相关论文: Conformational isomerization dynamics in solvent v…

We present molecular dynamics friction calculations for confined hydrocarbon solids with molecular lengths from 20 to 1400 carbon atoms. Two cases are considered: (a) polymer sliding against a hard substrate, and (b) polymer sliding on…

Significant progress was made in recent years in the understanding of the proton spin kinetics in polymer melts. Generally, the proton spin kinetics is determined by intramolecular and intermolecular magnetic dipole-dipole contributions of…

The effect of interfacial slip on steady-state and time-periodic flows of monatomic liquids is investigated using non-equilibrium molecular dynamics simulations. The fluid phase is confined between atomically smooth rigid walls, and the…

We investigate the variation of the driving force for crystallization of a supercooled liquid along isomorphs, curves along which structure and dynamics are invariant. The variation is weak, and can be predicted accurately for the…

The study by Glauber of the time-dependent statistics of the Ising chain is extended to the case where each spin is influenced unequally by its nearest neighbours. The asymmetry of the dynamics implies the failure of the detailed balance…

Critical fluctuations in fluids and fluid mixtures yield a nonanalytic asymptotic Ising-like critical thermodynamic behavior in terms of power laws with universal exponents. In polymer solutions, the amplitudes of these power laws depend on…

We simulate the nonlocal Stokesian hydrodynamics of an elastic filament which is active due a permanent distribution of stresslets along its contour. A bending instability of an initially straight filament spontaneously breaks flow symmetry…

We investigate the influence of interfacial rheology on the motion of a compound particle consisting of a viscous droplet enclosing a translating rigid particle in the Stokes flow regime. The droplet interface is modeled using the…

Large scale molecular dynamics and grand canonical Monte Carlo simulation techniques are used to study the behavior of the interdiffusion of a solvent into an entangled polymer matrix as the state of the polymer changes from a melt to a…

Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average molecular weight, in melts of varying dispersity. At high strain…

We present results of theoretical study and numerical calculation of the dynamics of molecular liquids based on combination of the memory equation formalism and the reference interaction site model - RISM. Memory equations for the site-site…

We investigate the origin of the violation of the Stokes-Einstein (SE) relation in two-dimensional Yukawa liquids. Using comprehensive molecular dynamics simulations, we identify the time scales supporting the violation of the SE relation…

We investigate theoretically the physics of diffusion-limited intramolecular polymer reactions. The present work completes and goes beyond a previous study [Nat. Chem. 4, 268 (2012)] that showed that the distribution of the polymer…

We study the 2D motion of colloidal dimers by single-particle tracking and compare the experimental observations obtained by bright-field microscopy to theoretical predictions for anisotropic diffusion. The comparison is based on the…

The motion of a colloidal probe in a viscoelastic fluid is described by friction or mobility, depending on whether the probe is moving with a velocity or feeling a force. While the Einstein relation describes an inverse relationship valid…

We analyze the creeping flow generated by a spherical particle moving through a viscous fluid with nematic directional order, in which momentum diffusivity is anisotropic and which opposes resistance to bending. Specifically, we provide…

The main causes of energy dissipation in micro- and nano-scale wetting are viscosity and liquid-solid friction localized in the three-phase contact line region. Theoretical models predict the contactline friction coefficient to correlate…

Experimental observations suggest that molecular adsorbates exhibit a larger friction coefficient than atomic species of comparable mass, yet the origin of this increased friction is not well understood. We present a study of the…

We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…

The goal of this PhD thesis was to characterize the properties of friction in nanotubes and from a more general point of view the understanding of the microscopic origin of friction. Indeed, the relative simplicity of the system allows us…