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The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…
We study electrical properties of Taxol-stabilised microtubule (MT) ensembles in a droplet of water. We demonstrate that the MT droplets act as electrical switches. Also, a stimulation of a MT droplet with a positive fast impulse causes…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
It is well known that energy dissipation and finite size can deeply affect the dynamics of granular matter, often making usual hydrodynamic approaches problematic. Here we report on the experi-mental investigation of a small model system,…
The problem of metastability for a stochastic dynamics with a parallel updating rule is addressed in the Freidlin--Wentzel regime, namely, finite volume, small magnetic field, and small temperature. The model is characterized by the…
Hydrophobic solutes significantly alters water hydrogen bond network. The local alteration of solvation struc-tures get reflected in the vibrational spectroscopic signal. Although it is possible to detect this microscopicfeatures by modern…
We show that a fluid under strong spatially periodic confinement displays a glass transition within mode-coupling theory (MCT) at a much lower density than the corresponding bulk system. We use fluctuating hydrodynamics, with confinement…
We study the dynamical rheology of spring networks with a percolation model constructed by bond dilution in a two-dimensional triangular lattice. Hydrodynamic interactions are implemented by a Stokesian viscous coupling between the network…
Living and engineered systems rely on the stable coexistence of two interspersed liquid phases. Yet surface tension drives their complete separation. Here we show that stable droplets of uniform and tuneable size can be produced through…
Topological mechanical metamaterials have enabled new ways to control stress and deformation propagation. Exemplified by Maxwell lattices, they have been studied extensively using a linearized formalism. Herein, we study a two-dimensional…
Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small- and wide-angle x-ray…
We used modified Arrhenius approximations to analyze the known temperature dependences (TDs) of water microstructure parameters and its dynamic characteristics. The analysis of activation energies showed a significant difference in the…
Soft-mode turbulence (SMT) is the spatiotemporal chaos observed in homeotropically aligned nematic liquid crystals, where non-thermal fluctuations are induced by nonlinear coupling between the Nambu-Goldstone and convective modes. The net…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
A statistical mechanical distance constraint model (DCM) is presented that explicitly accounts for network rigidity among constraints present within a system. Constraints are characterized by local microscopic free energy functions.…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
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…