Surface evolution of aluminosilicate glass fibers during dissolution: Influence of pH, solid-to-solution ratio and organic treatment.

Materials made of synthetic vitreous mineral fibers, such as stone wool, are widely used in construction, in functional composites and as thermal and acoustic insulation. Chemical stability is an important parameter in assessing long term durability of the products. Stability is determined by fiber resistivity to dissolution, where the controlling parameters are solid surface area to solution volume ratio (S/V), pH and composition of the fibers and organic compounds used as binders.

Thermodynamic and Kinetic Parameters for Calcite Nucleation on Peptoid and Model Scaffolds: A Step toward Nacre Mimicry.

The production of novel composite materials, assembled using biomimetic polymers known as peptoids (N-substituted glycines) to nucleate CaCO, can open new pathways for advanced material design. However, a better understanding of the heterogeneous CaCO nucleation process is a necessary first step. We determined the thermodynamic and kinetic parameters for calcite nucleation on self-assembled monolayers (SAMs) of nanosheet-forming peptoid polymers and simpler, alkanethiol analogues.

First-Principles Prediction of Surface Wetting.

We have developed a method for predicting the solvation contribution to solid-liquid interfacial tension (IFT) based on density functional theory and the implicit solvent model COSMO-RS. Our method can be used to predict wetting behavior for a solid surface in contact with two liquids. We benchmarked our method against measurements of contact angle from water-in-oil on silica wafers and a range of self-assembled monolayers (SAMs) with different compositions, ranging from oil-wet to water-wet.

Surface Reactivity and Dissolution Properties of Alumina-Silica Glasses and Fibers.

The ability of bulk glass and fibers to react in aqueous solution, with organic polymers and coupling agents, depends on the surface charge, reactivity, and adsorption properties of the glass surface, i.e. the character and density of surface -OH groups, whereas glass and fiber chemical stability and biosolubility depend on the resistance to dissolution.

Mechanistic insight into biopolymer induced iron oxide mineralization through quantification of molecular bonding.

Microbial production of iron (oxyhydr)oxides on polysaccharide rich biopolymers occurs on such a vast scale that it impacts the global iron cycle and has been responsible for major biogeochemical events. Yet the physiochemical controls these biopolymers exert on iron (oxyhydr)oxide formation are poorly understood. Here we used dynamic force spectroscopy to directly probe binding between complex, model and natural microbial polysaccharides and common iron (oxyhydr)oxides.

Evolutionary dynamics of culturally transmitted, fertility-reducing traits.

Human populations in many countries have undergone a phase of demographic transition, characterized by a major reduction in fertility at a time of increased resource availability. A key stylized fact is that the reduction in fertility is preceded by a reduction in mortality and a consequent increase in population density. Various theories have been proposed to account for the demographic transition process, including maladaptation, increased parental investment in fewer offspring, and cultural evolution.

Wetting Properties of the CO-Water-Calcite System via Molecular Simulations: Shape and Size Effects.

Assessment of the risks and environmental impacts of carbon geosequestration requires knowledge about the wetting behavior of mineral surfaces in the presence of CO and the pore fluids. In this context, the interfacial tension (IFT) between CO and the aqueous fluid and the contact angle, θ, with the pore mineral surfaces are the two key parameters that control the capillary pressure in the pores of the candidate host rock. Knowledge of these two parameters and their dependence on the local conditions of pressure, temperature, and salinity is essential for the correct prediction of structural and residual trapping.

Dissolution of Stone Wool Fibers with Phenol-urea-formaldehyde Binder in a Synthetic Lung Fluid.

Mineral wool products, composed of stone wool fibers and organic binder, are used in many construction applications. Among all their beneficial properties, the most important requirement is safety for human health, such as when fibers are inhaled. For determining long-term toxicity, biosolubility and biopersistence studies and are essential.

Achieving arsenic concentrations of <1 μg/L by Fe(0) electrolysis: The exceptional performance of magnetite.

Consumption of drinking water containing arsenic at concentrations even below the World Health Organization provisional limit of 10 μg/L can still lead to unacceptable health risks. Consequently, the drinking water sector in the Netherlands has recently agreed to target 1 μg/L of arsenic in treated water. Unfortunately, in many poor, arsenic-affected countries, the costs and complexity of current methods that can achieve <1 μg/L are prohibitive, which highlights the need for innovative methods that can remove arsenic to <1 μg/L without costly support infrastructure and complicated supply chains.

Numerical simulations of NMR relaxation in chalk using local Robin boundary conditions.

The interpretation of nuclear magnetic resonance (NMR) data is of interest in a number of fields. In Ögren (2014) local boundary conditions for random walk simulations of NMR relaxation in digital domains were presented. Here, we have applied those boundary conditions to large, three-dimensional (3D) porous media samples.

Unstable, Super Critical CO-Water Displacement in Fine Grained Porous Media under Geologic Carbon Sequestration Conditions.

In this study we investigated fluid displacement water with supercritical (sc) CO in chalk under conditions close to those used for geologic CO sequestration (GCS), to answer two main questions: How much volume is available for scCO injection? And what is the main mechanism of displacement over a range of temperatures? Characterization of immiscible scCO displacement, at the pore scale in the complex microstructure in chalk reservoirs, offers a pathway to better understand the macroscopic processes at the continuum scale. Fluid behavior was simulated by solving the Navier-Stokes equations, using finite-volume methods within a pore network. The pore network was extracted from a high resolution 3D image of chalk, obtained using X-ray nanotomography.

