The electrostatic charge that is generated when two materials are contacted or rubbed and then separated is a well-known physical process that has been studied for more than 2500 years. Contact electrification occurs in many contexts, both natural and technological. For example, in dust storms the collisions between particles lead to electrostatic charging and in extreme cases, extraordinary lightning displays. In electrophotography, toner particles are intentionally charged to guide their deposition in well-defined patterns. Despite such a long history and so many important consequences, a fundamental understanding of the mechanism behind contact electrification remains elusive. An open question is what type of species are transferred between the surfaces to generate charge—experiments suggest various species ranging from electrons to ions to nanoscopic bits of material, and theoretical work suggests that non-equilibrium states may play an important role. Another open question is the contact electrification that occurs when two insulating materials with identical physical properties touch—since there is no apparent driving force, it is not clear why charge transfer occurs. A third open question involves granular systems—models and experiments have shown that a particle-size dependence for the charging often exists. In this review, we discuss the fundamental aspects of contact electrification and highlight recent research efforts aimed at understanding these open questions.

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Molecular simulations and an energy landscape analysis are used to investigate the effects of shear on aging in a glass. Shear beyond the yield point is shown to change the state of a glass such that it resembles (but is not identical to) a different stage in the aging process. A cycle of large strain rejuvenates the glass by relocating the system to shallower energy minima, while a cycle of small strain overages the glass by relocating the system to deeper energy minima. The balance between overaging and rejuvenation is controlled by how well the glass was initially annealed.

Molecular simulations predict that a first-order amorphous-amorphous transformation occurs in SiO2 under pressure, analogous to the first-order amorphous-amorphous transformation known to occur in H2O. At low temperatures the first-order transformation is kinetically hindered, and an amorphous-amorphous transformation occurs instead by gradual spinodal decomposition at higher pressures. We suggest that previous experiments have observed the spinodal decomposition pathway in SiO2 and that the predicted first-order transformation will be observed in experiments carried out at higher temperatures.

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The exchange energy for pairs of helium and neon atoms was calculated with recently proposed exchange-energy functionals for Hartree-Fock electron densities, and compared with the exact (Hartree-Pock) exchange energy. While all of the functionals calculate the total exchange energies to within 1%, most of the functionals give very poor results for AE, "" the exchange-energy contribution to the interaction energy. At the positions of the energy minima for the atom pairs, most functionals give AE,", in error by over 100%. The reason for the difference in accuracy between the total exchange energy and AE", is that the total exchange energy is dominated by the high density and small gradient regions near the nuclei, while AE, ", is dominated by the low density and large gradient regions between the atoms. We propose an exchange functional which gives good results for both the total exchange energy and AE, ", . We also show that the Lieb-Oxford bound can only be applied globally, and not locally as some investigators have suggested.PACS number(s): 71.45.Gm

Natural porous materials such as bone, wood and pith evolved to maximize modulus for a given density. For these three-dimensional cellular solids, modulus scales quadratically with relative density. But can nanostructuring improve on Nature's designs? Here, we report modulus-density scaling relationships for cubic (C), hexagonal (H) and worm-like disordered (D) nanoporous silicas prepared by surfactant-directed self-assembly. Over the relative density range, 0.5 to 0.65, Young's modulus scales as (density)n where n(C)

Polymerization of benzoxazine resins is indicated by the disappearance of a 960-900 cm band in infrared spectroscopy (IR). Historically, this band was assigned to the C-H out-of-plane bending of the benzene to which the oxazine ring is attached. This study shows that this band is a mixture of the O-C stretching of the oxazine ring and the phenolic ring vibrational modes. Vibrational frequencies of 3-phenyl-3,4-dihydro-2H-benzo[e][1,3]oxazine (PH-a) and 3-(tert-butyl)-3,4-dihydro-2H-benzo[e][1,3]oxazine (PH-t) are compared with isotope-exchanged and all-substituted compounds. Deuterated benzoxazine monomers, N-isotope exchanged benzoxazine monomers, and all-substituted benzoxazine monomers without aromatic C-H groups are synthesized and studied meticulously. The various isotopic-exchanges involved deuteration around the benzene ring of phenol, selective deuteration of each CH in the O-CH-N (2) and N-CH-Ar (4) positions on the oxazine ring, or simultaneous deuteration of both positions. The chemical structures were confirmed by H nuclear magnetic resonance spectroscopy (H NMR). The IR and Raman spectra of each compound are compared. Further analysis of N isotope-exchanged PH-a indicates the influence of the nitrogen isotope on the band position, both experimentally and theoretically. This finding is important for polymerization studies of benzoxazines that utilize vibrational spectroscopy.