Searcharxiv⌕ Search

arXiv subjects

Ryoichi Yamamoto

Publications and source records attributed to Ryoichi Yamamoto.

At least 55 records · Page 3Linked to original sources

Dynamical heterogeneity in a highly supercooled liquid: Consistent calculations of correlation length, intensity, and lifetime

We have investigated dynamical heterogeneity in a highly supercooled liquid using molecular-dynamics simulations in three dimensions. Dynamical heterogeneity can be characterized by three quantities: correlation length $ξ_4$, intensity $χ_4$, and lifetime $τ_{\text{hetero}}$. We evaluated all three quantities consistently from a single order parameter. In a previous study (H. Mizuno and R. Yamamoto, Phys. Rev. E {\bf 82}, 030501(R) (2010)), we examined the lifetime $τ_{\text{hetero}}(t)$ in two time intervals $t=τ_α$ and $τ_{\text{ngp}}$, where $τ_α$ is the $α$-relaxation time and $τ_{\text{ngp}}$ is the time at which the non-Gaussian parameter of the Van Hove self-correlation function is maximized. In the present study, in addition to the lifetime $τ_{\text{hetero}}(t)$, we evaluated the correlation length $ξ_4(t)$ and the intensity $χ_4(t)$ from the same order parameter used for the lifetime $τ_{\text{hetero}}(t)$. We found that as the temperature decreases, the lifetime $τ_{\text{hetero}}(t)$ grows dramatically, whereas the correlation length $ξ_4(t)$ and the intensity $χ_4(t)$ increase slowly compared to $τ_{\text{hetero}}(t)$ or plateaus. Furthermore, we investigated the lifetime $τ_{\text{hetero}}(t)$ in more detail. We examined the time-interval dependence of the lifetime $τ_{\text{hetero}}(t)$ and found that as the time interval $t$ increases, $τ_{\text{hetero}}(t)$ monotonically becomes longer and plateaus at the relaxation time of the two-point density correlation function. At the large time intervals for which $τ_{\text{hetero}}(t)$ plateaus, the heterogeneous dynamics migrate in space with a diffusion mechanism, such as the particle density.

cond-mat.soft↗

Reentrant transition in the shear viscosity of dilute rigid rod dispersions

The intrinsic viscosity of a dilute dispersion of rigid rods is studied using a recently developed direct numerical simulation (DNS) method for particle dispersions. A reentrant transition from shear-thinning to the 2nd Newtonian regime is successfully reproduced in the present DNS results around a Peclet number ${\rm Pe}=150$, which is in good agreement with our theoretical prediction of ${\rm Pe}=143$, at which the dynamical crossover from Brownian to non-Brownian behavior takes place in the rotational motion of the rotating rod. The viscosity undershoot is observed in our simulations before reaching the 2nd Newtonian regime. The physical mechanisms behind these behaviors are analyzed in detail.

cond-mat.soft↗

Multiscale Simulations for Polymeric Flow

Multiscale simulation methods have been developed based on the local stress sampling strategy and applied to three flow problems with different difficulty levels: (a) general flow problems of simple fluids, (b) parallel (one-dimensional) flow problems of polymeric liquids, and (c) general (two- or three-dimensional) flow problems of polymeric liquids. In our multiscale methods, the local stress of each fluid element is calculated directly by performing microscopic or mesoscopic simulations according to the local flow quantities instead of using any constitutive relations. For simple fluids (a), such as the Lenard-Jones liquid, a multiscale method combining MD and CFD simulations is developed based on the local equilibrium assumption without memories of the flow history. (b), the multiscale method is extended to take into account the memory effects that arise in hydrodynamic stress due to the slow relaxation of polymer-chain conformations. The memory of polymer dynamics on each fluid element is thus resolved by performing MD simulations in which cells are fixed at the mesh nodes of the CFD simulations.For general (two- or three-dimensional) flow problems of polymeric liquids (c), it is necessary to trace the history of microscopic information such as polymer-chain conformation, which carries the memories of past flow history, along the streamline of each fluid element. A Lagrangian-based CFD is thus implemented to correctly advect the polymer-chain conformation consistently with the flow. On each fluid element, coarse-grained polymer simulations are carried out to consider the dynamics of entangled polymer chains that show extremely slow relaxation compared to microscopic time scales.

