Micellar Crystals in Solution from Molecular Dynamics Simulations

Polymers with both soluble and insoluble blocks typically self-assemble into micelles, aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing concentration, these micelles often form gels that exhibit crystalline order in many systems. In this paper, we present a study of both the dynamics and the equilibrium properties of micellar crystals of triblock polymers using molecular dynamics simulations. Our results show that equilibration of single micelle degrees of freedom and crystal formation occurs by polymer transfer between micelles, a process that is described by transition state theory. Near the disorder (or melting) transition, bcc lattices are favored for all triblocks studied. Lattices with fcc ordering are also found, but only at lower kinetic temperatures and for triblocks with short hydrophilic blocks. Our results lead to a number of theoretical considerations and suggest a range of implications to experimental systems with a particular emphasis on Pluronic polymers.Comment: 12 pages, 11 figures. Note that some figures are extremely low quality to meet arXiv's file size limit

Thermal expansion of the spin-1/2 Heisenberg-chain compound Cu(C4_4H4_4N2_2)(NO3_3)2_2

Compounds containing magnetic subsystems representing simple model spin systems with weak magnetic coupling constants are ideal candidates to test theoretical predictions for the generic behavior close to quantum phase transitions. We present measurements of the thermal expansion and magnetostriction of the spin-1/2-chain compound copper pyrazine dinitrate Cu(C$_4$H$_4$N$_2$)(NO$_3$)$_2$. Of particular interest is the low-temperature thermal expansion close to the saturation field $H_c \simeq 13.9 \mathrm{T}$, which defines a quantum phase transition from the gapless Luttinger liquid state to the fully saturated state with a finite excitation gap. We observe a sign change of the thermal expansion for the different ground states, and at the quantum critical point $H_c$ the low-temperature expansion approaches a $1/\sqrt{T}$ divergence. Thus, our data agree very well with the expected quantum critical behaviour.Comment: 4 pages, 3 figures; to appear in the proceedings of the ICM 09 held in Karlsruhe, German

Charge Inversion of Divalent Ionic Solutions in Silica Channels

Recent experiments (F.H.J. Van Der Heyden et al., PRL 96, 224502 (2006)) of streaming currents in silica nanochannels with divalent ions report charge inversion, i.e. interfacial charges attracting counterions in excess of their own nominal charge, in conflict with existing theoretical and simulation results. We reveal the mechanism of charge inversion by using all-atomic molecular dynamics simulations. Our results show excellent agreement with experiments, both qualitatively and quantitatively. We further discuss the implications of our study for the general problem of ionic correlations in solutions as well as in regards of the properties of silica-water interfaces.Comment: 5 pages, 5 figure

Effects of boundary conditions on the critical spanning probability

The fractions of samples spanning a lattice at its percolation threshold are found by computer simulation of random site-percolation in two- and three-dimensional hypercubic lattices using different boundary conditions. As a byproduct we find $p_c = 0.311605(5)$ in the cubic lattice.Comment: 8 pages Latex, To appear in Int. J. Mod. Phys.

On the dependence of the leak-rate of seals on the skewness of the surface height probability distribution

Seals are extremely useful devices to prevent fluid leakage. We present experimental result which show that the leak-rate of seals depend sensitively on the skewness in the height probability distribution. The experimental data are analyzed using the critical-junction theory. We show that using the top-power spectrum result in good agreement between theory and experiment.Comment: 5 pages, 9 figure

Radiation Generated by Charge Migration Following Ionization

Electronic many-body effects alone can be the driving force for an ultrafast migration of a positive charge created upon ionization of molecular systems. Here we show that this purely electronic phenomenon generates a characteristic IR radiation. The situation when the initial ionic wave packet is produced by a sudden removal of an electron is also studied. It is shown that in this case a much stronger UV emission is generated. This emission appears as an ultrafast response of the remaining electrons to the perturbation caused by the sudden ionization and as such is a universal phenomenon to be expected in every multielectron system.Comment: 5 pages, 4 figure

Strong interference effects in the resonant Auger decay of atoms induced by intense X-Ray fields

The theory of resonant Auger decay of atoms in a high intensity coherent X-ray pulse is presented. The theory includes the coupling between the ground state and the resonance due to an intense X-ray pulse, taking into account the decay of the resonance and the direct photoionization of the ground state, both populating the final ionic states coherently. The theory also considers the impact of the direct photoionization of the resonance state itself which typically populates highly-excited ionic states. The combined action of the resonant decay and of the direct ionization of the ground state in the field induces a non-hermitian time-dependent coupling between the ground and the 'dressed' resonance stats. The impact of these competing processes on the total electron yield and on the 2s$^2$2p$^{4}(^1\mathrm{D})$3p $^2$P spectator and 2s$^1$2p$^{6}$ $^2$S participator Auger decay spectra of the Ne 1s$\to$3p resonance is investigated. The role of the direct photoionization of the ground state and of the resonance increases dramatically with the field intensity. This results in strong interference effects with distinct patterns in the electron spectra, different for the participator and spectator final states.Comment: 31 pages, 6 figure

Hyperextended Scalar-Tensor Gravity

We study a general Scalar-Tensor Theory with an arbitrary coupling funtion $\omega (\phi )$ but also an arbitrary dependence of the ``gravitational constant'' $G(\phi )$ in the cases in which either one of them, or both, do not admit an analytical inverse, as in the hyperextended inflationary scenario. We present the full set of field equations and study their cosmological behavior. We show that different scalar-tensor theories can be grouped in classes with the same solution for the scalar field.Comment: latex file, To appear in Physical Review

Forces between functionalized silica nanoparticles in solution

To prevent the flocculation and phase separation of nanoparticles in solution, nanoparticles are often functionalized with short chain surfactants. Here we present fully-atomistic molecular dynamics simulations which characterize how these functional coatings affect the interactions between nanoparticles and with the surrounding solvent. For 5 nm diameter silica nanoparticles coated with poly(ethylene oxide) (PEO) oligomers in water, we determined the hydrodynamic drag on two approaching nanoparticles moving through solvent and on a single nanoparticle as it approaches a planar surface. In most circumstances, acroscale fluid theory accurately predicts the drag on these nano-scale particles. Good agreement is seen with Brenner's analytical solutions for wall separations larger than the soft nanoparticle radius. For two approaching coated nanoparticles, the solvent-mediated (velocity-independent) and lubrication (velocity-dependent) forces are purely repulsive and do not exhibit force oscillations that are typical of uncoated rigid spheres.Comment: 4 pages, 3 fig