Structural and thermodynamic properties of different phases of supercooled liquid water.

Computer simulation results are reported for a realistic polarizable potential model of water in the supercooled region. Three states, corresponding to the low density amorphous ice, high density amorphous ice, and very high density amorphous ice phases are chosen for the analyses. These states are located close to the liquid-liquid coexistence lines already shown to exist for the considered model. Thermodynamic and structural quantities are calculated, in order to characterize the properties of the three phases. The results point out the increasing relevance of the interstitial neighbors, which clearly appear in going from the low to the very high density amorphous phases. The interstitial neighbors are found to be, at the same time, also distant neighbors along the hydrogen bonded network of the molecules. The role of these interstitial neighbors has been discussed in connection with the interpretation of recent neutron scattering measurements. The structural properties of the systems are characterized by looking at the angular distribution of neighboring molecules, volume and face area distribution of the Voronoi polyhedra, and order parameters. The cumulative analysis of all the corresponding results confirms the assumption that a close similarity between the structural arrangement of molecules in the three explored amorphous phases and that of the ice polymorphs I(h), III, and VI exists.

Structure of coexisting liquid phases of supercooled water: analogy with ice polymorphs.

The structural changes occurring in supercooled liquid water upon moving from one coexisting liquid phase to the other have been investigated by computer simulation using a polarizable interaction potential model. The obtained results favorably compare with recent neutron scattering data of high and low density water. In order to assess the physical origin of the observed structural changes, computer simulation of several ice polymorphs has also been carried out. Our results show that there is a strict analogy between the structure of various disordered (supercooled) and ordered (ice) phases of water, suggesting that the occurrence of several different phases of supercooled water is rooted in the same physical origin that is responsible for ice polymorphism.

Calculation of metallic and insulating phases of V2O3 by hybrid density functionals.

The electronic structure of vanadium sesquioxide V2O3 in its different phases has been calculated using the screened exchange hybrid density functional. The hybrid functional accurately reproduces the experimental electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. We find that a fully relaxed supercell model of the Cr-doped PI phase based on the corundum structure has a monoclinic-like local strain around the substitutional Cr atoms. This is found to drive the PI-PM transition, consistent with a Peierls-Mott transition. The PI phase has a calculated band gap of 0.15 eV, in good agreement with experiment.

The effects of corona treatment on impact and spreading of ink-jet drops on a polymeric film substrate

The effects of varying corona surface treatment on ink drop impact and spreading on a polymer substrate have been investigated. The surface energy of substrates treated with different levels of corona was determined from static contact angle measurement by the Owens and Wendt method. A drop-on-demand print-head was used to eject 38 μm diameter drops of UV-curable graphics ink travelling at 2.7 m/s on to a flat polymer substrate. The kinematic impact phase was imaged with a high speed camera at 500k frames per second, while the spreading phase was imaged at 20k frames per secoiui. The resultant images were analyzed to track the changes in the drop diameter during the different phases of drop spreading. Further experiments were carried out with white-light intetferometry to accurately measure the final diameter of drops which had been printed on different corona treated substrates and UV cured. The results are correlated to characterize the effects of corona treatment on drop impact behavior and final print quality.

Optical properties of silicon rich oxides

Thermally treated silicon rich oxides (SRO) used as starting material for the fabrication of silicon nanodots represent the basis of tunable bandgap nanostructured materials for optoelectronic and photonic applications. The optical modelization of such materials is of great interest, as it allows the simulation of reflectance and transmittance (R&T) spectra, which is a powerful non destructive tool in the determination of phase modifications (clustering, precipitation of new phases, crystallization) upon thermal treatments. In this paper, we study the optical properties of a variety of as-deposited and furnace annealed SRO materials. The different phases are treated by means of the effective medium approximation. Upon annealing at low temperature, R&T spectra show the precipitation of amorphous silicon nanoparticles, while the crystallization occurring at temperatures higher than 1000 °C is also clearly identified, in agreement with structural results. The existing literature on the optical properties of the silicon nanocrystals is reviewed, with attention on the specificity of the compositional and structural characteristics of the involved material. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Alternating spatial patterns for coordinated group motion

Motivated by recent observations of fish schools, we study coordinated group motion for individuals with oscillatory speed. Neighbors that have speed oscillations with common frequency, amplitude and average but different phases, move together in alternating spatial patterns, taking turns being towards the front, sides and back of the group. We propose a model and control laws to investigate the connections between these spatial dynamics, communication when sensing is range or direction limited, and convergence of coordinated group motions. ©2007 IEEE.

Twisting transition between crystalline and fibrillar phases of aggregated peptides

We study two distinctly ordered condensed phases of polypeptide molecules, amyloid fibrils and amyloidlike microcrystals, and the first-order twisting phase transition between these two states. We derive a single free-energy form which connects both phases. Our model identifies relevant degrees of freedom for describing the collective behavior of supramolecular polypeptide structures, reproduces accurately the results from molecular dynamics simulations as well as from experiments, and sheds light on the uniform nature of the dimensions of different peptide fibrils. © 2012 American Physical Society.