Experiments with a fully instrumented split Stirling cryocooler

A practical model that can be used to accurately size and optimally split stirling cryocoolers is discussed. A practical model that could be used to extrapolate existing designs to meet different specifications was developed. However, to do this detailed knowledge of the dynamic operating parameters of this type of cryocooler is required. The first stage is to fully instrument a refrigerator so that various dynamic parameters can be measured. The second stage involves the application of these measurements to the design and optimization of a range of coolers

Quasi-classical rate coefficient calculations for the rotational (de)excitation of H2O by H2

The interpretation of water line emission from existing observations and future HIFI/Herschel data requires a detailed knowledge of collisional rate coefficients. Among all relevant collisional mechanisms, the rotational (de)excitation of H2O by H2 molecules is the process of most interest in interstellar space. To determine rate coefficients for rotational de-excitation among the lowest 45 para and 45 ortho rotational levels of H2O colliding with both para and ortho-H2 in the temperature range 20-2000 K. Rate coefficients are calculated on a recent high-accuracy H2O-H2 potential energy surface using quasi-classical trajectory calculations. Trajectories are sampled by a canonical Monte-Carlo procedure. H2 molecules are assumed to be rotationally thermalized at the kinetic temperature. By comparison with quantum calculations available for low lying levels, classical rates are found to be accurate within a factor of 1-3 for the dominant transitions, that is those with rates larger than a few 10^{-12}cm^{3}s^{-1}. Large velocity gradient modelling shows that the new rates have a significant impact on emission line fluxes and that they should be adopted in any detailed population model of water in warm and hot environments.Comment: 8 pages, 2 figures, 1 table (the online material (4 tables) can be obtained upon request to [email protected]

Collisional excitation of singly deuterated ammonia NH2_2D by H2_2

The availability of collisional rate coefficients with H$_2$ is a pre-requisite for interpretation of observations of molecules whose energy levels are populated under non local thermodynamical equilibrium conditions. In the current study, we present collisional rate coefficients for the NH$_2$D / para--H$_2$($J_2 = 0,2$) collisional system, for energy levels up to $J_\tau = 7_7$ ($E_u$$\sim$735 K) and for gas temperatures in the range $T = 5-300$K. The cross sections are obtained using the essentially exact close--coupling (CC) formalism at low energy and at the highest energies, we used the coupled--states (CS) approximation. For the energy levels up to $J_\tau = 4_2$ ($E_u$$\sim$215 K), the cross sections obtained through the CS formalism are scaled according to a few CC reference points. These reference points are subsequently used to estimate the accuracy of the rate coefficients for higher levels, which is mainly limited by the use of the CS formalism. Considering the current potential energy surface, the rate coefficients are thus expected to be accurate to within 5\% for the levels below $J_\tau = 4_2$, while we estimate an accuracy of 30\% for higher levels

Laser-induced electron emission from a tungsten nanotip: identifying above threshold photoemission using energy-resolved laser power dependencies

We present an experiment studying the interaction of a strongly focused 25 fs laser pulse with a tungsten nanotip, investigating the different regimes of laser-induced electron emission. We study the dependence of the electron yield with respect to the static electric field applied to the tip. Photoelectron spectra are recorded using a retarding field spectrometer and peaks separated by the photon energy are observed with a 45 % contrast. They are a clear signature of above threshold photoemission (ATP), and are confirmed by extensive spectrally resolved studies of the laser power dependence. Understanding these mechanisms opens the route to control experiment in the strong-field regime on nanoscale objects.Comment: 9 pages, 6 figure

The IRAM-30m line survey of the Horsehead PDR: III. High abundance of complex (iso-)nitrile molecules in UV-illuminated gas

Complex (iso-)nitrile molecules, such as CH3CN and HC3N, are relatively easily detected in our Galaxy and in other galaxies. We constrain their chemistry through observations of two positions in the Horsehead edge: the photo-dissociation region (PDR) and the dense, cold, and UV-shielded core just behind it. We systematically searched for lines of CH3CN, HC3N, C3N, and some of their isomers in our sensitive unbiased line survey at 3, 2, and 1mm. We derived column densities and abundances through Bayesian analysis using a large velocity gradient radiative transfer model. We report the first clear detection of CH3NC at millimeter wavelength. We detected 17 lines of CH3CN at the PDR and 6 at the dense core position, and we resolved its hyperfine structure for 3 lines. We detected 4 lines of HC3N, and C3N is clearly detected at the PDR position. We computed new electron collisional rate coefficients for CH3CN, and we found that including electron excitation reduces the derived column density by 40% at the PDR position. While CH3CN is 30 times more abundant in the PDR than in the dense core, HC3N has similar abundance at both positions. The isomeric ratio CH3NC/CH3CN is 0.15+-0.02. In the case of CH3CN, pure gas phase chemistry cannot reproduce the amount of CH3CN observed in the UV-illuminated gas. We propose that CH3CN gas phase abundance is enhanced when ice mantles of grains are destroyed through photo-desorption or thermal-evaporation in PDRs, and through sputtering in shocks. (abridged)Comment: Accepted for publication in Astronomy & Astrophysic

