Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane

We have performed a detailed analysis of water clustering and percolation in hydrated Nafion configurations generated by classical molecular dynamics simulations. Our results show that at low hydration levels H2O molecules are isolated and a continuous hydrogen-bonded network forms as the hydration level is increased. Our quantitative analysis has established a hydration level (λ) between 5 and 6 H2O/SO3− as the percolation threshold of Nafion. We have also examined the effect of such a network on proton transport by studying the structural diffusion of protons using the quantum hopping molecular dynamics method. The mean residence time of the proton on a water molecule decreases by 2 orders of magnitude when the λ value is increased from 5 to 15. The proton diffusion coefficient in Nafion at a λ value of 15 is about 1.1 × 10−5 cm2/s in agreement with experiment. The results provide quantitative atomic-level evidence of water network percolation in Nafion and its effect on proton conductivity

Exact norm-conserving stochastic time-dependent Hartree-Fock

We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise-interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method we calculate the low energy spectrum of Helium. An extension of the method to bosons is outlined.Comment: 21 pages, 3 figures, LaTeX fil

MHz Unidirectional Rotation of Molecular Rotary Motors

A combination of cryogenic UV-vis and CD spectroscopy and transient absorption spectroscopy at ambient temperature is used to study a new class of unidirectional rotary molecular motors. Stabilization of unstable intermediates is achieved below 95 K in propane solution for the structure with the fastest rotation rate, and below this temperature measurements on the rate limiting step in the rotation cycle can be performed to obtain activation parameters. The results are compared to measurements at ambient temperature using transient absorption spectroscopy, which show that behavior of these motors is similar over the full temperature range investigated, thereby allowing a maximum rotation rate of 3 MHz at room temperature under suitable irradiation conditions

Kinetics of photoinduced ordering in azo-dye films: two-state and diffusion models

We study the kinetics of photoinduced ordering in the azo-dye SD1 photoaligning layers and present the results of modeling performed using two different phenomenological approaches. A phenomenological two state model is deduced from the master equation for an ensemble of two-level molecular systems. Using an alternative approach, we formulate the two-dimensional (2D) diffusion model as the free energy Fokker-Planck equation simplified for the limiting regime of purely in-plane reorientation. The models are employed to interpret the irradiation time dependence of the absorption order parameters extracted from the available experimental data by using the exact solution to the light transmission problem for a biaxially anisotropic absorbing layer. The transient photoinduced structures are found to be biaxially anisotropic whereas the photosteady and the initial states are uniaxial.Comment: revtex4, 34 pages, 9 figure

Block Entanglement Entropy of Ground States with Long-Range Magnetic Order

In this paper we calculate the block entanglement entropies of spin models whose ground states have perfect antiferromagnetic or ferromagnetic long-range order. In the latter case the definition of entanglement entropy is extended to properly take into account the ground state degeneracy. We find in both cases the entropy grows logarithmically with the block size. Implication of our results on states with general long-range order will be discussed.Comment: 9 pages, 5 figure

Statistical approach for unpolarized fragmentation functions for the octet baryons

A statistical model for the parton distributions in the nucleon has proven its efficiency in the analysis of deep inelastic scattering data, so we propose to extend this approach to the description of unpolarized fragmentation functions for the octet baryons. The characteristics of the model are determined by using some data on the inclusive production of proton and $\Lambda$ in unpolarized deep inelastic scattering and a next-to-leading analysis of the available experimental data on the production of unpolarized octet baryons in $e^+e^-$ annihilation. Our results show that both parton distributions and fragmentation functions are compatible with the statistical approach, in terms of a few free parameters, whose interpretation will be discussed.Comment: 14 pages, 7 eps figures, to appear in Phys. Rev.

Ion irradiation damage in ilmenite at 100 K

A natural single crystal of ilmenite (FeTiO{sub 3}) was irradiated at 100 K with 200 keV Ar{sup 2+}. Rutherford backscattering spectroscopy and ion channeling with MeV He{sup +} ions were used to monitor damage accumulation in the surface region of the implanted crystal. At an irradiation fluence of 1 {times} 10{sup 15} Ar{sup 2+} cm{sup {minus}2}, considerable near-surface He{sup +} ion dechanneling was observed, to the extent that ion yield from a portion of the aligned crystal spectrum reached the yield level of a random spectrum. This observation suggests that the near-surface region of the crystal was amorphized by the implantation. Cross-sectional transmission electron microscopy and electron diffraction on this sample confirmed the presence of a 150 nm thick amorphous layer. These results are compared to similar investigations on geikielite (MgTiO{sub 3}) and spinel (MgAl{sub 2}O{sub 4}) to explore factors that may influence radiation damage response in oxides

Induced pseudoscalar coupling of the proton weak interaction

The induced pseudoscalar coupling $g_p$ is the least well known of the weak coupling constants of the proton's charged--current interaction. Its size is dictated by chiral symmetry arguments, and its measurement represents an important test of quantum chromodynamics at low energies. During the past decade a large body of new data relevant to the coupling $g_p$ has been accumulated. This data includes measurements of radiative and non radiative muon capture on targets ranging from hydrogen and few--nucleon systems to complex nuclei. Herein the authors review the theoretical underpinnings of $g_p$, the experimental studies of $g_p$, and the procedures and uncertainties in extracting the coupling from data. Current puzzles are highlighted and future opportunities are discussed.Comment: 58 pages, Latex, Revtex4, prepared for Reviews of Modern Physic