cond-mat.soft↗

Implementation of Lees-Edwards periodic boundary conditions for direct numerical simulations of particle dispersions under shear flow

A general methodology is presented to perform direct numerical simulations of particle dispersions in a shear flow with Lees-Edwards periodic boundary conditions. The Navier-Stokes equation is solved in oblique coordinates to resolve the incompatibility of the fluid motions with the sheared geometry, and the force coupling between colloidal particles and the host fluid is imposed by using a smoothed profile method. The validity of the method is carefully examined by comparing the present numerical results with experimental viscosity data for particle dispersions in a wide range of volume fractions and shear rates including nonlinear shear-thinning regimes.

cond-mat.soft↗

Lifetime of dynamical heterogeneity in a highly supercooled liquid

We numerically examine dynamical heterogeneity in a highly supercooled three-dimensional liquid via molecular-dynamics simulations. To define the local dynamics, we consider two time intervals, $τ_α$ and $τ_{\text{ngp}}$. $τ_α$ is the $α$ relaxation time, and $τ_{\text{ngp}}$ is the time at which non-Gaussian parameter of the van Hove self-correlation function is maximized. We determine the lifetimes of the heterogeneous dynamics in these two different time intervals, $τ_{\text{hetero}}(τ_α)$ and $τ_{\text{hetero}}(τ_{\text{ngp}})$, by calculating the time correlation function of the particle dynamics, i.e., the four-point correlation function. We find that the difference between $τ_{\text{hetero}}(τ_α)$ and $τ_{\text{hetero}}(τ_{\text{ngp}})$ increases with decreasing temperature. At low temperatures, $τ_{\text{hetero}}(τ_α)$ is considerably larger than $τ_α$, while $τ_{\text{hetero}}(τ_{\text{ngp}})$ remains comparable to $τ_α$. Thus, the lifetime of the heterogeneous dynamics depends strongly on the time interval.

cond-mat.soft↗

Tumbling motion of a single chain in shear flow: a crossover from Brownian to non-Brownian behavior

We present numerical results for the dynamics of a single chain in steady shear flow. The chain is represented by a bead-spring model, and the smoothed profile method is used to accurately account for the effects of thermal fluctuations and hydrodynamic interactions acting on beads due to host fluids. It is observed that the chain undergoes tumbling motions and that its dimensionless frequency F depends only on the Peclet number Pe with a power law. The exponent of Pe clearly changes from 2/3 to 1 around the critical Peclet number, indicating that the crossover reflects the competition of thermal fluctuation and shear flow. The presented numerical results agree well with our theoretical analysis based on Jeffery's work.

cond-mat.soft↗

Direct numerical simulations for non-Newtonian rheology of concentrated particle dispersions

The non-Newtonian behavior of a monodisperse concentrated dispersion of spherical particles was investigated using a direct numerical simulation method, that takes into account hydrodynamic interactions and thermal fluctuations accurately. Simulations were performed under steady shear flow with periodic boundary conditions in the three directions. The apparent shear viscosity of the dispersions was calculated at volume fractions ranging from 0.31 to 0.56. Shear-thinning behavior was clearly observed at high volume fractions. The low- and high-limiting viscosities were then estimated from the apparent viscosity by fitting these data into a semi-empirical formula. Furthermore, the short-time motions were examined for Brownian particles fluctuating in concentrated dispersions, for which the fluid inertia plays an important role. The mean square displacement was monitored in the vorticity direction at several different Peclet numbers and volume fractions so that the particle diffusion coefficient is determined from the long-time behavior of the mean square displacement. Finally, the relationship between the non-Newtonian viscosity of the dispersions and the structural relaxation of the dispersed Brownian particles is examined.

cond-mat.soft↗

Multiscale modeling and simulation for polymer melt flows between parallel plates

