28 research outputs found
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Soft matter physics of the ground beneath our feet
The soft part of the Earth's surface – the ground beneath our feet – constitutes the basis for life and natural resources, yet a general physical understanding of the ground is still lacking. In this critical time of climate change, cross-pollination of scientific approaches is urgently needed to better understand the behavior of our planet's surface. The major topics in current research in this area cross different disciplines, spanning geosciences, and various aspects of engineering, material sciences, physics, chemistry, and biology. Among these, soft matter physics has emerged as a fundamental nexus connecting and underpinning many research questions. This perspective article is a multi-voice effort to bring together different views and approaches, questions and insights, from researchers that work in this emerging area, the soft matter physics of the ground beneath our feet. In particular, we identify four major challenges concerned with the dynamics in and of the ground: (I) modeling from the grain scale, (II) near-criticality, (III) bridging scales, and (IV) life. For each challenge, we present a selection of topics by individual authors, providing specific context, recent advances, and open questions. Through this, we seek to provide an overview of the opportunities for the broad Soft Matter community to contribute to the fundamental understanding of the physics of the ground, strive towards a common language, and encourage new collaborations across the broad spectrum of scientists interested in the matter of the Earth's surface
Anisotropic diffusion of water molecules in hydroxyapatite nanopores
Funded by EPSRC Grant EP/K000128/1
Considering Soil Potassium Pools with Dissimilar Plant Availability
Soil potassium (K) has traditionally been portrayed as residing in four functional pools: solution K, exchangeable K, interlayer (sometimes referred to as “fixed” or “nonexchangeable”) K, and structural K in primary minerals. However, this four-pool model and associated terminology have created confusion in understanding the dynamics of K supply to plants and the fate of K returned to the soil in fertilizers, residues, or waste products. This chapter presents an alternative framework to depict soil K pools. The framework distinguishes between micas and feldspars as K-bearing primary minerals, based on the presence of K in interlayer positions or three-dimensional framework structures, respectively; identifies a pool of K in neoformed secondary minerals that can include fertilizer reaction products; and replaces the “exchangeable” K pool with a pool defined as “surface-adsorbed” K, identifying where the K is located and the mechanism by which it is held rather than identification based on particular soil testing procedures. In this chapter, we discuss these K pools and their behavior in relation to plant K acquisition and soil K dynamics
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Molecular dynamics simulations of anion exclusion in clay interlayer Nanopores
The aqueous chemistry of water films confined between clay mineral surfaces remains an important unknown in predictions of radioelement migration from radioactive waste repositories. This issue is particularly important in the case of long-lived anionic radioisotopes (129I‑, +TcO4‑,36Cl‑) which interact with clay minerals primarily by anion exclusion. For example, models of ion migration in clayey media do not agree as to whether anions are completely or partially excluded from clay interlayer nanopores. In the present study, this key issue was addressed for Cl‑ using MD simulations for a range of nanopore widths (6 to 15 Å) overlapping the range of average pore widths that exists in engineered clay barriers. The MD simulation results were compared with the predictions of a thermodynamic model (Donnan Equilibrium model) and two pore-scale models based on the Poisson-Boltzmann equation under the assumption that interlayer water behaves as bulk liquid water. The simulations confirmed that anion exclusion from clay interlayers is greater than predicted by the pore-scale models, particularly at the smallest pore size examined. This greater anion exclusion stems from Cl‑ being more weakly solvated in nano-confined water than it is in bulk liquid water. Anion exclusion predictions based on the Poisson-Boltzmann equation were consistent with the MD simulation results, however, if the predictions included an ion closest approach distance to the clay mineral surface on the order of 2.0 - 0.8 Å. These findings suggest that clay interlayers approach a state of complete anion exclusion (hence, ideal semi-permeable membrane properties) at a pore width of 4.2 - 1.5 Å
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Water Adsorption on Mica Surfaces with Hydrophilicity Tuned by Counterion Types (Na, K, and Cs) and Structural Fluorination
The stability of adsorbed water films on mineral surfaces has far-reaching implications in the Earth, environmental, and materials sciences. Here, we use the basal plane of phlogopite mica, an atomically smooth surface of a natural mineral, to investigate water film structure and stability as a function of two features that modulate surface hydrophilicity: the type of adsorbed counterions (Na, K, and Cs) and the substitution of structural OH groups by F atoms. We use molecular dynamics simulations combined with in situ high-resolution X-ray reflectivity to examine surface hydration over a range of water loadings, from the adsorption of isolated water molecules to the formation of clusters and films. We identify four regimes characterized by distinct adsorption energetics and different sensitivities to cation type and mineral fluorination: from 0 to 0.5 monolayer film thickness, the hydration of adsorbed ions; from 0.5 to 1 monolayer, the hydration of uncharged regions of the siloxane surface; from 1 to 1.5 monolayer, the attachment of isolated water molecules on the surface of the first monolayer; and for >1.5 monolayer, the formation of an incipient electrical double layer at the mineral-water interface