Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water

Shen, Xinyi; Bourg, Ian C.

doi:10.1016/j.jcis.2020.10.029

Cited by 61 publications

(79 citation statements)

References 121 publications

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“…The magnitudes of the polarization-induced pressures and characteristic length scales reported here are similar to those reported in other computational, theoretical, and experimental studies (42,50,(53)(54)(55)(56). Measurements of pressure between two separated muscovite slabs vary, depending on methodology and conditions, with estimates that are higher or lower than what is reported here at ∼2 nm separation.…”

Section: Discussionsupporting

confidence: 88%

Ion-dependent protein–surface interactions from intrinsic solvent response

Prelesnik

Alberstein

Zhang

et al. 2021

Proc. Natl. Acad. Sci. U.S.A.

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The phyllosilicate mineral muscovite mica is widely used as a surface template for the patterning of macromolecules, yet a molecular understanding of its surface chemistry under varying solution conditions, required to predict and control the self-assembly of adsorbed species, is lacking. We utilize all-atom molecular dynamics simulations in conjunction with an electrostatic analysis based in local molecular field theory that affords a clean separation of long-range and short-range electrostatics. Using water polarization response as a measure of the electric fields that arise from patterned, surface-bound ions that direct the adsorption of charged macromolecules, we apply a Landau theory of forces induced by asymmetrically polarized surfaces to compute protein–surface interactions for two muscovite-binding proteins (DHR10-mica6 and C98RhuA). Comparison of the pressure between surface and protein in high-concentration KCl and NaCl aqueous solutions reveals ion-specific differences in far-field protein–surface interactions, neatly capturing the ability of ions to modulate the surface charge of muscovite that in turn selectively attracts one binding face of each protein over all others.

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Section: Discussionsupporting

confidence: 88%

Ion-dependent protein–surface interactions from intrinsic solvent response

Prelesnik

Alberstein

Zhang

et al. 2021

Proc. Natl. Acad. Sci. U.S.A.

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“…The fundamental understanding of the nature of the electrostatic coupling and the role of ion-water structures has implications beyond cement: A wide range of systems, including biological membranes, soils, and energy storage materials ( 11 , 12 , 42 , 54 , 55 ), feature aqueous ionic solutions with both strong Coulombic and confinement effects. While theories such as DLVO work with continuum approaches, we have seen that two discreteness effects interfere with mutual reinforcement: ionic correlation and dielectric destructuring.…”

Section: Discussionmentioning

confidence: 99%

The physics of cement cohesion

et al. 2021

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Cement is the most produced material in the world. A major player in greenhouse gas emissions, it is the main binding agent in concrete, providing a cohesive strength that rapidly increases during setting. Understanding how such cohesion emerges is a major obstacle to advances in cement science and technology. Here, we combine computational statistical mechanics and theory to demonstrate how cement cohesion arises from the organization of interlocked ions and water, progressively confined in nanoslits between charged surfaces of calcium-silicate-hydrates. Because of the water/ions interlocking, dielectric screening is drastically reduced and ionic correlations are proven notably stronger than previously thought, dictating the evolution of nanoscale interactions during cement hydration. By developing a quantitative analytical prediction of cement cohesion based on Coulombic forces, we reconcile a fundamental understanding of cement hydration with the fully atomistic description of the solid cement paste and open new paths for scientific design of construction materials.

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“…1a) indeed features a nonmonotonic dependence on D and the magnitude of the 1 GPa jump in pressure between D = 9 A and D = 8 A is well consistent with our estimated range. This shows that the high stability of the hydration shells can give rise to a competing intermediate-range repulsion [41,42], confirming early AFM measurements on cement hydrates [7] and consistent with gel morphologies obtained in C-S-H coarse-grained simulations and seen in microscopy imaging [43][44][45]. The finite stability of the bulk-like hydrated structures in increasing confinement provides a fundamental mechanism for this non-monotonic dependence of the nanoscale forces on surface separation, fairly robust to presence of salt and other ions.…”

Section: Resultsmentioning

confidence: 97%

The physics of cement cohesion

Goyal,

Palaia,

Ioannidou

et al. 2021

Preprint

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Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water

Cited by 61 publications

References 121 publications

Ion-dependent protein–surface interactions from intrinsic solvent response

Ion-dependent protein–surface interactions from intrinsic solvent response

The physics of cement cohesion

The physics of cement cohesion

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