Patterns of entropy production in dissolving natural porous media with flowing fluid.

The tendency for irreversible processes to generate entropy is the ultimate driving force for structure evolution in nature. In engineering, entropy production is often used as an indicator for loss of usable energy. In this study, we show that the analysis of entropy production patterns can provide insight into the diverse observations from experiments that investigate porous medium dissolution in imposed flow field.

Specific Ion Effects on the Interaction of Hydrophobic and Hydrophilic Self-Assembled Monolayers.

Interactions between mineral surfaces and organic molecules are fundamental to life processes. The presence of cations in natural environments can change the behavior of organic compounds and thus alter the mineral-organic interfaces. We investigated the influence of Na, Mg, Ca, Sr, and Ba on the interaction between two models, self-assembled monolayers, that were tailored to have hydrophobic -CH or hydrophilic -COO(H) terminations.

Publisher Correction: Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral - Organic Interfaces.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

Adsorption of organic ligands on low surface charge clay minerals: the composition in the aqueous interface region.

An understanding of the mechanisms that control the adsorption of organic molecules on clay minerals is of interest in several branches of science and industry. Oil production using low salinity injection fluids can increase yields by as much as 40% over standard injection with seawater or formation water. The mechanism responsible for the low salinity response is still debated, but one hypothesis is a change in pore surface wettability.

Composition in the Interface between Clay Mineral Surfaces and Divalent Cation Electrolytes.

The interfacial free energy of a solid, which determines its adsorption properties, depends on interactions between the surface and the fluid. A change in surface composition can completely change the behavior of the solid. Decades of work have explored adsorption and its effects at solid-fluid interfaces from the macroscopic perspective and using molecular modeling, so the concept of the electric double layer (EDL) is well established in the community.

The mechanisms of crystal growth inhibition by organic and inorganic inhibitors.

Understanding mineral growth mechanism is a key to understanding biomineralisation, fossilisation and diagenesis. The presence of trace compounds affect the growth and dissolution rates and the form of the crystals produced. Organisms use ions and organic molecules to control the growth of hard parts by inhibition and enhancement.

Retraction of the dissolution front in natural porous media.

The dissolution of porous materials in a flow field controls the fluid pathways through rocks and soils and shapes the morphology of landscapes. Identifying the dissolution front, the interface between the reactive and the unreactive volumes in a dissolving medium, is a prerequisite for describing dissolution-induced structure emergence and transformation. Despite its fundamental importance, the report on the dynamics of a dissolution front in an evolving natural microstructure is scarce.

The effect of solvation and temperature on the adsorption of small organic molecules on calcite.

We performed density functional theory calculations to investigate the effect of solvation and temperature on the adsorption of small organic molecules on calcite. The Conductor like Screening Model for Real Solvents (COSMO-RS) solvation model was used to describe a multicomponent mixture consisting of both hydrophobic and hydrophilic phases. The results demonstrate that the combination of solvation and temperature significantly influences adsorption, with the effect of temperature dominating over the effect of solvation.

Prebiotic RNA polymerisation: energetics of nucleotide adsorption and polymerisation on clay mineral surfaces.

We measured the binding energy and bonding parameters between model nucleotide functional groups and model clay mineral surfaces in solutions of acidic pH. We demonstrate that basal surfaces of clay minerals interact most strongly with nucleobases and show that the adsorption of the phosphate group to clay edges could facilitate polymerisation. Our results suggest that Al- and Fe-rich edge sites behave similarly in nucleotide polymerisation through change of the phosphodiester bond strength.

Organic-Silica Interactions in Saline: Elucidating the Structural Influence of Calcium in Low-Salinity Enhanced Oil Recovery.

Enhanced oil recovery using low-salinity solutions to sweep sandstone reservoirs is a widely-practiced strategy. The mechanisms governing this remain unresolved. Here, we elucidate the role of Ca by combining chemical force microscopy (CFM) and molecular dynamics (MD) simulations.

Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral - Organic Interfaces.

The structure and the strength of organic compound adsorption on mineral surfaces are of interest for a number of industrial and environmental applications, oil recovery, CO storage and contamination remediation. Biomineralised calcite plays an essential role in the function of many organisms that control crystal growth with organic macromolecules. Carbonate rocks, composed almost exclusively of calcite, host drinking water aquifers and oil reservoirs.

Controlling biomineralisation with cations.

The production of polymers for controlling calcite growth is a well-known approach in biomineralising organisms. Numerous studies have shown that polymers significantly influenced the growth rate and morphology of CaCO but little is known about how the polymers are actually controlled by the organisms. Here we show that cations control the effect of polysaccharides and that these processes have been in place for at least 60 million years.

Dissolved CO Increases Breakthrough Porosity in Natural Porous Materials.

When reactive fluids flow through a dissolving porous medium, conductive channels form, leading to fluid breakthrough. This phenomenon is caused by the reactive infiltration instability and is important in geologic carbon storage where the dissolution of CO in flowing water increases fluid acidity. Using numerical simulations with high resolution digital models of North Sea chalk, we show that the breakthrough porosity is an important indicator of dissolution pattern.