Free energy calculations of elemental sulphur crystals via molecular dynamics simulations

Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a semi-flexible closed chain, with fixed bond lengths and intra-molecular potentials for its bending and torsional angles. The intermolecular potential is of the atom-atom Lennard-Jones type. Two free energy calculation methods were implemented: the accurate thermodynamic integration method proposed by Frenkel and Ladd and an estimation that takes into account the contribution of the zero point energy and the entropy of the crystalline vibrational modes to the free energy of the crystal. The last estimation has the enormous advantage of being easily obtained from a single MD simulation. Here we compare both free energy calculation methods and analyze the reliability of the fast estimation via the vibrational density of states obtained from constrained MD simulations. New results on alpha- and alpha'- S8 crystals are discussedComment: 18 pages, 2 figures, submitted to J. Chem. Phy

Money and credit in economic expansion

Bank loans ; Money supply ; Bank reserves

Microwave Driven Magnetic Plasma Accelerator Studies (CYCLOPS)

A microwave-driven cyclotron resonance plasma acceleration device was investigated using argon, krypton, xenon, and mercury as propellants. Limited ranges of propellant flow rate, input power, and magnetic field strength were used. Over-all efficiencies (including the 65% efficiency of the input polarizer) less than 10% were obtained for specific impulse values between 500 and 1500 sec. Power transfer efficiencies, however, approached 100% of the input power available in the right-hand component of the incident circularly polarized radiation. Beam diagnostics using Langmuir probes, cold gas mapping, r-f mapping and ion energy analyses were performed in conjunction with an engine operating in a pulsed mode. Measurements of transverse electron energies at the position of cyclotron resonant absorption yielded energy values more than an order of magnitude lower than anticipated. The measured electron energies were, however, consistent with the low values of average ion energy measured by retarding potential techniques. The low values of average ion energy were also consistent with the measured thrust values. It is hypothesized that ionization and radiation limit the electron kinetic energy to low-values thus limiting the energy which is finally transferred to the ion. Thermalization by electron-electron collision was also identified as an additional loss mechanism. The use of light alkali metals, which have relatively few low lying energy levels to excite, with the input power to mass ratio selected so as to limit the electron energies to less than the second ionization potential, is suggested. It is concluded, however, that the over-all efficiency for such propellants would be less than 40 per cent

Development of microwave NDT inspection techniques for large solid propellant rocket motors Final report

Microwave nondestructive testing techniques for large solid propellant rocket engine

Back and forth from cool core to non-cool core: clues from radio-halos

X-ray astronomers often divide galaxy clusters into two classes: "cool core" (CC) and "non-cool core" (NCC) objects. The origin of this dichotomy has been the subject of debate in recent years, between "evolutionary" models (where clusters can evolve from CC to NCC, mainly through mergers) and "primordial" models (where the state of the cluster is fixed "ab initio" by early mergers or pre-heating). We found that in a well-defined sample (clusters in the GMRT Radio halo survey with available Chandra or XMM-Newton data), none of the objects hosting a giant radio halo can be classified as a cool core. This result suggests that the main mechanisms which can start a large scale synchrotron emission (most likely mergers) are the same that can destroy CC and therefore strongly supports "evolutionary" models of the CC-NCC dichotomy. Moreover combining the number of objects in the CC and NCC state with the number of objects with and without a radio-halo, we estimated that the time scale over which a NCC cluster relaxes to the CC state, should be larger than the typical life-time of radio-halos and likely shorter than about 3 Gyr. This suggests that NCC transform into CC more rapidly than predicted from the cooling time, which is about 10 Gyr in NCC systems, allowing the possibility of a cyclical evolution between the CC and NCC states.Comment: Accepted for publication in A&

Little evidence for entropy and energy excess beyond r500r_{500} - An end to ICM preheating?

Non-gravitational feedback affects the nature of the intra-cluster medium (ICM). X-ray cooling of the ICM and in situ energy feedback from AGN's and SNe as well as {\it preheating} of the gas at epochs preceding the formation of clusters are proposed mechanisms for such feedback. While cooling and AGN feedbacks are dominant in cluster cores, the signatures of a preheated ICM are expected to be present even at large radii. To estimate the degree of preheating, with minimum confusion from AGN feedback/cooling, we study the excess entropy and non-gravitational energy profiles upto $r_{200}$ for a sample of 17 galaxy clusters using joint data sets of {\it Planck} SZ pressure and {\it ROSAT/PSPC} gas density profiles. The canonical value of preheating entropy floor of $\gtrsim 300$ keV cm$^2$, needed in order to match cluster scalings, is ruled out at $\approx 3\sigma$. We also show that the feedback energy of 1 keV/particle is ruled out at 5.2$\sigma$ beyond $r_{500}$. Our analysis takes both non-thermal pressure and clumping into account which can be important in outer regions. Our results based on the direct probe of the ICM in the outermost regions do not support any significant preheating.Comment: 6 pages, 4 figures, 1 table, Accepted in MNRAS Letter

Excess entropy and energy feedback from within cluster cores up to r200_{200}

We estimate the "non-gravitational" entropy-injection profiles, $\Delta K$, and the resultant energy feedback profiles, $\Delta E$, of the intracluster medium for 17 clusters using their Planck SZ and ROSAT X-Ray observations, spanning a large radial range from $0.2r_{500}$ up to $r_{200}$. The feedback profiles are estimated by comparing the observed entropy, at fixed gas mass shells, with theoretical entropy profiles predicted from non-radiative hydrodynamic simulations. We include non-thermal pressure and gas clumping in our analysis. The inclusion of non-thermal pressure and clumping results in changing the estimates for $r_{500}$ and $r_{200}$ by 10\%-20\%. When clumpiness is not considered it leads to an under-estimation of $\Delta K\approx300$ keV cm$^2$ at $r_{500}$ and $\Delta K\approx1100$ keV cm$^2$ at $r_{200}$. On the other hand, neglecting non-thermal pressure results in an over-estimation of $\Delta K\approx 100$ keV cm$^2$ at $r_{500}$ and under-estimation of $\Delta K\approx450$ keV cm$^2$ at $r_{200}$. For the estimated feedback energy, we find that ignoring clumping leads to an under-estimation of energy per particle $\Delta E\approx1$ keV at $r_{500}$ and $\Delta E\approx1.5$ keV at $r_{200}$. Similarly, neglect of the non-thermal pressure results in an over-estimation of $\Delta E\approx0.5$ keV at $r_{500}$ and under-estimation of $\Delta E\approx0.25$ keV at $r_{200}$. We find entropy floor of $\Delta K\approx300$ keV cm$^2$ is ruled out at $\approx3\sigma$ throughout the entire radial range and $\Delta E\approx1$ keV at more than 3$\sigma$ beyond $r_{500}$, strongly constraining ICM pre-heating scenarios. We also demonstrate robustness of results w.r.t sample selection, X-Ray analysis procedures, entropy modeling etc.Comment: 17 pages, 15 figures, 5 tables, Accepted in MNRA