Melting of an Anchored Bilayer: Molecular Dynamics Simulations of the Structural Transition in (CnH2n+1NH3)(2)PbI4 (n=12, 14, 16, 18)

The thermally driven Structural phase transition in the organic-inorganic hybrid perovskite (CnH2n+1NH3)(2)PbI4 has been investigated using molecular dynamics (MD) simulations. This system consists of positively charged alkyl-amine chains anchored to a rigid negatively charged PbI4 sheet with the chains organized as bilayers with a herringbone arrangement. Atomistic simulations were performed using ail isothermal-isobaric ensemble over a wide temperature range from 65 to 665 K for different alkyl chain lengths, n = 12, 14, 16, and 18. The simulations are able to reproduce the essential Features of the experimental observations of this system, including the existence of a transition, the linear variation of the transition temperature with alkyl chain length, and the expansion of the bilayer thickness at the transition. By use of the distance fluctuation Criteria, it is Shown that the transition is associated With a Melting of the alkyl chains of the anchored bilayer. Ail analysis of the conformation of the alkyl chains shows increased disorder in the form of gauche defects above due melting transition. Simulations also show that the melting transition is characterized by the complete disappearance of all-trans alkyl chains in the anchored bilayer, in agreement with experimental observations. A conformationally disordered chain has a larger effective cross-sectional area, and above due transition a uniformly tilted arrangement of the anchored chains call no longer be Sustained. At the melt the angular distribution of the orientation of the chains are 110 longer uniform; the chains are splayed allowing for increased space for individual chains of the anchored bilayer. This is reflected in a sharp rise in the ratio of the mean head-to-head to tail-to-tail distance of the chains of the bilayer at the transition resulting in in expansion of the bilayer thickness. The present MD simulations provide a simple explanation as to how changes in conformation of individual alkyl-chains gives rise to the observed increase in the interlayer lattice spacing of (CnH2n+1NH3)(2)PbI4 at the melting transition.

Climatic potential of delta O-18 of Abies spectabilis from the Nepal Himalaya

A 50-year tree-ring delta O-18 chronology of Abies spectabilis growing close to the tree line (3850 m asl) in the Nepal Himalaya is established to explore its dendroclimatic potential. Response function analysis with ambient climatic records revealed that tree-ring delta O-18 is primarily governed by rainfall during the monsoon season (June September), and the regression model accounts for 35% of the variance in rainfall. Extreme dry years identified in instrumental weather data are detected in the delta O-18 chronology. Further, tree-ring delta O-18 is much more sensitive to rainfall fluctuations than other tree-ring parameters such as width and density typically used in dendroclimatology. Correlation analyses with Nino 3.4 SST reveal time-dependent behavior of ENSO-monsoon relationships. (C) 2009 Elsevier GmbH. All rights reserved.

Microstructural Evolution during Laser Resolidification of Fe-18 At. Pct Ge Alloy

The technique of laser resolidification has been used to study the rapid solidification behavior of concentrated Fe-18 at. pct Ge alloy. The microstructural evolution has been studied as a function of scanning rate of laser beam. Scanning electron microscopy (SEM) reveals the formation of a two-layer (designated as "A" and "B") microstructure in the remelted pool. The A layer shows a band consisting of a network of interconnected channels and walls, quite similar to cell walls. The B layer shows dendritic growth. Transmission electron microscopic observations reveal the formation of bcc alpha-FeGe in the B layer. Laser melting has been found to play an important role in formation of the A layer. Microstructural evolution in B has been analyzed using the competitive growth criterion, and formation of bcc alpha-FeGe has been rationalized in the remelted layers.

Publishing in the Networked World: Transforming the Nature of Communication, 14th International Conference on Electronic Publishing 16-18 June 2010, Helsinki, Finland

