of hydration transitions in geomechanical behavior

et al. 2022

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Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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To understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.

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Coarse-grained molecular dynamics simulations of clay compression

Cited by 37 publications

References 58 publications

Potential of Mean Force for Face–Face Interactions between Pairs of 2:1 Clay Mineral Platelets

Potential of Mean Force for Face–Face Interactions between Pairs of 2:1 Clay Mineral Platelets

A meso-scale model of clay matrix: the role of hydration transitions in geomechanical behavior

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

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