A citation analysis of the Cambridge Crystallographic Data Centre

Citation analysis has been widely used to quantify the influence of research articles on the development of science. This paper reports a citation analysis of ten highly cited papers associated with the Cambridge Crystallographic Data Centre (CCDC), covering the variation of citation with time, the journals in which citations occur, and the types of organization and the geographic regions that use the Cambridge Structural Database. The ten most highly cited papers, comprising four database descriptions (CSD), two geometrical tabulations (TAB) and four basic research papers (RES), received a total of 8494 citations over the period 1981-1998, with more than half of these citations occurring in the literature published from 1995 onwards. The high citation rates of the database descriptions (3573 of 8494) indicate the value of crystallographic data. However, the large number of citations of the geometrical tables (3172) and the research papers (1767) indicate that this value resides not just in the raw data held in the Cambridge Structural Database, but also in the structural knowledge that can be derived from it. In the most recent years covered by the analysis (1995-1998), these ten CCDC publications have received more than 1000 citations per annum (CSD 507, TAB 398 and RES 153 citations per annum) and the detailed analysis shows that these papers, and the data that they discuss, are used not only by crystallographers but also by researchers across the entire range of the chemical sciences

Nonmonotonic dependence of the absolute entropy on temperature in supercooled Stillinger-Weber silicon

Using a recently developed thermodynamic integration method, we compute the precise values of the excess Gibbs free energy (G^e) of the high density liquid (HDL) phase with respect to the crystalline phase at different temperatures (T) in the supercooled region of the Stillinger-Weber (SW) silicon [F. H. Stillinger and T. A. Weber, Phys. Rev. B. 32, 5262 (1985)]. Based on the slope of G^e with respect to T, we find that the absolute entropy of the HDL phase increases as its enthalpy changes from the equilibrium value at T \ge 1065 K to the value corresponding to a non-equilibrium state at 1060 K. We find that the volume distribution in the equilibrium HDL phases become progressively broader as the temperature is reduced to 1060 K, exhibiting van-der-Waals (VDW) loop in the pressure-volume curves. Our results provides insight into the thermodynamic cause of the transition from the HDL phase to the low density phases in SW silicon, observed in earlier studies near 1060 K at zero pressure.Comment: This version is accepted for publication in Journal of Statistical Physics (11 figures, 1 table

Influence of intensive melt shearing on the microstructure and mechanical properties of an Al-Mg alloy with high added impurity content

The official published version can be accessed from the link below - Copyright @ The Minerals, Metals & Materials Society and ASM International 2011We have investigated the influence of melt conditioning by intensive shearing on the mechanical behavior and microstructure of Al-Mg-Mn-Fe-Cu-Si alloy sheet produced from a small book mold ingot with high added impurity content. The melt conditioned ingot has fine grains throughout its cross section, whereas a conventionally cast ingot, without melt shearing, has coarser grains and shows a wider variation of grain size. Both needle-shaped and coarse Chinese script iron bearing intermetallic particles are found in the microstructure at the center of the conventionally processed ingot, but for the melt conditioned ingot, only fine Chinese script intermetallic particles are observed. In addition to the iron bearing intermetallics, Mg2Si particles are also observed. The ingots were rolled to thin sheet and solution heat treated (SHT). During rolling, the iron-based intermetallics and Mg2Si particles are broken and aligned along the rolling direction. Yield strength (YS), ultimate tensile strength (UTS), and elongation of the intensively melt sheared and processed sheet are all improved compared to the conventionally cast and processed sheet. Fractographic analysis of the tensile fracture surfaces shows that the clustered and coarse iron bearing intermetallic particles are responsible for the observed reduction in mechanical properties of the conventionally cast sheet. We have shown that by refining the initial microstructure of the ingot by intensive shear melt conditioning, it is possible to achieve improved mechanical properties at the final sheet gage of an AlMgMn alloy with a high content of impurities.This study is under the Technology Strategy Board funded REALCAR projec

Parallelization of the discrete gradient method of non-smooth optimization and its applications

We investigate parallelization and performance of the discrete gradient method of nonsmooth optimization. This derivative free method is shown to be an effective optimization tool, able to skip many shallow local minima of nonconvex nondifferentiable objective functions. Although this is a sequential iterative method, we were able to parallelize critical steps of the algorithm, and this lead to a significant improvement in performance on multiprocessor computer clusters. We applied this method to a difficult polyatomic clusters problem in computational chemistry, and found this method to outperform other algorithms. <br /

