Molecular-level understanding of gibbsite particle aggregation in water

Ho, Tuan A.; Criscenti, Louise

doi:10.1016/j.jcis.2021.05.016

Cited by 26 publications

(40 citation statements)

References 29 publications

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“…The effect of temperature on the PMF profile yields a minimal impact. This observation is in agreement with the observations of Ho and Criscenti [14]. Finally, it is important that the US MD simulations are long enough to sample properly the phase space.…”

Section: B Simulation Protocolsupporting

confidence: 91%

“…1.5nm, see Figure 2. The solvent plays an important role in determining this corrugation [14,54,59]. In our study, we found that when two particles approach one another, their hydration films tend to migrate closer together and merge into a single layer at short distances.…”

Section: C the Role Of The Hydration Filmmentioning

confidence: 65%

“…It is worth noting that in our calculations for the face-to-face orientations, the PMF profiles are limited to a minimum distance of approximately 5 Å. This is due to the fact that the free energy barrier is very high at closer distances [14], preventing effective sampling of phase space [13] even though the locations of the local minima and maxima can still be identified (see section S6 and Figure S7 of the SI).…”

Section: A Orientation Dependence Of Potential Of Mean Force Profilesmentioning

confidence: 99%

“…In line with ref. [14], the simulation cell is roughly 60 × 60 × 100 Å3 . A simulation box of this size is sufficiently large to avoid finite size effects, as evidenced by: (i) the density of water, see Figure 3c and Figure S10g-i of the SI; and (ii) the diffusion coefficient of water, see Figure S13 of the SI, in the region between the two kaolinite particles, both of which reach the bulk value.…”

Section: Theory and Computational Detailsmentioning

confidence: 99%

See 3 more Smart Citations

Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions

Zen,

Bui,

et al. 2022

Preprint

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The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex and dynamic interplay of solvent-mediated electrostatic, hydrogen-bonding, and dispersion interactions. With this in mind we have performed an extensive set of classical molecular dynamics simulations (included enhanced sampling simulations) on the interactions between model kaolinite nanoparticles in pure and salty water. Our simulations reveal highly anisotropic behaviour in which the interaction between the nanoparticles varies from attractive to repulsive depending on the relative orientation of the nanoparticles. Detailed analysis reveals that at large separation (>1.5 nm) this interaction is dominated by electrostatic effects whereas at smaller separations the nature of the water hydration structure becomes critical. This study highlights an incredible richness in how clay nanoparticles interact, which should be accounted for in e.g. coarse grained models of clay nanoparticle aggregation.

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Section: B Simulation Protocolsupporting

confidence: 91%

Section: C the Role Of The Hydration Filmmentioning

confidence: 65%

Section: A Orientation Dependence Of Potential Of Mean Force Profilesmentioning

confidence: 99%

Section: Theory and Computational Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions

Zen,

Bui,

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

“…This observation is in agreement with the observations of Ho and Criscenti. 17 Finally, it is important that the US MD simulations are long enough to sample properly the phase space. We performed some preliminary calculations, which indicated that a reasonable level of convergence in the PMF is already achieved when each US MD simulation is 3 ns long or more, see Figure S4 of Supporting Information .…”

Section: Methodsmentioning

confidence: 99%

Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions

Zen

Bui

et al. 2022

J. Phys. Chem. C

View full text Add to dashboard Cite

The aggregation of clay particles in aqueous solution is a ubiquitous everyday process of broad environmental and technological importance. However, it is poorly understood at the all-important atomistic level since it depends on a complex and dynamic interplay of solvent-mediated electrostatic, hydrogen bonding, and dispersion interactions. With this in mind, we have performed an extensive set of classical molecular dynamics simulations (included enhanced sampling simulations) on the interactions between model kaolinite nanoparticles in pure and salty water. Our simulations reveal highly anisotropic behavior, in which the interaction between the nanoparticles varies from attractive to repulsive depending on the relative orientation of the nanoparticles. Detailed analysis reveals that at large separation (>1.5 nm), this interaction is dominated by electrostatic effects, whereas at smaller separations, the nature of the water hydration structure becomes critical. This study highlights an incredible richness in how clay nanoparticles interact, which should be accounted for in, for example, coarse-grained models of clay nanoparticle aggregation.

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Interfacial Engineering of Heterogeneous Reactions for MOF‐on‐MOF Heterostructures

Mao,

Qian

2023

Small

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Metal–organic frameworks (MOFs), as a subclass of porous crystalline materials with unique structures and multifunctional properties, play a pivotal role in various research domains. In recent years, significant attention has been directed toward composite materials based on MOFs, particularly MOF‐on‐MOF heterostructures. Compared to individual MOF materials, MOF‐on‐MOF structures harness the distinctive attributes of two or more different MOFs, enabling synergistic effects and allowing for the tailored design of diverse multilayered architectures to expand their application scope. However, the rational design and facile synthesis of MOF‐on‐MOF composite materials are in principle challenging due to the structural diversity and the intricate interfaces. Hence, this review primarily focuses on elucidating the factors that influence their interfacial growth, with a specific emphasis on the interfacial engineering of heterogeneous reactions, in which MOF‐on‐MOF hybrids can be conveniently obtained by using pre‐fabricated MOF precursors. These factors are categorized as internal and external elements, encompassing inorganic metals, organic ligands, lattice matching, nucleation kinetics, thermodynamics, etc. Meanwhile, these intriguing MOF‐on‐MOF materials offer a wide range of advantages in various application fields, such as adsorption, separation, catalysis, and energy‐related applications. Finally, this review highlights current complexities and challenges while providing a forward‐looking perspective on future research directions.

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Molecular-level understanding of gibbsite particle aggregation in water

Cited by 26 publications

References 29 publications

Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions

Long range ionic and short range hydration effects govern strongly anisotropic clay nanoparticle interactions

Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions

Interfacial Engineering of Heterogeneous Reactions for MOF‐on‐MOF Heterostructures

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