The universal asymptotic amplitude ratio between the gyration radius and the hydrodynamic radius of self-avoiding walks is estimated by high-resolution Monte Carlo simulations. By studying chains of ...length of up to N=2^{25}≈34×10^{6} monomers, we find that the ratio takes the value R_{G}/R_{H}=1.5803940(45), which is several orders of magnitude more accurate than the previous state of the art. This is facilitated by a sampling scheme which is quite general and which allows for the efficient estimation of averages of a large class of observables. The competing corrections to scaling for the hydrodynamic radius are clearly discernible. We also find improved estimates for other universal properties that measure the chain dimension. In particular, a method of analysis which eliminates the leading correction to scaling results in a highly accurate estimate for the Flory exponent of ν=0.58759700(40).
We discuss dissipative particle dynamics as a thermostat to molecular dynamics, and highlight some of its virtues: (i) universal applicability irrespective of the interatomic potential; (ii) correct ...and unscreened reproduction of hydrodynamic correlations; (iii) stabilization of the numerical integration of the equations of motion; and (iv) the avoidance of a profile bias in boundary-driven nonequilibrium simulations of shear flow. Numerical results on a repulsive Lennard-Jones fluid illustrate our arguments.
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields and alternating fields are ...considered. A mesoscopic simulation method is implemented to account in full for hydrodynamic and electrostatic interactions. The response of the system can be characterized by two quantities: the mobility and the polarizability. Due to the interplay of the electrostatic attraction and hydrodynamic drag, the response of the microions close to the colloid surface is different from that of the microions far away from the colloid. Both the mobility and polarizability exhibit a dependency on the frequency of the external fields, which can be attributed to the concentration polarization, the mobility of the microions, and the inertia of microions. The effects of the colloidal charge, the salt concentration, and the frequency of the external fields are investigated systematically.
We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening ...parameter, we map the data for systems with different particle charges and sizes, including numerical simulation data with full electrostatics and hydrodynamics and experimental data for latex dispersions, on a single master curve. We observe two different volume fraction-dependent regimes for the electrophoretic mobility that can be explained in terms of the static properties of the ionic double layer.
We investigate the dynamics of the collapse of a single copolymer chain, when the solvent quality is suddenly quenched from good to poor. We employ Brownian dynamics simulations of a bead−spring ...chain model and incorporate fluctuating hydrodynamic interactions via the Rotne−Prager−Yamakawa tensor. Various copolymer architectures are studied within the framework of a two-letter HP model, where monomers of type H (hydrophobic) attract each other, while all interactions involving P (polar or hydrophilic) monomers are purely repulsive. The hydrodynamic interactions are found to assist the collapse. Furthermore, the chain sequence has a strong influence on the kinetics and on the compactness and energy of the final state. The dynamics is typically characterized by initial rapid cluster formation, followed by coalescence and final rearrangement to form the compact globule. The coalescence stage takes most of the collapse time, and its duration is particularly sensitive to the details of the architecture. Long blocks of type P are identified as the main bottlenecks to find the globular state rapidly.
We consider the dissipative coupling between a stochastic Lattice Boltzmann (LB) fluid and a particle-based Molecular Dynamics (MD) system, as it was first introduced by Ahlrichs and Dünweg (1999). ...The fluid velocity at the position of a particle is determined by interpolation, such that a Stokes friction force gives rise to an exchange of momentum between the particle and the surrounding fluid nodes. For efficiency reasons, the LB time step is chosen as a multiple of the MD time step, such that the MD system is updated more frequently than the LB fluid. In this situation, there are different ways to implement the coupling: Either the fluid velocity at the surrounding nodes is only updated every LB time step, or it is updated every MD step. It is demonstrated that the latter choice, which enforces momentum conservation on a significantly shorter time scale, is clearly superior in terms of temperature stability and accuracy, and nevertheless only marginally slower in terms of execution speed. The second variant is therefore the recommended implementation.
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