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Polymeric membranes, including Polysulfone (PSf) membranes, are routinely used for water treatment. It is known for quite some time that water permeability of above membranes can be improved if one incorporates carbon nanotubes…
A multifield asymptotic homogenization technique for periodic thermo-diffusive elastic materials is provided in the present study. Field equations for the first-order equivalent medium are derived and overall constitutive tensors are…
We consider a three dimensional system consisting of a large number of small spherical particles, distributed in a range of sizes and heights (with uniform distribution in the horizontal direction). Particles move vertically at a…
One of the principal mechanisms by which surfaces and interfaces affect microbial life is by perturbing the hydrodynamic flows generated by swimming. By summing a recursive series of image systems we derive a numerically tractable…
We present a generalized theory of microphase separation for charged-neutral diblock copolymer melt. Stability limit of the disordered phase for salt-free melt has been calculated using Random Phase Approximation (RPA) and self-consistent…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
We consider the micellization of block copolymers in solution, employing self consistent field theory with an additional constraint that permits the examination of intermediate structures. From the information for an isolated micelle…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
In recent experiments, small, thick-walled vesicles with a narrow size distribution were formed from copolymers where the degree of polymerisation of the hydrophobic block, N_B, was significantly greater than that of the hydrophilic block,…
We performed a series of molecular dynamics simulations on monodisperse polymer melts to investigate the formation of shear banding. Under high shear rates, shear banding occurs, which is accompanied with the entanglement heterogeneity…
In a previous article [E.M. Blokhuis, K.I. Skau, and J.B. Avalos, J. Chem. Phys. 119, 3483 (2003)], a self-consistent field formalism was derived for weakly adsorbing polymers, valid for any chain length. It was shown that the presence of a…
This paper presents a novel mass-conservative mixed multiscale method for solving flow equations in heterogeneous porous media. The media properties (the permeability) contain multiple scales and high contrast. The proposed method solves…
We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``Divide \& Conquer''}-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily…
We develop a theory to describe the reorientation phenomena in the lamellar phase of block copolymer melt under reciprocating shear flow. We show that similar to the steady-shear, the oscillating flow anisotropically suppresses fluctuations…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
We develop a family of expanded mixed Multiscale Finite Element Methods (MsFEMs) and their hybridizations for second-order elliptic equations. This formulation expands the standard mixed Multiscale Finite Element formulation in the sense…
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…
We compare results from a spectral model for non-stationary, inhomogeneous turbulence (Besnard et al., Theor. Comp. Fluid. Dyn., vol. 8, pp 1-35, 1996) with Direct Numerical Simulation (DNS) data of a shear-free mixing layer (SFML)…