Related papers: Topological Control on Silicates Dissolution Kinet…
The kinetics of dissolution of an amorphous solid is studied using a simple model of a glass that captures with reasonable accuracy the dynamic heterogeneities associated with the relaxation of an amorphous material at low temperatures. The…
Predicting the dissolution rates of silicate glasses in aqueous conditions is a complex task as the underlying mechanism(s) remain poorly understood and the dissolution kinetics can depend on a large number of intrinsic and extrinsic…
A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
Liquids in systems with spherically symmetric interactions are not thermodynamically stable when the range of the attraction is reduced sufficiently. However, these metastable liquids have lifetimes long enough that they are readily…
Weathering of silicate rocks at a planetary surface can draw down CO$_2$ from the atmosphere for eventual burial and long-term storage in the planetary interior. This process is thought to provide an essential negative feedback to the…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
The breakup dynamics of viscous liquid bridges on solid surfaces is studied experimentally. It is found that the dynamics bears similarities to the breakup of free liquid bridges in the viscous regime. Nevertheless, the dynamics is…
We use large-scale simulations to investigate the dynamic fracture of silica and sodium-silicate glasses under uniaxial tension. The stress-strain curves demonstrate that silica glass is brittle whereas the glasses rich in Na show…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Water solid interfacial reactions are critical to understanding corrosion. More specifically, it is notoriously difficult to determine how water and solid interact beyond the initial chemisorption to induce the surface dissolution. Here, we…
Mineral dissolution in porous media coupled with single- or multi-phase flows is pervasive in natural and engineering systems including carbon capture and sequestration (CCS) and acid stimulation in reservoir engineering. Dissolution of…
Smectic liquid crystals are charcterized by layers that have a preferred uniform spacing and vanishing curvature in their ground state. Dislocations in the smectics play an important role in phase nucleation, layer reorientation, and…
Topological defects play an important role in physics of elastic media and liquid crystals. Their kinematics is determined by constraints of topological origin. An example is the glide motion of dislocations which has been extensively…
The dynamic slowdown in glass-forming liquids remains a central topic in condensed matter science. Here, we report a theoretical investigation of the microscopic origin of the slowdown in amorphous silica, a prototypical strong glass former…
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nano-ductility arises from the…
We study the dissolution of a solid by continuous injection of reactive ``acid'' particles at a single point, with the reactive particles undergoing biased diffusion in the dissolved region. When acid encounters the substrate material, both…
Mineral dissolution in porous media is classically partitioned into static regimes within the Pe-Da plane, but this framework fails to capture the dissolution behavior of structurally complex rocks. Using three-dimensional micro-continuum…