The flow behaviors of polymer melt composed of short chains with ten beads between parallel plates are simulated by using a hybrid method of molecular dynamics and computational fluid dynamics. Three problems are solved: creep motion under a constant shear stress and its recovery motion after removing the stress, pressure-driven flows, and the flows in rapidly oscillating plates. In the creep/recovery problem, the delayed elastic deformation in the creep motion and evident elastic behavior in the recovery motion are demonstrated. The velocity profiles of the melt in pressure-driven flows are quite different from those of Newtonian fluid due to shear thinning. Velocity gradients of the melt become steeper near the plates and flatter at the middle between the plates as the pressure gradient increases and the temperature decreases. In the rapidly oscillating plates, the viscous boundary layer of the melt is much thinner than that of Newtonian fluid due to the shear thinning of the melt. Three different rheological regimes, i.e., the viscous fluid, visco-elastic liquid, and visco-elastic solid regimes, form over the oscillating plate according to the local Deborah numbers. The melt behaves as a viscous fluid in a region for $ωτ^R\lesssim 1$, and the crossover between the liquid-like and solid-like regime takes place around $ωτ^α\simeq 1$ (where $ω$ is the angular frequency of the plate and $τ^R$ and $τ^α$ are Rouse and $α$ relaxation time, respectively).

cond-mat.soft↗

Rheology of a supercooled polymer melt near an oscillating plate: an application of multiscale modeling

The behavior of a supercooled polymer melt composed of short chains with ten beads near an oscillating plate are simulated by using a hybrid simulation of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, the macroscopic dynamics are solved by using CFD, but, instead of using any constitutive equations, a local stress is calculated by using a non-equilibrium MD simulation associated at each lattice node in the CFD calculation. It is seen that the local rheology of the melt varies considerably in a thin viscous diffusion layer that arises near an oscillating plate. It is also found that the local rheology of the melt is divided into the three different regimes, i.e., the viscous fluid, viscoelastic liquid, and viscoelastic solid regimes, according to the local Deborah number $De$, which is defined with the Rouse or $α$ relaxation time, $τ_R$ or $τ_α$, and the angular frequency of the plate $ω$ as $De^R$=$ωτ_R$ or $De^α$=$ωτ_α$. The melt behaves as a viscous fluid when $De^R\lesssim 1$, and the crossover between the liquid-like and solid-like regime takes place around $De^α\simeq 1$.

cond-mat.soft↗

Short-time motion of Brownian particles in a shear flow

The short-time motion of Brownian particles in an incompressible Newtonian fluid under shear, in which the fluid inertia becomes important, was investigated by direct numerical simulation of particulate flows. Three-dimensional simulations were performed, wherein external forces were introduced to approximately form Couette flows throughout the entire system with periodic boundary conditions. In order to examine the validity of the method, the mean square displacement of a single spherical particle in a simple shear flow was calculated, and these results were compared with a hydrodynamic analytical solution that includes the effects of the fluid inertia. Finally, the dynamical behavior of a monodisperse dispersion composed of repulsive spherical particles was examined on short time scales, and the shear-induced diffusion coefficients were measured for several volume fractions up to 0.50.

cond-mat.soft↗

Velocity autocorrelation function of fluctuating particles in incompressible fluids. Toward direct numerical simulation of particle dispersions

Motions of fluctuating Brownian particles in an incompressible viscous fluid have been studied by coupled simulations of Brownian particles and host fluid. We calculated the velocity autocorrelation functions of Brownian particles and compared them with the theoretical results. Extensive discussions have been made on the time scales for which our numerical model is valid.

cond-mat.soft↗

Simulating (electro)hydrodynamic effects in colloidal dispersions: smoothed profile method

Previously, we have proposed a direct simulation scheme for colloidal dispersions in a Newtonian solvent [Phys.Rev.E 71,036707 (2005)]. An improved formulation called the ``Smoothed Profile (SP) method'' is presented here in which simultaneous time-marching is used for the host fluid and colloids. The SP method is a direct numerical simulation of particulate flows and provides a coupling scheme between the continuum fluid dynamics and rigid-body dynamics through utilization of a smoothed profile for the colloidal particles. Moreover, the improved formulation includes an extension to incorporate multi-component fluids, allowing systems such as charged colloids in electrolyte solutions to be studied. The dynamics of the colloidal dispersions are solved with the same computational cost as required for solving non-particulate flows. Numerical results which assess the hydrodynamic interactions of colloidal dispersions are presented to validate the SP method. The SP method is not restricted to particular constitutive models of the host fluids and can hence be applied to colloidal dispersions in complex fluids.