The title of the 14th International Conference on Electronic Publishing (ELPUB), “Publishing in the networked world: Transforming the nature of communication”, is a timely one. Scholarly communication and scientific publishing has recently been undergoing subtle changes. Published papers are no longer fixed physical objects, as they once were. The “convergence” of information, communication, publishing and web technologies along with the emergence of Web 2.0 and social networks has completely transformed scholarly communication and scientific papers turned to living and changing entities in the online world. The themes (electronic publishing and social networks; scholarly publishing models; and technological convergence) selected for the conference are meant to address the issues involved in this transformation process. We are pleased to present the proceedings book with more than 30 papers and short communications addressing these issues. What you hold in your hands is a by-product and the culmination of almost a Year long work of many people including conference organizers, authors, reviewers, editors and print and online publishers. The ELPUB 2010 conference was organized and hosted by the Hanken School of Economics in Helsinki, Finland. Professors Turid Hedlund of Hanken School of Economics and Yaşar Tonta of Hacettepe University Department of Information Management (Ankara, Turkey) served as General Chair and Program Chair, respectively. We received more than 50 submissions from several countries. All submissions were peer-reviewed by members of an international Program Committee whose contributions proved most valuable and appreciated. The 14th ELPUB conference carries on the tradition of previous conferences held in the United Kingdom (1997 and 2001), Hungary (1998), Sweden (1999), Russia (2000), the Czech Republic (2002), Portugal (2003), Brazil (2004), Belgium (2005), Bulgaria (2006), Austria (2007), Canada (2008) and Italy (2009). The ELPUB Digital Library, http://elpub.scix.net serves as archive for the papers presented at the ELPUB conferences through the years. The 15th ELPUB conference will be organized by the Department of Information Management of Hacettepe University and will take place in Ankara, Turkey, from 14-16 June 2011. (Details can be found at the ELPUB web site as the conference date nears by.) We thank Marcus Sandberg and Hannu Sääskilahti for copyediting, Library Director Tua Hindersson – Söderholm for accepting to publish the online as well as the print version of the proceedings. Thanks also to Patrik Welling for maintaining the conference web site and Tanja Dahlgren for administrative support. We warmly acknowledge the support in organizing the conference to colleagues at Hanken School of Economics and our sponsors.

Structure of 1 lct-Hydroxyeon-1,4,18-trienine-3-one

C21H27NO2, Mr=325.5 , orthorhombic,P21212,, a = 7.516 (2), b = 13.430 (2), c =18.047 (2) A, U= 1821.79 A 3, Z = 4, D x =1.186 Mg m -a, 2(Cu Ka) = 1.5418 A, # = 0.56 mm -1, F(000) = 704, T= 293 K, final R = 0.04 for 1892 reflections with I _> 3a(I). Ring A is planar, and rings B and C adopt a chair conformation. Rings D and E are envelopes, with C(14) and C(17) displaced from their respective planes by 0.643 (3) and 0.482 (3)A. The ring system A/B shows quasi-trans fusion, whilst ring systems B/C and C/D are trans fused about C(8)-C(9) and C(13)-C(14) respectively. The D/E junction shows cis fusion.

The structure of 3[beta],20[alpha]-bis(dimethylamino)pregn-5-en-18-ol

Abstract. C25H44N20 , M r= 388.6, orthorhombic, P21212 I, a = 6.185 (2), b = 18.123 (2), c = 20.852 (2) A, U= 2337.2 A 3, Z = 4, D x = 1.104 Mg m -a, 2(Cu Ka) = 1.5418 A,/~ = 0.47 mm -~, F(000) = 864, T= 293 K. Final R - 0.038 for 1791 reflections with I >_ 3a(I). Rings A and C are in chair conformation. Ring B is in an 8fl,9a-half-chair conformation. Ring D adopts a conformation in between 13fl,14a-half-chair and 13t-envelope. There is a quasitrans fusion of rings A and B, whilst ring systems B/C and C/D are trans fused about the bonds C(8)-C(9)and C(13)-C(14).

