Design and fabrication of microcavity-array superhydrophobic surfaces

We have modeled, fabricated, and characterized superhydrophobic surfaces with a morphology formed of periodic microstructures which are cavities. This surface morphology is the inverse of that generally reported in the literature when the surface is formed of pillars or protrusions, and has the advantage that when immersed in water the confined air inside the cavities tends to expel the invading water. This differs from the case of a surface morphology formed of pillars or protrusions, for which water can penetrate irreversibly among the microstructures, necessitating complete drying of the surface in order to again recover its superhydrophobic character. We have developed a theoretical model that allows calculation of the microcavity dimensions needed to obtain superhydrophobic surfaces composed of patterns of such microcavities, and that provides estimates of the advancing and receding contact angle as a function of microcavity parameters. The model predicts that the cavity aspect ratio (depth-to-diameter ratio) can be much less than unity, indicating that the microcavities do not need to be deep in order to obtain a surface with enhanced superhydrophobic character. Specific microcavity patterns have been fabricated in polydimethylsiloxane and characterized by scanning electron microscopy, atomic force microscopy, and contact angle measurements. The measured advancing and receding contact angles are in good agreement with the predictions of the model. (C) 2010 American Institute of Physics. [doi:10.1063/1.3466979]

Registration of Alfven resonances in TCABR tokamak by the scanning reflectometer at sideband frequencies

A frequency scanning O-mode reflectometer was used for studies of plasma density oscillations during local Alfven wave (LAW) excitation in the Tokamak Chauffage Alfven Bresilien (TCABR) at the frequency f(A) = 5 MHz. It was found that the spectrum of the reflectometer output signal, which consists mainly of the ""beat"" frequency f(B), is modified by the LAW excitation, and two additional frequency peaks appear, which are symmetrical in relation to the LAW excitation frequency f = f(A) +/- f(B). This result opens the possibility to improve the efficiency of studying the LAW induced density oscillations. The symmetry of these frequency peaks yields the possibility of finding the microwave frequency at which the reflectometer cutoff layer coincides with radial position of the LAW resonance zone in the TCABR tokamak. (C) 2011 American Institute of Physics. [doi:10.1063/1.3541756]

Escape patterns of chaotic magnetic field lines in a tokamak with reversed magnetic shear and an ergodic limiter

The existence of a reversed magnetic shear in tokamaks improves the plasma confinement through the formation of internal transport barriers that reduce radial particle and heat transport. However, the transport poloidal profile is much influenced by the presence of chaotic magnetic field lines at the plasma edge caused by external perturbations. Contrary to many expectations, it has been observed that such a chaotic region does not uniformize heat and particle deposition on the inner tokamak wall. The deposition is characterized instead by structured patterns called magnetic footprints, here investigated for a nonmonotonic analytical plasma equilibrium perturbed by an ergodic limiter. The magnetic footprints appear due to the underlying mathematical skeleton of chaotic magnetic field lines determined by the manifold tangles. For the investigated edge safety factor ranges, these effects on the wall are associated with the field line stickiness and escape channels due to internal island chains near the flux surfaces. Comparisons between magnetic footprints and escape basins from different equilibrium and ergodic limiter characteristic parameters show that highly concentrated magnetic footprints can be avoided by properly choosing these parameters. (c) 2008 American Institute of Physics.

Magnetic behavior of 10 nm-magnetite particles diluted in lyotropic liquid crystals

A magnetic study of 10 nm magnetite nanoparticles diluted in lyotropic liquid crystal and common liquids was carried out. In the liquid crystal the ZFC-FC curves showed a clear irreversible behavior, and it was possible to distinguish the nematic from the isotropic phase since the magnetization followed the dependence of the nematic order parameter with the temperature. This behavior could be mimicked by Monte Carlo simulation. (C) 2011 American Institute of Physics. [doi:10.1063/1.3549616]

Theory of small-signal ac response of a dielectric liquid containing two groups of ions

The analysis of Macdonald for electrolytes is generalized to the case in which two groups of ions are present. We assume that the electrolyte can be considered as a dispersion of ions in a dielectric liquid, and that the ionic recombination can be neglected. We present the differential equations governing the ionic redistribution when the liquid is subjected to an external electric field, describing the simultaneous diffusion of the two groups of ions in the presence of their own space charge fields. We investigate the influence of the ions on the impedance spectroscopy of an electrolytic cell. In the analysis, we assume that each group of ions have equal mobility, the electrodes perfectly block and that the adsorption phenomena can be neglected. In this framework, it is shown that the real part of the electrical impedance of the cell has a frequency dependence presenting two plateaux, related to a type of ambipolar and free diffusion coefficients. The importance of the considered problem on the ionic characterization performed by means of the impedance spectroscopy technique was discussed. (c) 2008 American Institute of Physics.

