Related papers: Molecular Dynamics Study of Orientational Cooperat…
Dielectric spectroscopy of CaCu3Ti4O12 was performed spanning broad ranges of temperature (10-300K) and frequency (0.5Hz-2MHz). We attribute the permittivity step-fall to the evolution of Kirkwood-Fr\"oehlich dipole-correlations; reducing…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to $\sim 4\cdot 10^6$ molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to $\sim…
We report the combined results of molecular dynamics simulations and theoretical calculations concerning various dynamical arrest transitions in a model system representing a dipolar fluid, namely, N (softcore) rigid spheres interacting…
The properties of model solutions consisting of a solute --- single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal…
The diffusivity of tagged particles is demonstrated to be heterogeneous on time scales comparable to or less than the structural relaxation time %taking place at the interparticle distance in a highly supercooled liquid via 3D molecular…
Supercooled water exhibits a breakdown of the Stokes-Einstein relation between the diffusion constant $D$ and the alpha relaxation time $\tau_{\alpha}$. For water simulated with the TIP5P and ST2 potentials, we find that the temperature of…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
The solvation of Al and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate aluminum ion formed a stable complex in the finite temperature cluster simulation of…
We use a recently proposed method [Berthier L.; Biroli G.; Bouchaud J.P.; Cipelletti L.; El Masri D.; L'Hote D.; Ladieu F.; Pierno M. Science 2005, 310, 1797.] to obtain an approximation to the 4-point dynamic correlation function from…
The agitation produced in a fluid by a suspension of micro-swimmers in the low Reynolds number limit is studied. In this limit, swimmers are modeled as force dipoles all with equal strength. The agitation is characterized by the active…
We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of…
Using an activation mechanism reproducing facilitation, a dynamic phase transition triggered by a few active molecules was recently found in a supercooled model liquid. Prompted by this finding we investigate the presence of a similar…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…
In temperature range from 0 C to 100 C, abnormality of ambient water properties, at normal pressure, are mainly defined by the physic of hydrogen bonds in supramolecular structures (SMS). Application of Arrhenius approximations and…
Water is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result from the hydrogen-bonds fluctuations, as evidenced by…
We discuss the emergence and growth of the cooperativity accompanying vitrification based on the density fluctuation dynamics for fragile glass-forming liquids. (i) The relaxation of density fluctuations proceeds by the particle (density)…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Recently, an analytical expression for the system size dependence and direction-dependence of self-diffusion coefficients for neat liquids due to hydrodynamic interactions has been derived for molecular dynamics (MD) simulations using…
Glass formers exhibit a viscoelastic behavior: at the laboratory timescale, they behave like (glassy) solids at low temperatures, and like liquids at high temperatures. Based on this observation, elastic models relate the long time…