A note on the metallization of compressed liquid hydrogen

We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results provide insight into the nature of covalent bonding under extreme conditions. Based on this analysis, we construct a schematic dissociation-metallization phase diagram and suggest experimental approaches that should significantly reduce the pressures necessary for the realization of the elusive metallic phase of hydrogen.Comment: 11 pages, 4 figure

Diffusion Monte Carlo study of the equation of state of solid ortho-D2_2

We present results of Diffusion Monte Carlo calculations for a system of solid ortho-D_2 at different densities, for pressure ranging from 0 up to 350MPa. We compare the equation of state obtained using two of the most used effective intermolecular potentials, i.e. the Silvera--Goldman and the Buck potentials, with experimental data, in order to assess the validity of the model interactions. The Silvera-Goldman potential has been found to provide a satisfactory agreement with experimental results, showing that, as opposed to what recently found for p-H_2, three--body forces can be efficiently accounted for by an effective two--body term.Comment: 11 pages, 4 figure

Structure and phase boundaries of compressed liquid hydrogen

We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this ordering and the structure emerging near the dissociation transition provide an explanation for the sharpness of the molecular-atomic crossover and the concurrent pressure drop at high pressures. Our findings have non-trivial implications for simulations of hydrogen; previous equation of state data for the molecular liquid may require revision. Arguments for the possibility of a $1^{st}$ order liquid-liquid transition are discussed

Diagrammatic quantum field formalism for localized electrons

We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in powers of overlap integrals of single-particle orbitals. This method gives intuitive and practical rules for writing down the expansion to arbitrary order of overlap, and can be applied to any spin configuration and to any dimension. Its applicability for systems with well localized electrons has been illustrated with examples, including the two-dimensional Wigner crystal and spin-singlets in the low-density electron gas.Comment: 13 pages, 0 figure

Self-Motions of General 3-RPR Planar Parallel Robots

This paper studies the kinematic geometry of general 3-RPR planar parallel robots with actuated base joints. These robots, while largely overlooked, have simple direct kinematics and large singularity-free workspace. Furthermore, their kinematic geometry is the same as that of a newly developed parallel robot with SCARA-type motions. Starting from the direct and inverse kinematic model, the expressions for the singularity loci of 3-RPR planar parallel robots are determined. Then, the global behaviour at all singularities is geometrically described by studying the degeneracy of the direct kinematic model. Special cases of self-motions are then examined and the degree of freedom gained in such special configurations is kinematically interpreted. Finally, a practical example is discussed and experimental validations performed on an actual robot prototype are presented

Comet C/2004 Q2 (MACHHOLZ): Parent Volatiles, a Search for Deuterated Methane, and Constraint on the CH4 Spin Temperature

High-dispersion (l/dl ~ 25,000) infrared spectra of Comet C/2004 Q2 (Machholz) were acquired on Nov. 28-29, 2004, and Jan. 19, 2005 (UT dates) with NIRSPEC at the Keck-2 telescope on Mauna Kea. We detected H2O, CH4, C2H2, C2H6, CO, H2CO, CH3OH, HCN, and NH3 and we conducted a sensitive search for CH3D. We report rotational temperatures, production rates, and mixing ratios (with respect to H2O) at heliocentric distances of 1.49 AU (Nov. 2004) and 1.21 AU (Jan. 2005). We highlight three principal results: (1) The mixing ratios of parent volatiles measured at 1.49 AU and 1.21 AU agree within confidence limits, consistent with homogeneous composition in the mean volatile release from the nucleus of C/2004 Q2. Notably, the relative abundance of C2H6/C2H2 is substantially higher than those measured in other comets, while the mixing ratios C2H6/H2O, CH3OH/H2O, and HCN/H2O are similar to those observed in comets, referred to as "organics-normal". (2) The spin temperature of CH4 is > 35-38 K, an estimate consistent with the more robust spin temperature found for H2O. (3) We obtained a 3s upper limit of CH3D/CH4 < 0.020 (D/H < 0.005). This limit suggests that methane released from the nucleus of C/2004 Q2 is not dominated by a component formed in extremely cold (near 10 K) environments. Formation pathways of both interstellar and nebular origin consistent with the measured D/H in methane are discussed. Evaluating the relative contributions of these pathways requires further modeling of chemistry including both gas-phase and gas-grain processes in the natal interstellar cloud and in the protoplanetary disk.Comment: Accepted by The Astrophysical Journa

Hydrogen-Helium Mixtures in the Interiors of Giant Planets

Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and atomic fluid phase of hydrogen with and without the presence of helium for densities between $\rho=0.19$ g$$cm$^{-3}$ and $\rho=0.66$ g$$cm$^{-3}$ and temperatures from $T=500$K to $T=8000 {K}$. Helium has a crucial influence on the ionic and electronic structure of the liquid. Hydrogen molecule bonds are shortened as well as strengthened which leads to more stable hydrogen molecules compared to pure hydrogen for the same thermodynamic conditions. The {\it ab initio} treatment of the mixture enables us to investigate the validity of the widely used linear mixing approximation. We find deviations of up to 8% in energy and volume from linear mixing at constant pressure in the region of molecular dissociation.Comment: 13 pages, 18 figures, submitted to PR

The unusual volatile composition of the Halley-type comet 8P/Tuttle: Addressing the existence of an Inner Oort Cloud

We measured organic volatiles (CH4, CH3OH, C2H6, H2CO), CO, and water in comet 8P/Tuttle, a comet from the Oort cloud reservoir now in a short-period Halley-type orbit. We compare its composition with two other comets in Halley-type orbits, and with comets of the "organics-normal" and "organics-depleted" classes. Chemical gradients are expected in the comet-forming region of the proto-planetary disk, and an individual comet should reflect its specific heritage. If Halley-type comets came from the inner Oort cloud as proposed, we see no common characteristics that could distinguish such comets from those that were stored in the outer Oort cloud.Comment: 14 pages, including 1 figure and 2 Table