First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Mathematical symbols and computing methods in high dimensional biomimetic informatics and their applications

High dimensional biomimetic informatics (HDBI) is a novel theory of informatics developed in recent years. Its primary object of research is points in high dimensional Euclidean space, and its exploratory and resolving procedures are based on simple geometric computations. However, the mathematical descriptions and computing of geometric objects are inconvenient because of the characters of geometry. With the increase of the dimension and the multiformity of geometric objects, these descriptions are more complicated and prolix especially in high dimensional space. In this paper, we give some definitions and mathematical symbols, and discuss some symbolic computing methods in high dimensional space systematically from the viewpoint of HDBI. With these methods, some multi-variables problems in high dimensional space can be solved easily. Three detailed algorithms are presented as examples to show the efficiency of our symbolic computing methods: the algorithm for judging the center of a circle given three points on this circle, the algorithm for judging whether two points are on the same side of a hyperplane, and the algorithm for judging whether a point is in a simplex constructed by points in high dimensional space. Two experiments in blurred image restoration and uneven lighting image correction are presented for all these algorithms to show their good behaviors.

Fabrication, thermal stability and mechanical properties of novel composite hardmetals obtained by solid-state reaction and hot-pressing sintering

A novel cemented carbides (W0.7Al0.3)C-0.65-Co with different cobalt contents were prepared by solid-state reaction and hot-pressing technique. Hot-pressing technique as a novel technique was performed to fabricate the bulk bodies of the hard alloys. The novel cemented carbides have superior mechanical properties compared with WC-Co. The density, operate cost of the novel material were lower than WC-Co system. The novel materials were easy to process nanoscale sintering and get the rounded particles in the bulk materials. There is almost no eta-phase in the (W0.7Al0.3)C-0.65-Co cemented carbides system although the carbon deficient get the astonished 35% value.

Calculating the equation of state parameters and predicting the spinodal curve of isotactic polypropylene/poly(ethylene-co-octene) blend by molecular dynamics simulations combined with Sanchez-Lacombe lattice fluid theory

Molecular dynamics simulations are adopted to calculate the equation of state characteristic parameters P*, rho*, and T* of isotactic polypropylene (iPP) and poly(ethylene-co-octene) (PEOC), which can be further used in the Sanchez-Lacombe lattice fluid theory (SLLFT) to describe the respective physical properties. The calculated T* is a function of the temperature, which was also found in the literature. To solve this problem, we propose a Boltzmann fitting of the data and obtain T* at the high-temperature limit. With these characteristic parameters, the pressure-volume-temperature (PVT) data of iPP and PEOC are predicted by the SLLFT equation of state. To justify the correctness of our results, we also obtain the PVT data for iPP and PEOC by experiments. Good agreement is found between the two sets of data. By integrating the Euler-Lagrange equation and the Cahn-Hilliard relation, we predict the density profiles and the surface tensions for iPP and PEOC, respectively. Furthermore, a recursive method is proposed to obtain the characteristic interaction energy parameter between iPP and PEOC. This method, which does not require fitting to the experimental phase equilibrium data, suggests an alternative way to predict the phase diagrams that are not easily obtained in experiments.

High resolution solid-state NMR and DSC study of poly(ethylene glycol) silicate hybrid materials via sol-gel process

Hybrid materials incorporating poly(ethylene glycol) (PEG) with tetraethoxysilane (TEOS) via a sol-gel process were studied for a wide range of compositions of PEG by DSC and high resolution solid-state C-13- and Si-29-NMR spectroscopy. The results indicate that the microstructure of the hybrid materials and the crystallization behavior of PEG in hybrids strongly depend on the relative content of PEG. With an increasing content of PEG, the microstructure of hybrid materials changes a lot, from intimate mixing to macrophase separation. It is found that the glass transition temperatures (T-g) (around 373 K) of PEG homogeneously embedded in a silica network are much higher than that (about 223 K) of pure PEG and also much higher in melting temperatures T-m (around 323 K) than PEG crystallites in heterogeneous hybrids. Meanwhile, the lower the PEG content, the more perfect the silica network, and the higher the T-g of PEG embedded in hybrids. An extended-chain structure of PEG was supposed to be responsible for the unusually high T-g of PEG. Homogeneous PEG-TEOS hybrids on a molecular level can be obtained provided that the PEG. content in the hybrids is less than 30% by weight. (C) 1998 John Wiley & Sons, Inc.

