Related papers: Collective diffusion coefficient of proteins with …
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…
Excluded-volume effects can play an important role in determining transport properties in diffusion of particles. Here, the diffusion of finite-sized hard-core interacting particles in two or three dimensions is considered systematically…
Within the framework of the local-equilibrium approach, the equilibrium and nonequilibrium properties relevant to the hydrodynamics of the perfect hard-sphere crystal are obtained with molecular dynamics simulations using the Helfand…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Recently we have shown experimental evidence for a fragile-to-strong dynamic crossover (FSC) phenomenon in hydration water around a globular protein (lysozyme) at ambient pressure. In this letter we show that when applying pressure to the…
The self-diffusion coefficient of crystalline solids as a function of density and temperature may derive from thermodynamics concepts and an earlier elastic thermodynamic point defect model [P. Varotsos and K. Alexopoulos, Phys. Rev. B 15,…
The problem of accretion of small particles by a sphere embedded in a mean flow is studied in the case where the particles undergo inelastic collisions with the solid object. The collision efficiency, which gives the flux of particles…
Softer means stickier for solid adhesives, because material compliance facilitates close contact between non-conformal surfaces. Recent discoveries have revealed that soft materials can exhibit a rich array of new physics arising from…
When an ensemble of particles interact hydrodynamically, they generically display large-scale transient structures such as swirls in sedimenting particles [1], or colloidal strings in sheared suspensions [2]. Understanding these…
We investigate the hydrodynamic effects on the dynamics of critical concentration fluctuations in multicomponent fluid membranes. Two geometrical cases are considered; (i) confined membrane case and (ii) supported membrane case. We…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
We report the results of experimental studies of the short time-long wavelength behavior of collective particle displacements in quasi-one-dimensional and quasi-two-dimensional colloid suspensions. Our results are represented by the…
In this work we examine thermodynamics of fluid with "molecules" represented by two fused hard spheres, decorated by the attractive square-well sites. Interactions between these sites are of short-range and cause association between the…
This Ph.D. thesis reports on progress in rigorously establishing hydrodynamic principles from the microscopic Hamiltonian dynamics of quantum many-body systems in a general, non-model-specific manner. Using the C*-algebra framework of…
In this work we investigate the dynamical properties of a mixture of mutually interacting spherical molecules of different masses and sizes. From an analysis of the microscopic laws governing the motion of the molecules we derive a set of…
We compute the first order correction of the effective viscosity for a suspension containing solid particles with arbitrary shapes. We rewrite the computation as an homogenization problem for the Stokes equations in a perforated domain.…
We consider a suspension of active rigid particles (swimmers) in a steady Stokes flow, where particles are distributed according to a stationary ergodic random process, and we study its homogenization in the macroscopic limit. A key point…
We review the recent advances on exact results for dynamical correlation functions at large scales and related transport coefficients in interacting integrable models. We discuss Drude weights, conductivity and diffusion constants, as well…
Behavior of the mixture of particles and dimers moving with different jump rates at reconstructed surfaces is described. Collective diffusion coefficient is calculated by the variational approach. Anisotropy of the collective particle…