Related papers: Slow Dynamics in Ion-Conducting Sodium Silicate Me…
The dynamics of a polydisperse model glassformer are investigated by augmenting molecular dynamics (MD) simulation with swap Monte Carlo (SMC). Three variants of the SMC algorithm are analyzed with regard to convergence and performance. We…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…
The emergence of glassy dynamics and the glass transition in dense disordered systems is still not fully understood theoretically. Mode-coupling theory (MCT) has shown to be effective in describing some of the non-trivial features of glass…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
The existence of conduction channels in lithium silicate (Li_2O)(SiO_2) is investigated. Regions of the system where many different ions pass by form channels and are thus spatially correlated. For a closer analysis the properties of the…
Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models. The transport of the particles is viewed…
Numerical solutions of the mode-coupling theory (MCT) equations for a hard-sphere fluid confined between two parallel hard walls are elaborated. The governing equations feature multiple parallel relaxation channels which significantly…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
A high order morphing continuum theory (MCT) is introduced to model highly compressible turbulence. The theory is formulated under the rigorous framework of rational continuum mechanics. A set of linear constitutive equations and balance…
Aqueous suspensions of geometrically anisometric (2D) sodium-montmorillonite (Na-Mt) particles display a sol-gel transition at very low solids concentrations. The underlying microstructure of the gel has remained a point of contention since…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
The glassy dynamics in confluent epithelial monolayers is crucial for several biological processes, such as wound healing, embryogenesis, cancer progression, etc. Several experiments have indicated that, unlike particulate systems, the…
Electrolyte solutions play an important role in energy storage devices, whose performance highly relies on the electrokinetic processes at sub-micron scales.\ Although fluctuations and stochastic features become more critical at small…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…
We present simulation results addressing the dynamics of a colloidal system with attractive interactions close to gelation. Our interaction also has a soft, long range repulsive barrier which suppresses liquid-gas type phase separation at…
The behavior of saturated aqueous sodium chloride solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations have indicated that the irreversible nucleation process…
Mode-coupling theory for uniformly sheared underdamped systems with an isothermal condition is presented. As a result of the isothermal condition, it is shown that the shear stress exhibits significant relaxation at the alpha-relaxation…
Mode-coupling theory (MCT) predicts arrest of colloids in terms of their volume fraction, and the range and depth of the interparticle attraction. We discuss how effective values of these parameters evolve under cluster aggregation. We…