A HIGH-RESOLUTION SOLID-STATE NMR AND DSC STUDY OF MISCIBILITY AND CRYSTALLIZATION BEHAVIOR OF POLY(VINYL ALCOHOL)/POLY(N-VINYL-2-PYRROLIDONE) BLENDS

Blends of crystallizable poly(vinyl alcohol) (PVA) with poly(N-vinyl-2-pyrrolidone) (PVPy) were studied by C-13 cross-polarization/magic angle spinning (CP/MAS) n.m.r. and d.s.c. The C-13 CP/MAS spectra show that the blends were miscible on a molecular level over the whole composition range studied, and that the intramolecular hydrogen bonds of PVA were broken and intermolecular hydrogen bonds between PVA and PVPy formed when the two polymers were mixed. The results of a spin-lattice relaxation study indicate that blending of the two polymers reduced the average intermolecular distance and molecular motion of each component, even in the miscible amorphous phase, and that addition of PVPy into PVA has a definite effect on the crystallinity of PVA in the blends over the whole composition range, yet there is still detectable crystallinity even when the PVPy content is as high as 80 wt%. These results are consistent with those obtained from d.s.c. studies.

Factors That Can Undermine the Psychological Benefits of Coastal Environments: Exploring the Effect of Tidal State, Presence, and Type of Litter

The beneficial effects of blue environments have been well documented; however, we do not know how marine litter might modify these effects. Three studies adopted a picture-rating task to examine the influence of litter on preference, perceived restorative quality, and psychological impacts. Photographs varied the presence of marine litter (Study 1) and the type of litter (Studies 2 and 3). The influence of tide and the role of connectedness were also explored. Using both quantitative and qualitative methods, it was shown that litter can undermine the psychological benefits that the coast ordinarily provides, thus demonstrating that, in addition to environmental costs of marine litter, there are also costs to people. Litter stemming from the public had the most negative impact. This research extends our understanding of the psychological benefits from natural coastal environments and the threats to these benefits from abundant and increasing marine litter

New Ways of Looking at the State Apparatus and the State Archive in Nineteenth Century Ireland: Curiosities from that Phonetic Museum - Royal Irish Constabulary Reports and their Political Uses, 1879-91

This essay seeks to contextualise the intelligence work of the Royal Irish Constabulary, particularly in the 1880s, in terms of the wider British and imperial practice and, as a corollary, to reflect upon aspects of the structure of the state apparatus and the state archive in Ireland since the Union. The author contrasts Irish and British police and bureaucratic work and suggests parallels between Ireland and other imperial locations, especially India. This paper also defines the narrowly political, indeed partisan, uses to which this intelligence was put, particularly during the Special Commission of 1888 on 'Parnellism and crime', when governmentheld police records were made available to counsel for The Times. By reflecting on the structure of the state apparatus and its use in this instance, the author aims to further the debate on the governance of nineteenth-century Ireland and to explore issues of colonial identity and practice. The line of argument proposed in this essay is prefigured in Margaret O'Callaghan, British high politics and a nationalist Ireland: criminality, land and the law under Forster and Balfour (Cork, 199

The State, Compartmentalization and the Turn to Local Community: A Critique of the Political Thought of Alasdair MacIntyre

Alasdair MacIntyre condemns modern politics, specifically liberalism and the institutions of the liberal state, as irredeemably fallen. His core argument is that the liberal state encourages a disempowering ‘compartmentalization’ of people’s everyday roles and activities that undermines the intersubjective conditions of human flourishing. MacIntyre’s alternative is an Aristotelian politics centred on the notion of “practice.” Defined by justice and solidarity, this politics can only be realized, he claims, within local communities which oppose and resist the dictates of the administrative state and capitalist market. Here it is argued that MacIntyre’s notion of “practice” represents a compelling ethical-political ideal. However, the belief that this ideal is best realized within local communities is rejected. In privileging local community, MacIntyre relies on a reductive view of modern states and overlooks the institutional conditions of a just polity. Against this, it is argued that a politics of human flourishing cannot succeed without an emancipatory transformation of large-scale, trans-communal institutions, in particular the state.

Charge-state distribution and Doppler effect in an expanding photoionized plasma.

The charge state distributions of Fe, Na, and F are determined in a photoionized laboratory plasma using high resolution x-ray spectroscopy. Independent measurements of the density and radiation flux indicate unprecedented values for the ionization parameter ���¾=20 25 erg cm s-1 under near steady-state conditions. Line opacities are well fitted by a curve-of-growth analysis which includes the effects of velocity gradients in a one-dimensional expanding plasma. First comparisons of the measured charge state distributions with x-ray photoionization models show reasonable agreement.