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The electrostatic interactions in dissipative particle dynamics (DPD) simulations are calculated using the standard Ewald [Ann. Phys. 64, 253 (1921)] sum method. Charge distributions on DPD particles are included to prevent artificial ionic pair formation. This proposal is an alternative method to that introduced recently by Groot [J. Chem. Phys. 118, 11265(More)
We uncover the basis for the validity of the Tsallis statistics at the onset of chaos in logistic maps. The dynamics within the critical attractor is found to consist of an infinite family of Mori's q -phase transitions of rapidly decreasing strength, each associated with a discontinuity in Feigenbaum's trajectory scaling function sigma. The value of q at(More)
A one-sided phase-field model is proposed to study the dynamics of unstable interfaces of Hele-Shaw flows in the high viscosity contrast regime. The corresponding macroscopic equations are obtained by means of an asymptotic expansion from the phase-field model. Numerical integrations of the phase-field model in a rectangular Hele-Shaw cell reproduce finger(More)
We undertake the investigation of sheared polymer chains grafted onto flat surfaces to model liposomes covered with polyethylene glycol brushes as a case study for the mechanisms of efficient drug delivery in biologically relevant situations, for example, as carriers for topical treatments of illnesses in the human vasculature. For these applications,(More)
The interfacial tension between organic solvents and water at different temperatures is predicted using coarse-grained, mesoscopic Dissipative Particle Dynamics (DPD) simulations. The temperature effect of the DPD repulsive interaction parameters, aij, for the different components is calculated from the dependence of the Flory-Huggins χ parameter on(More)
Interfaces involving coexisting phases in condensed matter are essential in many phenomena: wetting, nucleation, morphology, phase separation kinetics, membranes, phase coexistence in nanomaterials, etc. The majority of analytical theories available use concepts derived from mean field artifacts which do not describe adequately these systems. Satisfactory(More)
1. The DPD forces The dissipative particle dynamics (DPD) algorithm [S1] is in essence the same as that of traditional, microscopic molecular dynamics: Newton's second law of motion is solved for the total force acting on each particle using finite time steps to calculate the momenta and positions of each particle at each time step. The main distinction(More)
We study and predict the interfacial tension, solubility parameters, and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for simulating the pressure dependence of the interfacial tension for binary mixtures, at different temperatures, using(More)