arXiv subjects

Arash Nikoubashman

Publications and source records attributed to Arash Nikoubashman.

27 records · Page 2Linked to original sources

arXiv2020

Stratification of polymer mixtures in drying droplets: hydrodynamics and diffusion

We study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the effects of hydrodynamic interactions (HI) on this process by comparing hybrid simulations accounting for HI between polymers through the multiparticle collision dynamics technique with free-draining Langevin dynamics simulations neglecting the same. We find that the dried supraparticle morphologies are homogeneous when HI are included but are stratified in core--shell structures (with the short polymers forming the shell) when HI are neglected. The simulation methodology unambiguously attributes this difference to the treatment of the solvent in the two models. We rationalize the presence (or absence) of stratification by measuring phenomenological multicomponent diffusion coefficients for the polymer mixtures. The diffusion coefficients show the importance of not only solvent backflow but also HI between polymers in controlling the dried supraparticle morphology.

cond-mat.soft↗

arXiv2019

Transport coefficients of self-propelled particles: Reverse perturbations and transverse current correlations

The reverse perturbation method [Phys. Rev. E 59, 4894 (1999)] for shearing simple liquids and measuring their viscosity is extended to the Vicsek-model (VM) of active particles [Phys. Rev. Lett. 75, 1226 (1995)] and its metric-free version. The sheared systems exhibit a phenomenon that is similar to the skin effect of an alternating electric current: momentum that is fed into the boundaries of a layer decays mostly exponentially towards the center of the layer. It is shown how two transport coefficients, i.e. the shear viscosity $ν$ and the momentum amplification coefficient $λ$, can be obtained by fitting this decay with an analytical solution of the hydrodynamic equations for the VM. The viscosity of the VM consists of two parts, a kinetic and a collisional contribution. While analytical predictions already exist for the former, a novel expression for the collisional part is derived by an Enskog-like kinetic theory. To verify the predictions for the transport coefficients, Green-Kubo relations were evaluated and transverse current correlations were measured in independent simulations. Not too far to the transition to collective motion, we find excellent agreement between the different measurements of the transport coefficients. However, the measured values of $ν$ and $1-λ$ are always slightly higher than the mean-field predictions, even at large mean free paths and at state points quite far from the threshold to collective motion, that is, far in the disordered phase. These findings seem to indicate that the mean-field assumption of molecular chaos is much less reliable in systems with velocity-alignment rules such as the VM, compared to models obeying detailed balance such as Multi-Particle Collision Dynamics.

cond-mat.soft↗

arXiv2019

Phase behavior of flexible and semiflexible polymers in solvents of varying quality

The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained models, with a bond-angle potential to control chain stiffness, for chain lengths comparable to the persistence length of the chains. We varied both the density of the monomeric units and the effective temperature that controls the quality of the implicit solvent. For very stiff chains only a single transition from an isotropic fluid to a nematic is found, with a phase diagram of "swan-neck" topology. For less stiff chains, however, also unmixing between isotropic fluids of different concentration, ending in a critical point, occurs for temperatures above a triple point. The associated critical behavior is examined in the MD simulations and found compatible with Ising universality. Apart from this critical behavior, DFT calculations agree qualitatively with the MD simulations.

cond-mat.soft↗

arXiv2019

Modeling hydrodynamic interactions in soft materials with multiparticle collision dynamics

Multiparticle collision dynamics (MPCD) is a flexible and robust mesoscale computational technique for simulating solvent-mediated hydrodynamic interactions in soft materials. Here, we provide a critical overview of the MPCD method and summarize its current strengths and limitations. The capabilities of the method are highlighted by reviewing its recent applications to simulate diverse phenomena, ranging from the flow of complex fluids and thermo-osmotic transport to bacterial swimming and active particle self-assembly. We also discuss outstanding challenges and emerging methodological developments that are expected to greatly expand the applicability of MPCD to other systems of technological importance.

cond-mat.soft↗

arXiv2019

The smectic phase in semiflexible polymer materials: A large scale Molecular Dynamics study

Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the monomeric units for several contour lengths that are taken smaller than the chain persistence length. The difficulties concerning the equilibration of such systems and the choice of appropriate ensemble (constant volume versus constant pressure, where all three linear dimensions of the simulation box can fluctuate independently) are carefully discussed. Using HOOMD-blue on graphics processing units, systems containing more than a million monomeric units are accessible, making it possible to distinguish the order of the phase transitions that occur. While in this model the nematic-smectic transition is continuous, the transition from the smectic phase to a related crystalline structure with true three-dimensional long-range order is clearly of first order. Further, both orientational and positional correlations of monomeric units are studied as well as the order parameters characterizing the nematic, smectic A, and crystalline phases. The analogy between smectic order and one-dimensional harmonic crystals with respect to the behavior of the structure factor is also explored. Finally, the results are put in perspective with pertinent theoretical predictions and possible experiments.

cond-mat.soft↗

arXiv2018

Cross-stream migration of a Brownian droplet in a polymer solution under Poiseuille flow

The migration of a Brownian fluid droplet in a parallel-plate microchannel was investigated using dissipative particle dynamics computer simulations. In a Newtonian solvent, the droplet migrated toward the channel walls due to inertial effects at the studied flow conditions, in agreement with theoretical predictions and recent simulations. However, the droplet focused onto the channel centerline when polymer chains were added to the solvent. Focusing was typically enhanced for longer polymers and higher polymer concentrations with a nontrivial flow-rate dependence due to droplet and polymer deformability. Brownian motion caused the droplet position to fluctuate with a distribution that primarily depended on the balance between inertial lift forces pushing the droplet outward and elastic forces from the polymers driving it inward. The droplet shape was controlled by the local shear rate, and so its average shape depended on the droplet distribution.

cond-mat.soft↗

arXiv2018

Efficient mesoscale hydrodynamics: multiparticle collision dynamics with massively parallel GPU acceleration

We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU architectures and communication patterns between multiple GPUs. We show that a mixed-precision computing model can improve performance compared to a fully double-precision model while still providing good numerical accuracy. We report weak and strong scaling benchmarks of a reference MPCD solvent and a benchmark of a polymer solution with research-relevant interactions and system size. Our MPCD software enables simulations of mesoscale hydrodynamics at length and time scales that would be otherwise challenging or impossible to access.

cond-mat.soft↗

arXiv2018

Coupling of nanoparticle dynamics to polymer center-of-mass motion in semidilute polymer solutions

We investigate the dynamics of nanoparticles in semidilute polymer solutions when the nanoparticles are comparably sized to the polymer coils using explicit- and implicit-solvent simulation methods. The nanoparticle dynamics are subdiffusive on short time scales before transitioning to diffusive motion on long time scales. The long-time diffusivities scale according to theoretical predictions based on full dynamic coupling to the polymer segmental relaxations. In agreement with our recent experiments, however, we observe that the nanoparticle subdiffusive exponents are significantly larger than predicted by the coupling theory over a broad range of polymer concentrations. We attribute this discrepancy in the subdiffusive regime to the presence of an additional coupling mechanism between the nanoparticle dynamics and the polymer center-of-mass motion, which differs from the polymer relaxations that control the long-time diffusion. This coupling is retained even in the absence of many-body hydrodynamic interactions when the long-time dynamics of the colloids and polymers are matched.

cond-mat.soft↗

arXiv2016

On the applicability of density dependent effective interactions in cluster-forming systems

We systematically studied the validity and transferability of effective, coarse-grained, pair potentials in ultrasoft colloidal systems. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping particles to minimize the contact area with the surrounding (implicit) solvent. Simulations were performed for both the monomeric and coarse-grained model in the liquid phase at densities ranging from infinite dilution up to values close to the freezing point. For every state point, each macromolecule was mapped onto a single interaction site and the effective pair potential was computed using a coarse-graining technique based on force-matching. We found excellent agreement between the spatial dendrimer distributions obtained from the coarse-grained and microscopically detailed simulations at low densities, where the macromolecules were distributed homogeneously in the system. However, the agreement deteriorated significantly when the density was increased further and the cluster occupation became more polydisperse. Under these conditions, the effective pair potential of the coarse-grained model can no longer be computed by averaging over the whole system, but the local density needs to be taken into account instead.

cond-mat.soft↗