Do hydrodynamically assisted binary collisions lead to orientational ordering of microswimmers?

We have investigated the onset of collective motion in systems of model microswimmers, by performing a comprehensive analysis of the binary collision dynamics using three-dimensional direct numerical simulations (DNS) with hydrodynamic interactions. From this data, we have constructed a simplified binary collision model (BCM) which accurately reproduces the collective behavior obtained from the DNS for most cases. Thus, we show that global alignment can mostly arise solely from binary collisions. Although the agreement between both models (DNS and BCM) is not perfect, the parameter range in which notable differences appear is also that for which strong density fluctuations are present in the system (where pseudo-sound mound can be observed (N. Oyama et al., Phys. Rev. E 93, 043114 (2016))).

Multi-scale modelling of uranyl chloride solutions.

Classical molecular dynamics simulations with explicit polarization have been successfully used to determine the structural and thermodynamic properties of binary aqueous solutions of uranyl chloride (UO2Cl2). Concentrated aqueous solutions of uranyl chloride have been studied to determine the hydration properties and the ion-ion interactions. The bond distances and the coordination number of the hydrated uranyl are in good agreement with available experimental data. Two stable positions of chloride in the second hydration shell of uranyl have been identified. The UO2(2+)-Cl(-) association constants have also been calculated using a multi-scale approach. First, the ion-ion potential averaged over the solvent configurations at infinite dilution (McMillan-Mayer potential) was calculated to establish the dissociation/association processes of UO2 (2+)-Cl(-) ion pairs in aqueous solution. Then, the association constant was calculated from this potential. The value we obtained for the association constant is in good agreement with the experimental result (KUO2Cl(+) = 1.48 l mol(-1)), but the resulting activity coefficient appears to be too low at molar concentration.

Dynamics of a chiral swimmer sedimenting on a flat plate.

Three-dimensional simulations with fully resolved hydrodynamics are performed to study the dynamics of a single squirmer with and without gravity to clarify its motion in the vicinity of a flat plate. In the absence of gravity and chirality, the usual dynamics of a squirmer near a wall are recovered. The introduction of chirality modifies the swimming motion of squirmers, adding a component of motion in the third direction. When sedimentation is considered, different dynamics emerge for different gravity strength regimes. In a moderate gravity regime, neutral squirmers and pullers eventually stop moving and reorient in a direction perpendicular to the plate; by contrast, pushers exhibit continuous motion in a tilted direction. In the strong gravity regime, all squirmers sediment and reorient perpendicular to the plate. In this study, chirality is introduced to model realistic microswimmers, and its crucial effects on the nature of squirmer trajectories, which change from straight to circular, are discussed.

Reynolds-number-dependent dynamical transitions on hydrodynamic synchronization modes of externally driven colloids.

The collective dynamics of externally driven N_{p}-colloidal systems (1≤N_{p}≤4) in a confined viscous fluid have been investigated using three-dimensional direct numerical simulations with fully resolved hydrodynamics. The dynamical modes of collective particle motion are studied by changing the particle Reynolds number as determined by the strength of the external driving force and the confining wall distance. For a system with N_{p}=3, we found that at a critical Reynolds number a dynamical mode transition occurs from the doublet-singlet mode to the triplet mode, which has not been reported experimentally. The dynamical mode transition was analyzed in detail from the following two viewpoints: (1) spectrum analysis of the time evolution of a tagged particle velocity and (2) the relative acceleration of the doublet cluster with respect to the singlet particle. For a system with N_{p}=4, we found similar dynamical mode transitions from the doublet-singlet-singlet mode to the triplet-singlet mode and further to the quartet mode.

Purely hydrodynamic origin for swarming of swimming particles.

Three-dimensional simulations with fully resolved hydrodynamics are performed to study the collective motion of model swimmers in bulk and confinement. Calculating the dynamic structure factor, we clarified that the swarming in bulk systems can be understood as a pseudoacoustic mode. Under confinement between flat parallel walls, this pseudoacoustic mode leads to a traveling wavelike motion. This swarming behavior is due purely to the hydrodynamic interactions between the swimmers and depends strongly on the type and strength of swimming (i.e., pusher or puller).

Atomistic description of binary lanthanoid salt solutions: a coarse-graining approach.

The experimental difficulties inherent to the solution chemistry of actinoids and lanthanoids have led to the use of a wide variety of models, from the microscopic to the macroscopic scale, in an attempt to represent their solution properties. Molecular dynamics (MD) simulations, with explicit solvents, have been successfully used to describe the structural characteristics, but the limits on the accessible length and time scales do not allow for an equivalent description of the macroscopic properties. In this study, we propose a multiscale approach, based on MD simulation results, to study the thermodynamic and structural properties of a series of lanthanoid-chloride aqueous solutions. An inversion procedure, based on the approximate hypernetted chain (HNC) closure and the Stillinger-Lovett sum rules for ionic liquids, is used to obtain the effective ion-ion potentials from MD-generated radial distribution functions (RDF). Implicit solvent Monte Carlo (MC) simulations are then performed to compute the osmotic coefficients of the salt solutions. This coarse-grained strategy provides accurate effective pair potentials for the lanthanoid salts, derived from an atomic model. The method presented here is an attempt to bridge the gap between MD and the thermodynamic properties of solutions that are experimentally measured.

Models of electrolyte solutions from molecular descriptions: the example of NaCl solutions.

We present a method to derive implicit solvent models of electrolyte solutions from all-atom descriptions; providing analytical expressions of the thermodynamic and structural properties of the ions consistent with the underlying explicit solvent representation. Effective potentials between ions in solution are calculated to perform perturbation theory calculations, in order to derive the best possible description in terms of charged hard spheres. Applying this method to NaCl solutions yields excellent agreement with the all-atom model, provided ion association is taken into account.