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies

The solvent effects on the low-lying absorption spectrum and on the (15)N chemical shielding of pyrimidine in water are calculated using the combined and sequential Monte Carlo simulation and quantum mechanical calculations. Special attention is devoted to the solute polarization. This is included by an iterative procedure previously developed where the solute is electrostatically equilibrated with the solvent. In addition, we verify the simple yet unexplored alternative of combining the polarizable continuum model (PCM) and the hybrid QM/MM method. We use PCM to obtain the average solute polarization and include this in the MM part of the sequential QM/MM methodology, PCM-MM/QM. These procedures are compared and further used in the discrete and the explicit solvent models. The use of the PCM polarization implemented in the MM part seems to generate a very good description of the average solute polarization leading to very good results for the n-pi* excitation energy and the (15)N nuclear chemical shield of pyrimidine in aqueous environment. The best results obtained here using the solute pyrimidine surrounded by 28 explicit water molecules embedded in the electrostatic field of the remaining 472 molecules give the statistically converged values for the low lying n-pi* absorption transition in water of 36 900 +/- 100 (PCM polarization) and 36 950 +/- 100 cm(-1) (iterative polarization), in excellent agreement among one another and with the experimental value observed with a band maximum at 36 900 cm(-1). For the nuclear shielding (15)N the corresponding gas-water chemical shift obtained using the solute pyrimidine surrounded by 9 explicit water molecules embedded in the electrostatic field of the remaining 491 molecules give the statistically converged values of 24.4 +/- 0.8 and 28.5 +/- 0.8 ppm, compared with the inferred experimental value of 19 +/- 2 ppm. Considering the simplicity of the PCM over the iterative polarization this is an important aspect and the computational savings point to the possibility of dealing with larger solute molecules. This PCM-MM/QM approach reconciles the simplicity of the PCM model with the reliability of the combined QM/MM approaches.

Dynamical estimates of chaotic systems from Poincare recurrences

We show a function that fits well the probability density of return times between two consecutive visits of a chaotic trajectory to finite size regions in phase space. It deviates from the exponential statistics by a small power-law term, a term that represents the deterministic manifestation of the dynamics. We also show how one can quickly and easily estimate the Kolmogorov-Sinai entropy and the short-term correlation function by realizing observations of high probable returns. Our analyses are performed numerically in the Henon map and experimentally in a Chua's circuit. Finally, we discuss how our approach can be used to treat the data coming from experimental complex systems and for technological applications. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3263943]

Liquid polymorphism, order-disorder transitions and anomalous behavior: A Monte Carlo study of the Bell-Lavis model for water

The Bell-Lavis model for liquid water is investigated through numerical simulations. The lattice-gas model on a triangular lattice presents orientational states and is known to present a highly bonded low density phase and a loosely bonded high density phase. We show that the model liquid-liquid transition is continuous, in contradiction with mean-field results on the Husimi cactus and from the cluster variational method. We define an order parameter which allows interpretation of the transition as an order-disorder transition of the bond network. Our results indicate that the order-disorder transition is in the Ising universality class. Previous proposal of an Ehrenfest second order transition is discarded. A detailed investigation of anomalous properties has also been undertaken. The line of density maxima in the HDL phase is stabilized by fluctuations, absent in the mean-field solution. (C) 2009 American Institute of Physics. [doi:10.1063/1.3253297]

Thermodynamic origin of cooperativity in actomyosin interactions: The coupling of short-range interactions with actin bending stiffness in an Ising-like model

We present Monte Carlo simulations for a molecular motor system found in virtually all eukaryotic cells, the acto-myosin motor system, composed of a group of organic macromolecules. Cell motors were mapped to an Ising-like model, where the interaction field is transmitted through a tropomyosin polymer chain. The presence of Ca(2+) induces tropomyosin to block or unblock binding sites of the myosin motor leading to its activation or deactivation. We used the Metropolis algorithm to find the transient and the equilibrium states of the acto-myosin system composed of solvent, actin, tropomyosin, troponin, Ca(2+), and myosin-S1 at a given temperature, including the spatial configuration of tropomyosin on the actin filament surface. Our model describes the short- and long-range cooperativity during actin-myosin binding which emerges from the bending stiffness of the tropomyosin complex. We found all transition rates between the states only using the interaction energy of the constituents. The agreement between our model and experimental data also supports the recent theory of flexible tropomyosin.