cond-mat.soft↗

A Model for Hybrid Simulations of Molecular Dynamics and CFD

We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a small MD cell which generates a "local stress" according to a "local flow field" given from CFD instead of using any constitutive functions at CFD level. We carried out the hybrid simulations for some elemental flow problems of simple Lennard-Jones liquids and compared the results with those obtained by usual CFDs with a Newtonian constitutive relation in order to examine the validity of our hybrid simulation method. It is demonstrated that our hybrid simulations successfully reproduced the correct flow behavior obtained from usual CFDs as far as the mesh size $Δx$ and the time-step $Δt$ of CFD are not too large comparing to the system size $l_{\rm MD}$ and the sampling duration $t_{\rm MD}$ of MD simulations performed at each time step of CFDs. Otherwise, simulations are affected by large fluctuations due to poor statistical averages taken in the MD part. Properties of the fluctuations are analyzed in detail.

cond-mat.soft↗

Direct Numerical Simulations of Electrophoresis of Charged Colloids

We propose a numerical method to simulate electrohydrodynamic phenomena in charged colloidal dispersions. This method enables us to compute the time evolutions of colloidal particles, ions, and host fluids simultaneously by solving Newton, advection-diffusion, and Navier--Stokes equations so that the electrohydrodynamic couplings can be fully taken into account. The electrophoretic mobilities of charged spherical particles are calculated in several situations. The comparisons with approximation theories show quantitative agreements for dilute dispersions without any empirical parameters, however, our simulation predicts notable deviations in the case of dense dispersions.

cond-mat.soft↗

Molecular Dynamics Simulation of Heat-Conducting Near-Critical Fluids

Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity exhibits critical singularity in agreement with the mode-coupling theory in two dimensions. We also calculate distributions of the momentum and heat fluxes at fixed density. They indicate that liquid-like (entropy-poor) clusters move toward the warmer boundary and gas-like (entropy-rich) regions move toward the cooler boundary in a temperature gradient. This counterflow results in critical enhancement of the thermal conductivity.

cond-mat.stat-mech↗

Efficient simulations of charged colloidal dispersions: A density functional approach

A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for modeling dispersions of many colloidal particles exhibiting many-body electrostatic interactions. The validity of the method was examined for simple colloid geometries, and the efficiency was demonstrated by calculating stable structures of two-dimensional dispersions, which resulted in the formation of colloidal crystals.

cond-mat.soft↗

Supercooled Liquids Under Shear: Theory and Simulation

We analyze the behavior of supercooled fluids under shear both theoretically and numerically. Theoretically, we generalize the mode-coupling theory of supercooled fluids to systems under stationary shear flow. Our starting point is the set of generalized fluctuating hydrodynamic equations with a convection term. A nonlinear integro-differential equation for the intermediate scattering function is constructed. This theory is applied to a two-dimensional colloidal suspension. The shear rate dependence of the intermediate scattering function and the shear viscosity is analyzed. We have also performed extensive numerical simulations of a two-dimensional binary liquid with soft-core interactions near, but above, the glass transition temperature. Both theoretical and numerical results show: (i) A drastic reduction of the structural relaxation time and the shear viscosity due to shear. Both the structural relaxation time and the viscosity decrease as $\dotγ^{-ν}$ with an exponent $ν\leq 1$, where $\dotγ$ is the shear rate. (ii) Almost isotropic dynamics regardless of the strength of the anisotropic shear flow.

cond-mat.soft↗

Entanglements in Quiescent and Sheared Polymer Melts

We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the non-bonded beads (those excluding the adjacent ones in the same chain). The interaction energy of each bead with the non-bonded beads is averaged over a time interval $τ$ much longer than microscopic times but shorter than the onset time of tube constraints $τ_{\rm e}$. Entanglements can then be detected as hot spots consisting of several beads with relatively large values of the time-averaged interaction energy. We next apply a shear flow with rate much faster than the entangle motion. With increasing strain the chains take zigzag shapes and a half of the hot spots become bent. The chains are first stretched as a network but, as the bends approach the chain ends, disentanglements subsequently occur, leading to stress overshoot observed experimentally.

cond-mat.soft↗