Charged dendrimers revisited: Effective charge and surface potential of dendritic polyglycerol sulfate

We investigate key electrostatic features of charged dendrimers at hand of the biomedically important dendritic polyglycerol sulfate (dPGS) macromolecule using multi-scale computer simulations and Zetasizer experiments. In our simulation study, we first develop an effective mesoscale Hamiltonian specific to dPGS based on input from all-atom, explicit-water simulations of dPGS of low generation. Employing this in coarse-grained, implicit-solvent/explicit-salt Langevin dynamics simulations, we then study dPGS structural and electrostatic properties up to the sixth generation. By systematically mapping then the calculated electrostatic potential onto the Debye-H\"uckel form -- that serves as a basic defining equation for the effective charge -- we determine well-defined effective net charges and corresponding radii, surface charge densities, and surface potentials of dPGS. The latter are found to be up to one order of magnitude smaller than the bare values and consistent with previously derived theories on charge renormalization and weak saturation for high dendrimer generations (charges). Finally, we find that the surface potential of the dendrimers estimated from the simulations compare very well with our new electrophoretic experiments

Cosmic Necklaces from String Theory

We present the properties of a cosmic superstring network in the scenario of flux compactification. An infinite family of strings, the (p,q)-strings, are allowed to exist. The flux compactification leads to a string tension that is periodic in 'p'. Monopoles, appearing here as beads on a string, are formed in certain interactions in such networks. This allows bare strings to become cosmic necklaces. We study network evolution in this scenario, outlining what conditions are necessary to reach a cosmologically viable scaling solution. We also analyze the physics of the beads on a cosmic necklace, and present general conditions for which they will be cosmologically safe, leaving the network's scaling undisturbed. In particular, we find that a large average loop size is sufficient for the beads to be cosmologically safe. Finally, we argue that loop formation will promote a scaling solution for the interbead distance in some situations.Comment: 14 pages, 5 figures; v3, typos corrected, comments added, published versio

JETSPIN: a specific-purpose open-source software for simulations of nanofiber electrospinning

We present the open-source computer program JETSPIN, specifically designed to simulate the electrospinning process of nanofibers. Its capabilities are shown with proper reference to the underlying model, as well as a description of the relevant input variables and associated test-case simulations. The various interactions included in the electrospinning model implemented in JETSPIN are discussed in detail. The code is designed to exploit different computational architectures, from single to parallel processor workstations. This paper provides an overview of JETSPIN, focusing primarily on its structure, parallel implementations, functionality, performance, and availability.Comment: 22 pages, 11 figures. arXiv admin note: substantial text overlap with arXiv:1507.0701

Self-organizing magnetic beads for biomedical applications

In the field of biomedicine magnetic beads are used for drug delivery and to treat hyperthermia. Here we propose to use self-organized bead structures to isolate circulating tumor cells using lab-on-chip technologies. Typically blood flows past microposts functionalized with antibodies for circulating tumor cells. Creating these microposts with interacting magnetic beads makes it possible to tune the geometry in size, position and shape. We developed a simulation tool that combines micromagnetics and discrete particle dynamics, in order to design micropost arrays made of interacting beads. The simulation takes into account the viscous drag of the blood flow, magnetostatic interactions between the magnetic beads and gradient forces from external aligned magnets. We developed a particle-particle particle-mesh method for effective computation of the magnetic force and torque acting on the particles

Direct observation of charge inversion by multivalent ions as a universal electrostatic phenomenon

We have directly observed reversal of the polarity of charged surfaces in water upon the addition of tri- and quadrivalent ions using atomic force microscopy. The bulk concentration of multivalent ions at which charge inversion reversibly occurs depends only very weakly on the chemical composition, surface structure, size and lipophilicity of the ions, but is dominated by their valence. These results support the theoretical proposal that spatial correlations between ions are the driving mechanism behind charge inversion.Comment: submitted to PRL, 26-04-2004 Changed the presentation of the theory at the end of the paper. Changed small error in estimate of prefactor ("w" in first version) of equation

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

Simultaneous measurements of electrophoretic and dielectrophoretic forces using optical tweezers

Herein, charged microbeads handled with optical tweezers are used as a sensitive probe for simultaneous measurements of electrophoretic and dielectrophoretic forces. We first determine the electric charge carried by a single bead by keeping it in a predictable uniform electric field produced by two parallel planar electrodes, then, we examine same bead's response in proximity to a tip electrode. In this case, besides electric forces, the bead simultaneously experiences non-negligible dielectrophoretic forces produced by the strong electric field gradient. The stochastic and deterministic motions of the trapped bead are theoretically and experimentally analysed in terms of the autocorrelation function. By fitting the experimental data, we are able to extract simultaneously the spatial distribution of electrophoretic and dielectrophoretic forces around the tip. Our approach can be used for determining actual, total force components in the presence of high-curvature electrodes or metal scanning probe tips.Comment: 9 pages, 3 figure