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

A lattice mesoscopic model of dynamically heterogeneous fluids

We introduce a mesoscopic three-dimensional Lattice Boltzmann Model which attempts to mimick the physical features associated with cage effects in dynamically heterogeneous fluids. To this purpose, we extend the standard Lattice Boltzmann dynamics with self-consistent constraints based on the non-local density of the surrounding fluid. The resulting dynamics exhibits typical features of dynamic heterogeneous fluids, such as non-Gaussian density distributions and long-time relaxation. Due to its intrinsically parallel dynamics, and absence of statistical noise, the method is expected to compute significantly faster than molecular dynamics, Monte Carlo and lattice glass models.Comment: 4 pages, 3 figures, to appear in Phys. Rev. Let

Transport Phenomena and Structuring in Shear Flow of Suspensions near Solid Walls

In this paper we apply the lattice-Boltzmann method and an extension to particle suspensions as introduced by Ladd et al. to study transport phenomena and structuring effects of particles suspended in a fluid near sheared solid walls. We find that a particle free region arises near walls, which has a width depending on the shear rate and the particle concentration. The wall causes the formation of parallel particle layers at low concentrations, where the number of particles per layer decreases with increasing distance to the wall.Comment: 14 pages, 14 figure

Quantum computers based on electron spins controlled by ultra-fast, off-resonant, single optical pulses

We describe a fast quantum computer based on optically controlled electron spins in charged quantum dots that are coupled to microcavities. This scheme uses broad-band optical pulses to rotate electron spins and provide the clock signal to the system. Non-local two-qubit gates are performed by phase shifts induced by electron spins on laser pulses propagating along a shared waveguide. Numerical simulations of this scheme demonstrate high-fidelity single-qubit and two-qubit gates with operation times comparable to the inverse Zeeman frequency.Comment: 4 pages, 4 figures, introduction is clarified, the section on two-qubit gates was expanded and much more detail about gate fidelities is given, figures were modified, one figure replaced with a figure showing gate fidelities for relevant parameter

Dynamic Inlet Distortion Prediction with a Combined Computational Fluid Dynamics and Distortion Synthesis Approach

A procedure has been developed for predicting peak dynamic inlet distortion. This procedure combines Computational Fluid Dynamics (CFD) and distortion synthesis analysis to obtain a prediction of peak dynamic distortion intensity and the associated instantaneous total pressure pattern. A prediction of the steady state total pressure pattern at the Aerodynamic Interface Plane is first obtained using an appropriate CFD flow solver. A corresponding inlet turbulence pattern is obtained from the CFD solution via a correlation linking root mean square (RMS) inlet turbulence to a formulation of several CFD parameters representative of flow turbulence intensity. This correlation was derived using flight data obtained from the NASA High Alpha Research Vehicle flight test program and several CFD solutions at conditions matching the flight test data. A distortion synthesis analysis is then performed on the predicted steady state total pressure and RMS turbulence patterns to yield a predicted value of dynamic distortion intensity and the associated instantaneous total pressure pattern

Multi-spin dynamics of the solid-state NMR Free Induction Decay

We present a new experimental investigation of the NMR free induction decay (FID) in a lattice of spin-1/2 nuclei in a strong Zeeman field. Following a pi/2 pulse, evolution under the secular dipolar Hamiltonian preserves coherence number in the Zeeman eigenbasis, but changes the number of correlated spins in the state. The observed signal is seen to decay as single-spin, single-quantum coherences evolve into multiple-spin coherences under the action of the dipolar Hamiltonian. In order to probe the multiple-spin dynamics during the FID, we measured the growth of coherence orders in a basis other than the usual Zeeman eigenbasis. This measurement provides the first direct experimental observation of the growth of coherent multiple-spin correlations during the FID. Experiments were performed with a cubic lattice of spins (19F in calcium fluoride) and a linear spin chain (19F in fluorapatite). It is seen that the geometrical arrangement of the spins plays a significant role in the development of higher order correlations. The results are discussed in light of existing theoretical models.Comment: 7 pages, 6 figure

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

Instabilities in the dissolution of a porous matrix

A reactive fluid dissolving the surrounding rock matrix can trigger an instability in the dissolution front, leading to spontaneous formation of pronounced channels or wormholes. Theoretical investigations of this instability have typically focused on a steadily propagating dissolution front that separates regions of high and low porosity. In this paper we show that this is not the only possible dissolutional instability in porous rocks; there is another instability that operates instantaneously on any initial porosity field, including an entirely uniform one. The relative importance of the two mechanisms depends on the ratio of the porosity increase to the initial porosity. We show that the "inlet" instability is likely to be important in limestone formations where the initial porosity is small and there is the possibility of a large increase in permeability. In quartz-rich sandstones, where the proportion of easily soluble material (e.g. carbonate cements) is small, the instability in the steady-state equations is dominant.Comment: to be published in Geophysical Research Letter

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