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Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
The temperature dependence of the dynamics of water inside microporous activated carbon fibers (ACF) is investigated by means of incoherent elastic and quasi- elastic neutron scattering techniques. The aim is to evaluate the effect of…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
It has been demonstrated recently that supercooled liquids sharing simple structural features (e.g. pair distribution functions) may exhibit strikingly distinct dynamical behavior. Here we show that a more subtle structural feature…
The existence of heterogeneity in the dynamics of supercooled liquids is believed to be one of the hallmarks of the glass transition. Intense research has been carried out in the past to understand the origin of this heterogeneity in…
A theoretical model for stratified epithelium is presented. The viscoelastic properties of the tissue is assumed to be dependent on the spatial distribution of proliferative and differentiated cells. Based on this assumption, a hydrodynamic…
Using molecular dynamics simulations we investigate the thermodynamic of particles interacting with a continuous and a discrete versions of a core-softened (CS) intermolecular potential composed by a repulsive shoulder. Dynamic and…
We perform molecular dynamics simulations to understand the translational and rotational diffusion of Janus nanoparticles at the interface between two immiscible fluids. Considering spherical particles with different affinity to fluid…
We introduce non-trivial contributions to diffusion constant in generic many-body systems arising from quadratic fluctuations of ballistically propagating, i.e. convective, modes. Our result is obtained by expanding the current operator in…
Diffusion barriers for a cluster of three water molecules on Pd(111) have been estimated from ab-initio Density Functional Theory. A model for the diffusion of the trimer based in rotations yields a simple explanation of why the cluster can…
We propose thermodynamically consistent models for viscoelastic fluids with a stress diffusion term. In particular, we derive variants of compressible/incompressible Maxwell/Oldroyd-B models with a stress diffusion term in the evolution…
Using molecular dynamics simulations we investigate the finite-size dependence of the dynamical properties of a diatomic supercooled liquid. The simplicity of the molecule permits us to access the microsecond time scale. We find that the…
Aqueous solution of tetrabutylammonium bromide is studied by quasi-elastic neutron scattering, to give information on the dynamic modes involving the ions present. Using a careful combination of two techniques, time-of-flight (TOF) and…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
Using analytical calculations and computer simulations we consider both the lateral diffusion of a membrane protein and the fluctuation spectrum of the membrane in which the protein is embedded. The membrane protein interacts with the…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
We determine the phase diagram of liquid supercooled water by extensive computer simulations using the TIP5P-E model [J. Chem. Phys. {\bf 120}, 6085 (2004)]. We find that the transformation of water into a low density liquid in the…
The induced diffusion of tracers in a bacterial suspension is studied theoretically and experimentally at low bacterial concentrations. Considering the swimmer-tracer hydrodynamic interactions at low-Reynolds number and using a kinetic…
We study diffusion processes of local fluctuations of heat, energy, momentum, and mass in three paradigmatic one-dimensional systems. For each system, diffusion processes of four physical quantities are simulated and the cross correlations…