Multiparticle collision dynamics (MPC), a particle-based mesoscale simulation technique for complex fluid, is widely employed in nonequilibrium simulations of soft matter systems. To maintain a defined thermodynamic state, thermalization of the fluid is often required for certain MPC variants. We investigate the influence of three thermostats on the nonequilibrium properties of a MPC fluid under shear or in Poiseuille flow. In all cases, the local velocities are scaled by a factor, which is either determined via a local simple scaling approach (LSS), a Monte Carlo-like procedure (MCS), or by the Maxwell-Boltzmann distribution of kinetic energy (MBS). We find that the various scaling schemes leave the flow profile unchanged and maintain the local temperature well. The fluid viscosities extracted from the various simulations are in close agreement. Moreover, the numerically determined viscosities are in remarkably good agreement with the respective theoretically predicted values. At equilibrium, the calculation of the dynamic structure factor reveals that the MBS method closely resembles an isothermal ensemble, whereas the MCS procedure exhibits signatures of an adiabatic system at larger collision-time steps. Since the velocity distribution of the LSS approach is non-Gaussian, we recommend to apply the MBS thermostat, which has been shown to produce the correct velocity distribution even under nonequilibrium conditions.

Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be close to the critical value for the extended-collapsed transition of a single flexible polyelectrolyte chain, and decreases with increasing valency of the counterions. The potential of mean force along the center of mass reaction coordinate between two similarly charged rod-like polyelectrolytes is shown to develop an attractive well for large linear charge densities. In the attractive regime, the angular distribution of the condensed counterions is no longer isotropic.

Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural properties of various phases and the transition between these phases are studied by tracking the values of asphericity, radius of gyration, fraction of condensed counterions, number of non-bonded neighbours, and Coulomb interaction energies. From our simulations, we find strong evidence for a first-order phase transition from extended to collapsed phase consistent with earlier theoretical predictions. We also identify a continuous phase transition associated with the condensation of counterions and estimate the critical exponents associated with the transition. Finally, we argue that previous suggestions of existence of an independent intermediate phase between extended and collapsed phases is only a finite size effect.

Keywords:Material models High strain rate Thermo-viscoplasticity Material softening a b s t r a c t Poly-Carbonate (PC) and Poly-Methyl-Methacrylate (PMMA) are lightweight and mechanically tough transparent glassy polymers. Their mechanical behavior at low to moderate strain rates has been well characterized; however, that at high strain rates needs additional work. We propose two modifications to existing pressure-dependent viscoplastic constitutive equations that enable one to simulate better mechanical deformations of PC and PMMA at high strain rates. First, the elastic moduli are taken to depend upon the current temperature and the current effective strain rate. Second, two internal variables are introduced to better characterize the strain softening of the material at high strain rates. A technique to find values of newly introduced material parameters is described. We compute the local temperature rise due to energy dissipated during plastic deformations. The true axial stress vs. the true axial strain curves in uniaxial compression from numerical simulations of the test configurations at high strain rates using the proposed constitutive equations are found to agree well with the experimental results available in the literature.

Hydrodynamic fluctuations in simple fluids under shear flow are demonstrated to be spatially correlated, in contrast to the fluctuations at equilibrium, using mesoscopic hydrodynamic simulations. The simulation results for the equal-time hydrodynamic correlations in a multiparticle collision dynamics (MPC) fluid in shear flow are compared with the explicit expressions obtained from fluctuating hydrodynamics calculations. For large wave vectors k, the nonequilibrium contributions to transverse and longitudinal velocity correlations decay as k −4 for wave vectors along the flow direction and as k −2 for the off-flow directions. For small wave vectors, a crossover to a slower decay occurs, indicating long-range correlations in real space. The coupling between the transverse velocity components, which vanishes at equilibrium, also exhibits a k −2 dependence on the wave vector. In addition, we observe a quadratic dependency on the shear rate of the nonequilibrium contribution to pressure.