HI in the Outskirts of Nearby Galaxies

The HI in disk galaxies frequently extends beyond the optical image, and can trace the dark matter there. I briefly highlight the history of high spatial resolution HI imaging, the contribution it made to the dark matter problem, and the current tension between several dynamical methods to break the disk-halo degeneracy. I then turn to the flaring problem, which could in principle probe the shape of the dark halo. Instead, however, a lot of attention is now devoted to understanding the role of gas accretion via galactic fountains. The current $\rm \Lambda$ cold dark matter theory has problems on galactic scales, such as the core-cusp problem, which can be addressed with HI observations of dwarf galaxies. For a similar range in rotation velocities, galaxies of type Sd have thin disks, while those of type Im are much thicker. After a few comments on modified Newtonian dynamics and on irregular galaxies, I close with statistics on the HI extent of galaxies.Comment: 38 pages, 17 figures, invited review, book chapter in "Outskirts of Galaxies", Eds. J. H. Knapen, J. C. Lee and A. Gil de Paz, Astrophysics and Space Science Library, Springer, in pres

Theory and Applications of Non-Relativistic and Relativistic Turbulent Reconnection

Realistic astrophysical environments are turbulent due to the extremely high Reynolds numbers. Therefore, the theories of reconnection intended for describing astrophysical reconnection should not ignore the effects of turbulence on magnetic reconnection. Turbulence is known to change the nature of many physical processes dramatically and in this review we claim that magnetic reconnection is not an exception. We stress that not only astrophysical turbulence is ubiquitous, but also magnetic reconnection itself induces turbulence. Thus turbulence must be accounted for in any realistic astrophysical reconnection setup. We argue that due to the similarities of MHD turbulence in relativistic and non-relativistic cases the theory of magnetic reconnection developed for the non-relativistic case can be extended to the relativistic case and we provide numerical simulations that support this conjecture. We also provide quantitative comparisons of the theoretical predictions and results of numerical experiments, including the situations when turbulent reconnection is self-driven, i.e. the turbulence in the system is generated by the reconnection process itself. We show how turbulent reconnection entails the violation of magnetic flux freezing, the conclusion that has really far reaching consequences for many realistically turbulent astrophysical environments. In addition, we consider observational testing of turbulent reconnection as well as numerous implications of the theory. The former includes the Sun and solar wind reconnection, while the latter include the process of reconnection diffusion induced by turbulent reconnection, the acceleration of energetic particles, bursts of turbulent reconnection related to black hole sources as well as gamma ray bursts. Finally, we explain why turbulent reconnection cannot be explained by turbulent resistivity or derived through the mean field approach.Comment: 66 pages, 24 figures, a chapter of the book "Magnetic Reconnection - Concepts and Applications", editors W. Gonzalez, E. N. Parke

Gravitational Collapse and Disk Formation in Magnetized Cores

We discuss the effects of the magnetic field observed in molecular clouds on the process of star formation, concentrating on the phase of gravitational collapse of low-mass dense cores, cradles of sunlike stars. We summarize recent analytic work and numerical simulations showing that a substantial level of magnetic field diffusion at high densities has to occur in order to form rotationally supported disks. Furthermore, newly formed accretion disks are threaded by the magnetic field dragged from the parent core during the gravitational collapse. These disks are expected to rotate with a sub-Keplerian speed because they are partially supported by magnetic tension against the gravity of the central star. We discuss how sub-Keplerian rotation makes it difficult to eject disk winds and accelerates the process of planet migration. Moreover, magnetic fields modify the Toomre criterion for gravitational instability via two opposing effects: magnetic tension and pressure increase the disk local stability, but sub-Keplerian rotation makes the disk more unstable. In general, magnetized disks are more stable than their nonmagnetic counterparts; thus, they can be more massive and less prone to the formation of giant planets by gravitational instability.Comment: Chapter 16 in "Magnetic Fields in Diffuse Media", Springer-Verlag, eds. de Gouveia Dal Pino, E., Lazarian, A., Melioli,

Deconstructing classical water models at interfaces and in bulk

Using concepts from perturbation and local molecular field theories of liquids we divide the potential of the SPC/E water model into short and long ranged parts. The short ranged parts define a minimal reference network model that captures very well the structure of the local hydrogen bond network in bulk water while ignoring effects of the remaining long ranged interactions. This deconstruction can provide insight into the different roles that the local hydrogen bond network, dispersion forces, and long ranged dipolar interactions play in determining a variety of properties of SPC/E and related classical models of water. Here we focus on the anomalous behavior of the internal pressure and the temperature dependence of the density of bulk water. We further utilize these short ranged models along with local molecular field theory to quantify the influence of these interactions on the structure of hydrophobic interfaces and the crossover from small to large scale hydration behavior. The implications of our findings for theories of hydrophobicity and possible refinements of classical water models are also discussed