The isotropic nuclear magnetic shielding constants of acetone in supercritical water: A sequential Monte Carlo/quantum mechanics study including solute polarization

The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acetone in water at supercritical (P=340.2 atm and T=673 K) and normal water conditions have been studied theoretically using Monte Carlo simulation and quantum mechanics calculations based on the B3LYP/6-311++G(2d,2p) method. Statistically uncorrelated configurations have been obtained from Monte Carlo simulations with unpolarized and in-solution polarized solute. The results show that solvent effects on the shielding constants have a significant contribution of the electrostatic interactions and that quantitative estimates for solvent shifts of shielding constants can be obtained modeling the water molecules by point charges (electrostatic embedding). In supercritical water, there is a decrease in the magnitude of sigma((13)C) but a sizable increase in the magnitude of sigma((17)O) when compared with the results obtained in normal water. It is found that the influence of the solute polarization is mild in the supercritical regime but it is particularly important for sigma((17)O) in normal water and its shielding effect reflects the increase in the average number of hydrogen bonds between acetone and water. Changing the solvent environment from normal to supercritical water condition, the B3LYP/6-311++G(2d,2p) calculations on the statistically uncorrelated configurations sampled from the Monte Carlo simulation give a (13)C chemical shift of 11.7 +/- 0.6 ppm for polarized acetone in good agreement with the experimentally inferred result of 9-11 ppm. (C) 2008 American Institute of Physics.

Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach

The electronic properties of liquid ammonia are investigated by a sequential molecular dynamics/quantum mechanics approach. Quantum mechanics calculations for the liquid phase are based on a reparametrized hybrid exchange-correlation functional that reproduces the electronic properties of ammonia clusters [(NH(3))(n); n=1-5]. For these small clusters, electron binding energies based on Green's function or electron propagator theory, coupled cluster with single, double, and perturbative triple excitations, and density functional theory (DFT) are compared. Reparametrized DFT results for the dipole moment, electron binding energies, and electronic density of states of liquid ammonia are reported. The calculated average dipole moment of liquid ammonia (2.05 +/- 0.09 D) corresponds to an increase of 27% compared to the gas phase value and it is 0.23 D above a prediction based on a polarizable model of liquid ammonia [Deng , J. Chem. Phys. 100, 7590 (1994)]. Our estimate for the ionization potential of liquid ammonia is 9.74 +/- 0.73 eV, which is approximately 1.0 eV below the gas phase value for the isolated molecule. The theoretical vertical electron affinity of liquid ammonia is predicted as 0.16 +/- 0.22 eV, in good agreement with the experimental result for the location of the bottom of the conduction band (-V(0)=0.2 eV). Vertical ionization potentials and electron affinities correlate with the total dipole moment of ammonia aggregates. (c) 2008 American Institute of Physics.

Use of correlated potential harmonic basis functions for the description of the (4)He trimer and small clusters

A correlated many-body basis function is used to describe the (4)He trimer and small helium clusters ((4)HeN) with N = 4-9. A realistic helium dimer potential is adopted. The ground state results of the (4)He dimer and trimer are in close agreement with earlier findings. But no evidence is found for the existence of Efimov state in the trimer for the actual (4)He-(4)He interaction. However, decreasing the potential strength we calculate several excited states of the trimer which exhibit Efimov character. We also solve for excited state energies of these clusters which are in good agreement with Monte Carlo hyperspherical description. (C) 2011 American Institute of Physics. [doi:10.1063/1.3583365]

On the mixing property for a class of states of relativistic quantum fields

Let omega be a factor state on the quasilocal algebra A of observables generated by a relativistic quantum field, which, in addition, satisfies certain regularity conditions [satisfied by ground states and the recently constructed thermal states of the P(phi)(2) theory]. We prove that there exist space- and time-translation invariant states, some of which are arbitrarily close to omega in the weak * topology, for which the time evolution is weakly asymptotically Abelian. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3372623]

Effect of weak dipolar interaction on the magnetic properties of Ni nanoparticles assembly analyzed with different protocols

The effect of weak dipolar interactions (DIs) between Ni nanoparticles (NPs) in samples with different Ni concentrations was investigated by performing a detailed characterization of their structural and magnetic properties. From the determination of several physical parameters of Ni NP assemblies, it was found that the ac and dc magnetic susceptibility measurements are valuable for identifying the DIs between NPs while hysteresis loops measurements showed to be very insensitive, provided that the strength of the DI field is much smaller than the maximum coercive field. Therefore, the sensitivity of the observed static and dynamical magnetic properties to the effect of weak DI depends on the measurement protocols used. (C) 2011 American Institute of Physics. [doi:10.1063/1.3556767]

Increase in the magnitude of the energy barrier distribution in Ni nanoparticles due to dipolar interactions

The energy barrier distribution E(b) of five samples with different concentrations x of Ni nanoparticles using scaling plots from ac magnetic susceptibility data has been determined. The scaling of the imaginary part of the susceptibility chi""(v, T) versus T ln (iota t/tau(0)) remains valid for all samples, which display Ni nanoparticles with similar shape and size. The mean value < E(b)> increases appreciably with increasing x, or more appropriately with increasing dipolar interactions between Ni nanoparticles. We argue that such an increase in < E(b)> constitutes a powerful tool for quality control in magnetic recording media technology where the dipolar interaction plays an important role. (c) 2011 American Institute of Physics. [doi: 10.1063/1.3533911]