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

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

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

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

Integrated silicon qubit platform with single-spin addressability, exchange control and robust single-shot singlet-triplet readout

Silicon quantum dot spin qubits provide a promising platform for large-scale quantum computation because of their compatibility with conventional CMOS manufacturing and the long coherence times accessible using $^{28}$Si enriched material. A scalable error-corrected quantum processor, however, will require control of many qubits in parallel, while performing error detection across the constituent qubits. Spin resonance techniques are a convenient path to parallel two-axis control, while Pauli spin blockade can be used to realize local parity measurements for error detection. Despite this, silicon qubit implementations have so far focused on either single-spin resonance control, or control and measurement via voltage-pulse detuning in the two-spin singlet-triplet basis, but not both simultaneously. Here, we demonstrate an integrated device platform incorporating a silicon metal-oxide-semiconductor double quantum dot that is capable of single-spin addressing and control via electron spin resonance, combined with high-fidelity spin readout in the singlet-triplet basis.Comment: 10 pages, 4 figure

No self-similar aggregates with sedimentation

Two-dimensional cluster-cluster aggregation is studied when clusters move both diffusively and sediment with a size dependent velocity. Sedimentation breaks the rotational symmetry and the ensuing clusters are not self-similar fractals: the mean cluster width perpendicular to the field direction grows faster than the height. The mean width exhibits power-law scaling with respect to the cluster size, ~ s^{l_x}, l_x = 0.61 +- 0.01, but the mean height does not. The clusters tend to become elongated in the sedimentation direction and the ratio of the single particle sedimentation velocity to single particle diffusivity controls the degree of orientation. These results are obtained using a simulation method, which becomes the more efficient the larger the moving clusters are.Comment: 10 pages, 10 figure

The cellular heat shock response monitored by chemical exchange saturation transfer MRI

CEST-MRI of the rNOE signal has been demonstrated in vitro to be closely linked to the protein conformational state. As the detectability of denaturation and aggregation processes on a physiologically relevant scale in living organisms has yet to be verified, the aim of this study was to perform heat-shock experiments with living cells to monitor the cellular heat-shock response of the rNOE CEST signal. Cancer cells (HepG2) were dynamically investigated after a mild, non-lethal heat-shock of 42 °C for 20 min using an MR-compatible bioreactor system at 9.4 T. Reliable and fast high-resolution CEST imaging was realized by a relaxation-compensated 2-point contrast metric. After the heat-shock, a substantial decrease of the rNOE CEST signal by 8.0 ± 0.4% followed by a steady signal recovery within a time of 99.1 ± 1.3 min was observed in two independent trials. This continuous signal recovery is in coherence with chaperone-induced refolding of heat-shock induced protein aggregates. We demonstrated that protein denaturation processes influence the CEST-MRI signal on a physiologically relevant scale. Thus, the protein folding state is, along with concentration changes, a relevant physiological parameter for the interpretation of CEST signal changes in diseases that are associated with pathological changes in protein expression, like cancer and neurodegenerative diseases