Related papers: Molecular structural order and anomalies in liquid…
We study the dynamics of orientational phase ordering in fluid membranes. Through numerical simulation we find an unusually slow coarsening of topological texture, which is limited by subdiffusive propagation of membrane curvature. The…
We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…
We have studied the diffusion inside the silica network of sodium atoms initially located outside the surfaces of an amorphous silica film. We have focused our attention on structural and dynamical quantities, and we have found that the…
Using molecular dynamics simulation with an angle-dependent Lennard-Jones potential, we study orientational glass with quadrupolar symmetry in mixtures of elliptic particles and circular impurities in two dimensions. With a mild aspect…
We investigate a prominent vibrational feature in amorphous silica, the so-called boson peak, by means of molecular dynamics computer simulations. The dynamic structure factor S(q,nu) in the liquid, as well as in the glass state, scales…
Smectic materials represent a unique state between fluids and solids, characterized by orientational and partial positional order, making them notoriously difficult to model, particularly in confining geometries. We propose a complex order…
It is known that there are thermodynamic states for which the Gaussian-core (GC) fluid displays anomalous properties such as expansion upon isobaric cooling (density anomaly) and increased single-particle mobility upon isothermal…
Understanding the high-temperature properties of materials with (anti-)fluorite structures is crucial for their application in nuclear reactors. In this study, we employ machine learning molecular dynamics (MLMD) simulations to investigate…
Despite great efforts over the past 50 years, the simulation of water still presents significant challenges and open questions. At room temperature and pressure, the collective molecular interactions and dynamics of water molecules may form…
Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…
We consider binary liquid mixtures near their critical consolute points and exposed to geometrically flat but chemically structured substrates. The chemical contrast between the various substrate structures amounts to opposite local…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
Ferroelectrics show a phase transition to a paraelectric phase at a well-defined transition temperature. Introducing disorder makes this transition diffuse, and the system becomes a relaxor. Since the degree of (dis-)order is usually…
In polydisperse systems, describing the structure and any structural order parameter (SOP) is not trivial as it varies with the number of species we use to describe the system, M . Depending on the degree of polydispersity, there is an…
We investigate the equation of state, diffusion coefficient, and structural order of a family of spherically-symmetric potentials consisting of a hard core and a linear repulsive ramp. This generic potential has two characteristic length…
I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model. I performed…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…
We study diffusion of particles in large-scale simulations of one-dimensional stochastic sandpiles, in both the restricted and unrestricted versions. The results indicate that the diffusion constant scales in the same manner as the activity…
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…