Path-integral simulation of ice Ih: The effect of pressure

The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Positive (compression) and negative (tension) pressures have been considered, which allowed us to approach the limits for the mechanical stability of this solid water phase. We have studied the pressure dependence of the crystal volume, bulk modulus, interatomic distances, atomic delocalization, and kinetic energy. The spinodal point at both negative and positive pressures is derived from the vanishing of the bulk modulus. For P < 0, the spinodal pressure changes from -1.38 to -0.73 GPa in the range from 50 to 300 K. At positive pressure the spinodal is associated to ice amorphization, and at low temperatures is found between 1.1 and 1.3 GPa. Quantum nuclear effects cause a reduction of the metastability region of ice Ih.Comment: 12 pages, 9 figure

Dyes removal from water using low cost absorbents

In this study, the removal capacity of low cost adsorbents during the adsorption of Methylene Blue (MB) and Congo Red (CR) at different concentrations (50 and 100mg•L-1) was evaluated. These adsorbents were produced from wood wastes (cedar and teak) by chemical activation (ZnCl2). Both studied materials, Activated Cedar (AC) and activated teak (AT) showed a good fit of their experimental data to the pseudo second order kinetic model and Langmuir isotherms. The maximum adsorption capacities for AC were 2000.0 and 444.4mg•g-1 for MB and CR, respectively, while for AT, maximum adsorption capacities of 1052.6 and 86.4mg•g-1 were found for MB and CR, respectively. © Published under licence by IOP Publishing Ltd

Semiclassical ordering in the large-N pyrochlore antiferromagnet

We study the semiclassical limit of the $Sp(N)$ generalization of the pyrochlore lattice Heisenberg antiferromagnet by expanding about the $N \to \infty$ saddlepoint in powers of a generalized inverse spin. To leading order, we write down an effective Hamiltonian as a series in loops on the lattice. Using this as a formula for calculating the energy of any classical ground state, we perform Monte-Carlo simulations and find a unique collinear ground state. This state is not a ground state of linear spin-wave theory, and can therefore not be a physical (N=1) semiclassical ground state.Comment: 4 pages, 4 eps figures; published versio