A new model for simulating colloidal dynamics

We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the molecular dynamics is done for the solute. The coupling between the two is implemented through a frictional force acting both on the solvent and on the solute, which depends on the relative velocity. A spherical colloidal particle is represented by interaction sites at its surface. We demonstrate that this scheme quantitatively reproduces the translational and rotational diffusion of a neutral spherical particle in a liquid and show preliminary results for a charged spherical particle. We argue that this method is especially advantageous in the case of charged colloids.Comment: For a movie click on the link below Fig

Electrophoretic mobility of a charged colloidal particle: A computer simulation study

We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the colloidal particle, which is built up from a net of bonded particles forming the surface of the colloid. The coupling between the two subsystems is introduced via friction forces. In addition explicit counterions, also coupled to the fluid, are present. We observe a non-monotonous dependence of the electrophoretic mobility on the bare colloidal charge. At low surface charge density we observe a linear increase of the mobility with bare charge, whereas at higher charges, where more than half of the ions are co-moving with the colloid, the mobility decreases with increasing bare charge.Comment: 15 pages, 8 figure

Statistical Mechanics of the Fluctuating Lattice Boltzmann Equation

We propose a new formulation of the fluctuating lattice Boltzmann equation that is consistent with both equilibrium statististical mechanics and fluctuating hydrodynamics. The formalism is based on a generalized lattice-gas model, with each velocity direction occupied by many particles. We show that the most probable state of this model corresponds to the usual equilibrium distribution of the lattice Boltzmann equation. Thermal fluctuations about this equilibrium are controlled by the mean number of particles at a lattice site. Stochastic collision rules are described by a Monte Carlo process satisfying detailed balance. This allows for a straightforward derivation of discrete Langevin equations for the fluctuating modes. It is shown that all non-conserved modes should be thermalized, as first pointed out by Adhikari et al.; any other choice violates the condition of detailed balance. A Chapman-Enskog analysis is used to derive the equations of fluctuating hydrodynamics on large length and time scales; the level of fluctuations is shown to be thermodynamically consistent with the equation of state of an isothermal, ideal gas. We believe this formalism will be useful in developing new algorithms for thermal and multiphase flows.Comment: Submitted to Physical Review E-11 pages Corrected Author(s) field on submittal for

Sedimentation and Flow Through Porous Media: Simulating Dynamically Coupled Discrete and Continuum Phases

We describe a method to address efficiently problems of two-phase flow in the regime of low particle Reynolds number and negligible Brownian motion. One of the phases is an incompressible continuous fluid and the other a discrete particulate phase which we simulate by following the motion of single particles. Interactions between the phases are taken into account using locally defined drag forces. We apply our method to the problem of flow through random media at high porosity where we find good agreement to theoretical expectations for the functional dependence of the pressure drop on the solid volume fraction. We undertake further validations on systems undergoing gravity induced sedimentation.Comment: 22 pages REVTEX, figures separately in uudecoded, compressed postscript format - alternatively e-mail '[email protected]' for hardcopies

Fluctuating lattice Boltzmann

The lattice Boltzmann algorithm efficiently simulates the Navier Stokes equation of isothermal fluid flow, but ignores thermal fluctuations of the fluid, important in mesoscopic flows. We show how to adapt the algorithm to include noise, satisfying a fluctuation-dissipation theorem (FDT) directly at lattice level: this gives correct fluctuations for mass and momentum densities, and for stresses, at all wavevectors $k$. Unlike previous work, which recovers FDT only as $k\to 0$, our algorithm offers full statistical mechanical consistency in mesoscale simulations of, e.g., fluctuating colloidal hydrodynamics.Comment: 7 pages, 3 figures, to appear in Europhysics Letter

Star formation in Perseus

We present a complete survey of current star formation in the Perseus molecular cloud, made at 850 and 450 micron with SCUBA at the JCMT. Covering 3 deg^2, this submillimetre continuum survey for protostellar activity is second in size only to that of rho Ophiuchus (Johnstone et al. 2004). Complete above 0.4 msun (5 sigma detection in a 14'' beam), we detect a total of 91 protostars and prestellar cores. Of these, 80% lie in clusters, representative of star formation across the Galaxy. Two of the groups of cores are associated with the young stellar clusters IC348 and NGC1333, and are consistent with a steady or reduced star formation rate in the last 0.5 Myr, but not an increasing one. In Perseus, 40--60% of cores are in small clusters (< 50 msun) and isolated objects, much more than the 10% suggested from infrared studies. Complementing the dust continuum, we present a C^18O map of the whole cloud at 1' resolution. The gas and dust show filamentary structure of the dense gas on large and small scales, with the high column density filaments breaking up into clusters of cores. The filament mass per unit length is 5--11 msun per 0.1 pc. Given these filament masses, there is no requirement for substantial large scale flows along or onto the filaments in order to gather sufficient material for star formation. We find that the probability of finding a submillimetre core is a strongly increasing function of column density, as measured by C^18O integrated intensity, prob(core) proportional to I^3.0. This power law relation holds down to low column density, suggesting that there is no A_v threshold for star formation in Perseus, unless all the low-A_v submm cores can be demonstrated to be older protostars which have begun to lose their natal molecular cloud.Comment: 15 pages, 5 figures, bibtex file scubasf_astroph.bbl, included tex files SSA-clusters-sorted-tidy.te

Fluctuating hydrodynamic modelling of fluids at the nanoscale

A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the hydrodynamics of nanoscale molecular assemblies are lacking, at least in part because of the stochastic character of the underlying fluctuating hydrodynamic equations. Here we derive a finite volume discretization of the compressible isothermal fluctuating hydrodynamic equations over a regular grid in the Eulerian reference system. We apply it to fluids such as argon at arbitrary densities and water under ambient conditions. To that end, molecular dynamics simulations are used to derive the required fluid properties. The equilibrium state of the model is shown to be thermodynamically consistent and correctly reproduces linear hydrodynamics including relaxation of sound and shear modes. We also consider non-equilibrium states involving diffusion and convection in cavities with no-slip boundary conditions

CO abundances in a protostellar cloud: freeze-out and desorption in the envelope and outflow of L483

CO isotopes are able to probe the different components in protostellar clouds. These components, core, envelope and outflow have distinct physical conditions and sometimes more than one component contributes to the observed line profile. In this study we determine how CO isotope abundances are altered by the physical conditions in the different components. We use a 3D molecular line transport code to simulate the emission of four CO isotopomers, 12CO J=2-1, 13CO J=2-1, C18O J=2-1 and C17O J=2-1 from the Class 0/1 object L483, which contains a cold quiescent core, an infalling envelope and a clear outflow. Our models replicate JCMT (James Clerk Maxwell Telescope) line observations with the inclusion of freeze-out, a density profile and infall. Our model profiles of 12CO and 13CO have a large linewidth due to a high velocity jet. These profiles replicate the process of more abundant material being susceptible to a jet. C18O and C17O do not display such a large linewidth as they trace denser quiescent material deep in the cloud.Comment: 9 figures, 13 pages, 2 table