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

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

Microwave nondestructive testing techniques for large solid propellant rocket engine

Money and credit in economic expansion

Bank loans ; Money supply ; Bank reserves

Commercial Agriculture in the Western Cape: Macroeconomic Analysis with a Social Accounting Matrix

A social accounting matrix was developed for the Western Cape to meet growing needs for quantitative analysis of the agricultural sector. Twenty-five farm commodities and seven agribusinesses are explicitly included in the model. The coloured and black populations dominate provincial expenditure on fresh and processed farm commodities, suggesting that future demand growth depends on income increases among these household groups. In the aggregate, agriculture’s contributions to job creation, value added and government revenue significantly exceed those of the nonagricultural sectors; agribusiness exceeds other nonagricultural sectors because of their backward links to production agriculture. Within agriculture, horticulture and livestock subsectors make the most significant contributions to the macro economy. Similar patterns are found with respect to generating household incomes, and in the equality with which such incomes are distributed. Household economic behaviour is explicit. Spending by the poor is found to be more labour intensive than spending by the rich, and generates greater impacts on value added (GGP), gross operating surplus and the demand for most farm and non-farm commodities. A composite ranking of macroeconomic contributions to development is constructed. Nine horticultural enterprises and broilers comprise the ten top sectors.Farm Management,

Experiences with Flow-direction Instruments

The method of recording the direction of flows on the basis of the hydrodynamic zero-point measurement has now reached a certain limit, in spite of the good results achieved. While the available flow-direction devices are accurate enough for many purposes, they are all insufficient for perfectly exact prediction of the flow direction. The next problem will be to achieve a point-by point flow-direction record, whereby the test procedure must be simplified, accelerated, and the degree of accuracy of the test data improved

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

Towards computational insights into the large-scale structure of spin foams

Understanding the large-scale physics is crucial for the spin foam approach to quantum gravity. We tackle this challenge from a statistical physics perspective using simplified, yet feature-rich models. In particular, this allows us to explicitly answer whether broken symmetries will be restored by renormalization: We observe a weak phase transition in both Migdal-Kadanoff and tensor network renormalization. In this work we give a concise presentation of the concepts, results and promises of this new direction of research

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&