Collisional excitation of water by hydrogen atoms

We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the close-coupling formalism, for total energies up to 12 000 cm$^{-1}$. From these calculations, we obtained collisional rate coefficients for the first 45 energy levels of both ortho- and para-H$_2$O and for temperatures in the range T = 5-1500 K. These rate coefficients are subsequently compared to the values previously published for the H$_2$O / He and H$_2$O / H$_2$ collisional systems. It is shown that no simple relation exists between the three systems and that specific calculations are thus mandatory

Rotational Excitation of HC_3N by H_2 and He at low temperatures

Rates for rotational excitation of HC3N by collisions with He atoms and H2 molecules are computed for kinetic temperatures in the range 5-20K and 5-100K, respectively. These rates are obtained from extensive quantum and quasi-classical calculations using new accurate potential energy surfaces (PES)

Atomistic studies of transformation pathways and energetics in plutonium

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating candidate pathways and studying their energetics to garner insight into instabilities and energy barriers. The purpose of this work is to investigate the energetics of two transformation pathways for the delta to alpha' transformation in Pu that were recently proposed [Lookman et al., Phys. Rev. Lett. 100:145504, 2008] on the basis of symmetry. These pathways require the presence of either an intermediate hexagonal closed-packed (hcp) structure or a simple hexagonal (sh) structure. A subgroup of the parent fcc and the intermediate hexagonal structure, which has trigonal symmetry, facilitates the transformation to the intermediate hcp or sh structure. Phonons then break the translational symmetry from the intermediate hcp or sh structure to the final monoclinic symmetry of the alpha' structure. We perform simulations using the modified embedded atom method (MEAM) for Pu to investigate these candidate pathways. Our main conclusion is that the path via hcp is energetically favored and the volume change for both pathways essentially occurs in the second step of the transformation, i.e. from the intermediate sh or hcp to the monoclinic structure. Our work also highlights the deficiency of the current state-of-the-art MEAM potential in capturing the anisotropy associated with the lower symmetry monoclinic structure.Comment: 12 pages, 5 figures, accepted for publication in Philos. Ma

Topological properties of quantum periodic Hamiltonians

We consider periodic quantum Hamiltonians on the torus phase space (Harper-like Hamiltonians). We calculate the topological Chern index which characterizes each spectral band in the generic case. This calculation is made by a semi-classical approach with use of quasi-modes. As a result, the Chern index is equal to the homotopy of the path of these quasi-modes on phase space as the Floquet parameter (\theta) of the band is varied. It is quite interesting that the Chern indices, defined as topological quantum numbers, can be expressed from simple properties of the classical trajectories.Comment: 27 pages, 14 figure

Collisional excitation of doubly and triply deuterated ammonia ND2_2H and ND3_3 by H2_2

The availability of collisional rate coefficients is a prerequisite for an accurate interpretation of astrophysical observations, since the observed media often harbour densities where molecules are populated under non--LTE conditions. In the current study, we present calculations of rate coefficients suitable to describe the various spin isomers of multiply deuterated ammonia, namely the ND$_2$H and ND$_3$ isotopologues. These calculations are based on the most accurate NH$_3$--H$_2$ potential energy surface available, which has been modified to describe the geometrical changes induced by the nuclear substitutions. The dynamical calculations are performed within the close--coupling formalism and are carried out in order to provide rate coefficients up to a temperature of $T$ = 50K. For the various isotopologues/symmetries, we provide rate coefficients for the energy levels below $\sim$ 100 cm$^{-1}$. Subsequently, these new rate coefficients are used in astrophysical models aimed at reproducing the NH$_2$D, ND$_2$H and ND$_3$ observations previously reported towards the prestellar cores B1b and 16293E. We thus update the estimates of the corresponding column densities and find a reasonable agreement with the previous models. In particular, the ortho--to--para ratios of NH$_2$D and NHD$_2$ are found to be consistent with the statistical ratios