Dynamics of Diblock Copolymers in Dilute Solutions

We consider the dynamics of freely translating and rotating diblock (A-B), Gaussian copolymers, in dilute solutions. Using the multiple scattering technique, we have computed the diffusion and the friction coefficients D_AB and Zeta_AB, and the change Eta_AB in the viscosity of the solution as functions of x = N_A/N and t = l_B/l_A, where N_A, N are the number of segments of the A block and of the whole copolymer, respectively, and l_A, l_B are the Kuhn lengths of the A and B blocks. Specific regimes that maximize the efficiency of separation of copolymers with distinct "t" values, have been identified.Comment: 20 pages Revtex, 7 eps figures, needs epsf.tex and amssymb.sty, submitted to Macromolecule

Crossover phenomena in spin models with medium-range interactions and self-avoiding walks with medium-range jumps

We study crossover phenomena in a model of self-avoiding walks with medium-range jumps, that corresponds to the limit $N\to 0$ of an $N$-vector spin system with medium-range interactions. In particular, we consider the critical crossover limit that interpolates between the Gaussian and the Wilson-Fisher fixed point. The corresponding crossover functions are computed using field-theoretical methods and an appropriate mean-field expansion. The critical crossover limit is accurately studied by numerical Monte Carlo simulations, which are much more efficient for walk models than for spin systems. Monte Carlo data are compared with the field-theoretical predictions concerning the critical crossover functions, finding a good agreement. We also verify the predictions for the scaling behavior of the leading nonuniversal corrections. We determine phenomenological parametrizations that are exact in the critical crossover limit, have the correct scaling behavior for the leading correction, and describe the nonuniversal lscrossover behavior of our data for any finite range.Comment: 43 pages, revte

Multi-Particle Collision Dynamics -- a Particle-Based Mesoscale Simulation Approach to the Hydrodynamics of Complex Fluids

In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD). The method consists of alternating streaming and collision steps in an ensemble of point particles. The multi-particle collisions are performed by grouping particles in collision cells, and mass, momentum, and energy are locally conserved. This simulation technique captures both full hydrodynamic interactions and thermal fluctuations. The first part of the review begins with a description of several widely used MPC algorithms and then discusses important features of the original SRD algorithm and frequently used variations. Two complementary approaches for deriving the hydrodynamic equations and evaluating the transport coefficients are reviewed. It is then shown how MPC algorithms can be generalized to model non-ideal fluids, and binary mixtures with a consolute point. The importance of angular-momentum conservation for systems like phase-separated liquids with different viscosities is discussed. The second part of the review describes a number of recent applications of MPC algorithms to study colloid and polymer dynamics, the behavior of vesicles and cells in hydrodynamic flows, and the dynamics of viscoelastic fluids

Coagulation equations with gelation

Smoluchowski's equation for rapid coagulation is used to describe the kinetics of gelation, in which the coagulation kernel K ij models the bonding mechanism. For different classes of kernels we derive criteria for the occurrence of gelation, and obtain critical exponents in the pre- and postgelation stage in terms of the model parameters; we calculate bounds on the time of gelation t c , and give an exact postgelation solution for the model K ij =( ij ω ) (ω>1/2) and K ij =a i+j ( a >1). For the model K ij = i ω + j ω ( ω <1, without gelation) initial solutions are given. It is argued that the kernel K ij ∼ ij ω with ω≃1−1/d ( d is dimensionality) effectively models the sol-gel transformation in polymerizing systems and approximately accounts for the effects of cross-linking and steric hindrance neglected in the classical theory of Flory and Stockmayer ( Ω =1). For all Ω the exponents, t=Ω +3/2 and σ=Ω −1/2, γ =(3/2− Ω)/(Ω − 1/2) and Β =1, characterize the size distribution, at and slightly below the gel point, under the assumption that scaling is valid.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/45146/1/10955_2005_Article_BF01019497.pd

The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes

A new coarse-grain model for molecular dynamics simulation of lipid membranes is presented. Following a simple and conventional approach, lipid molecules are modeled by spherical sites, each representing a group of several atoms. In contrast to common coarse-grain methods, two original (interdependent) features are here adopted. First, the main electrostatics are modeled explicitly by charges and dipoles, which interact realistically through a relative dielectric constant of unity (). Second, water molecules are represented individually through a new parametrization of the simple Stockmayer potential for polar fluids; each water molecule is therefore described by a single spherical site embedded with a point dipole. The force field is shown to accurately reproduce the main physical properties of single-species phospholipid bilayers comprising dioleoylphosphatidylcholine (DOPC) and dioleoylphosphatidylethanolamine (DOPE) in the liquid crystal phase, as well as distearoylphosphatidylcholine (DSPC) in the liquid crystal and gel phases. Insights are presented into fundamental properties and phenomena that can be difficult or impossible to study with alternative computational or experimental methods. For example, we investigate the internal pressure distribution, dipole potential, lipid diffusion, and spontaneous self-assembly. Simulations lasting up to 1.5 microseconds were conducted for systems of different sizes (128, 512 and 1058 lipids); this also allowed us to identify size-dependent artifacts that are expected to affect membrane simulations in general. Future extensions and applications are discussed, particularly in relation to the methodology's inherent multiscale capabilities