1,054 research outputs found

    Investigating Rare Events by Transition Interface Sampling

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    We briefly review simulation schemes for the investigation of rare transitions and we resume the recently introduced Transition Interface Sampling, a method in which the computation of rate constants is recast into the computation of fluxes through interfaces dividing the reactant and product state.Comment: 12 pages, 1 figure, contributed paper to the proceedings of NEXT 2003, Second Sardinian International Conference on News and Expectations in Thermostatistics, 21-28 Sep 2003, Cagliari (Italy

    Alien Registration- Voter, Mary A. (Orono, Penobscot County)

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    https://digitalmaine.com/alien_docs/5785/thumbnail.jp

    Inner-complex compounds of alicyclic vic-dioximes

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    Estelle Voter and Henrietta Taylor, interviewed by Albert Michaud, Part 1

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    Estelle Voter and Henrietta Taylor, interviewed by Albert Michaud, December 3, 1993, in Eddington, Maine. For the Islands and Bridges project. The two sisters discuss life on French Island in Old Town, Maine: family relationships and history; children\u27s entertainment; childbirth; schools; 1936 flood; funerals and mourning customs; holidays, especially New Year\u27s Eve, Christmas, Mardi Gras, dating customs; Skin Island; woolen mill; boxing; and blood stoppers. Listen Part 1. mfc_na2782_c1512_01 Part 2. mfc_na2782_c1512_02https://digitalcommons.library.umaine.edu/mf026/1058/thumbnail.jp

    Estelle Voter and Henrietta Taylor, interviewed by Albert Michaud, Part 2

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    Estelle Voter and Henrietta Taylor, interviewed by Albert Michaud, December 3, 1993, in Eddington, Maine. For the Islands and Bridges project. The two sisters discuss life on French Island in Old Town, Maine: family relationships and history; children\u27s entertainment; childbirth; schools; 1936 flood; funerals and mourning customs; holidays, especially New Year\u27s Eve, Christmas, Mardi Gras, dating customs; Skin Island; woolen mill; boxing; and blood stoppers. Listen Part 1. mfc_na2782_c1512_01 Part 2. mfc_na2782_c1512_02https://digitalcommons.library.umaine.edu/mf026/1059/thumbnail.jp

    Structural and energetic properties of nickel clusters: 2≀N≀1502 \le N \le 150

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    The four most stable structures of NiN_N clusters with NN from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our own {\it Aufbau/Abbau} method. A systematic study of energetics, structure, growth, and stability of also larger clusters has been carried through without more or less severe assumptions on the initial geometries in the structure optimization, on the symmetry, or on bond lengths. It is shown that cluster growth is predominantly icosahedral with islandsislands of {\it fcc}, {\it tetrahedral} and {\it decahedral} growth. For the first time in unbiased computations it is found that Ni147_{147} is the multilayer (third Mackay) icosahedron. Further, we point to an enhanced ability of {\it fcc} clusters to compete with the icosahedral and decahedral structures in the vicinity of N=79. In addition, it is shown that conversion from the {\it hcp}/anti-Mackay kind of icosahedral growth to the {\it fcc}/Mackay one occurs within a transition layer including several cluster sizes. Moreover, we present and apply different analytical tools in studying structural and energetic properties of such a large class of clusters. These include means for identifying the overall shape, the occurrence of atomic shells, the similarity of the clusters with, e.g., fragments of the {\it fcc} crystal or of a large icosahedral cluster, and a way of analysing whether the NN-atom cluster can be considered constructed from the (N−1)(N-1)-atom one by adding an extra atom. In addition, we compare in detail with results from chemical-probe experiment. Maybe the most central result is that first for clusters with NN above 80 general trends can be identified.Comment: 37 pages, 11 figure

    Inner-complex compounds of alicyclic vic-dioximes

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    The need for a water-soluble vic-dioxime as an analytical reagent for nickel(II) and palladium(II) ions has long been evident. Thus, a preparation and investigation of some alicyclic vic-dioximes as possible water-soluble reagents was undertaken. Secondly, in order to obtain a better understanding of the structure of the inner-complex compounds that the vic-dioximes form with certain ions, an infrared spectroscopic study of the nature of the hydrogen bonds in these inner-complex compounds was made
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