Työhön liittyvä kilpailu 18 - 65-vuotiaiden pyhtääläisten kuvaamana

Tutkimuksen kohteena olivat Pyhtään työikäisten asukkaiden näkemykset ja kokemukset työssä esiintyvästä kilpailusta Tutkimusongelma oli työhön liittyvän kilpailun ilmiön hahmottaminen. Tutkimuksen tarkoitus oli valottaa työhön liittyvän kilpailun moninaisuutta antaen esimerkkejä sen eri muodoista, esittäen ajatuksia uusien tulkintojen tekemiselle ja herättäen ideoita kilpailun eri muotojen soveltamiselle työn ja työilmapiirin tutkimuksissa. Tavoitteena oli tutkia haastatteluissa esiintyviä tapoja käsittää työhön liittyvä kilpailu ja sitä, missä määrin eri ammateissa kuvattiin sosiaalista kilpailua verrattuna välineelliseen kilpailuun. Työyhteisöön samastumista tarkasteltiin kilpailun ja koetun oikeudenmukaisuuden näkökulmista. Työn arvostusta käsiteltiin tarkastellen haastateltujen käsitystä ammattinsa yleisestä arvostuksesta sekä haastateltujen omia arvioita ammatistaan, sekä millä tavalla ammattirooli nousi esiin haastateltujen itsen kuvauksissa. Työpaikan ihmissuhteita ja valtaa tarkasteltiin kohdistamalla huomio työtovereiden kanssa toimeen tulemiseen ja työpaikan ihmissuhteiden aiheuttamaan stressiin sekä haastateltujen työssään kokeman oman vaikutusvallan, tasavertaisuuden, epäreiluuden, arvostuksen ja kilpailun määrään. Selvitettiin myös miten vallankäyttöä ja kiusaamista kuvattiin ja millä tavalla vallankäytön ja kiusaamisen katsottiin edesauttavan tavoitteiden saavuttamisessa. Lopuksi tarkastelun kohteina olivat ongelmien käsittely, työssä viihtyminen ja viihtymiseen vaikuttavat seikat. Aineisto kerättiin Pyhtäällä kesällä 2007. Vastaajia oli yhteensä 245 ja vastausprosentti oli 50. Tutkimuksessa mukana olivat kalkki työilmapiiriä ja työpaikan ihmissuhteita koskeviin kysymyksiin vastanneet haastatellut (N = 167). Suurimmaksi osaksi tutkimus oli kuvailevaa, mutta siinä oli myös kvantitatiivista kysymyksenasettelua. Tutkimuksessa käytettiin sekä kvalitatiivisia että kvantitatiivisia analyysimenetelmiä. Puolistrukturoiduissa yksilöhaastatteluissa hyödynnettiin tulkitsevaa fenomenologista analyysia. Kirjattuja avovastauksia tutkittiin luokittavalla ja tulkitsevalla sisällönanalyysilla. Lisäksi laskettiin tilastollisia merkitsevyyksiä Työpaikalla esiintyvä kilpailu nähtiin haastateltujen selonteoissa hyvin moninaisena, sekä myönteisenä että haitallisena. Siihen ymmärrettiin kuuluvan niin resursseihin, työtehtäviin, tuloksiin ja palkkioihin liittyvää välineellistä kilpailua, kuin ihmisten välistä sosiaalista valtataisteluakin. Suhteessa välineelliseen kilpailuun sosiaalista kilpailua kuvattiin eniten hoiva- ja sosiaalialan ammateissa. Suhteessa sosiaaliseen kilpailuun välineellistä kilpailua kuvasivat eniten yrittäjät Vastausten perusteella suun kilpailun määrä korreloi työpaikan ihmissuhteiden aiheuttamaan stressiin, mutta vain silloin, kun kokemus työpaikan oikeudenmukaisuudesta oli matala. Kilpailun eri muotojen (kilpailu omien tavoitteiden saavuttamisesta vs. kilpailu organisaation tavoitteiden saavuttamisesta) väliset yhteydet työyhteisöön samastumiseen eivät aineistossa olleet tilastollisesti merkitseviä. Haastatellun arvio oman ammattinsa arvostuksesta ei myöskään ennustanut haastatellun todennäköisyyttä esittää itsensä ammattikuntansa edustajana avoimen itsen kuvauksen tilanteessa. Koettu oikeudenmukaisuus kuitenkin korreloi työyhteisöön samastumiseen. Mitä oikeudenmukaisempana haastatellut työpaikkaansa pitivät, sitä tärkeämmäksi samastumiskohteeksi he sen tyypillisesti arvioivat. Myös työssä viihtymisen ja työpaikan koetun oikeudenmukaisuuden välinen korrelaatio oli aineistossa voimakas. Lisäksi silloin, kun kokemus oikeudenmukaisuudesta oli matalalla tasolla, oli myös työpaikan ihmissuhteiden aiheuttama stressi yhteydessä vähäiseen työssä viihtymiseen. Tärkeimmät läheet tutkimuksessa olivat: Turner. John C 1975. Social comparison and social identity. Some prospects for intergroup behaviour. European Journal of Social Psychology, 5(1), 5-34. Haslam, S. Alexander 2004. Psychology in organizalions. The social identity approach Second Edition. London: SAGE Publications. Tyler, Tom - Blader. Steven 2000. Cooperation in Groups: Procedural Justice, Social Identity, and Behavioural Engagement. Essays in Social Psychology. Philadelphia: Psychology Press / Taylor & Francis Group. Kantolahti, T. - Tikander, T. 2010. Puheenvuoroja työn kuormittavuudesta. Sosiaali- ja terveysministeriön selvityksiä 2010:17

Solvation and axial ligation properties of (2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenylporphyrinato)zinc(II)

he solvation of (2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenylporphyrinato)zinc(II)[Zn(obtpp)], in twelve different solvents results in large red shifts of the B and Q bands of the porphyrin accompanied by enhanced absorbance ratios of the Q bands. These observations are ascribed to the destabilisation of the highest occupied molecular orbital a2u of the porphyrin arising from a flow of charge from the axial ligand to the porphyrin ring through the zinc(II) ion. The binding constants of adducts of [Zn(obtpp)] with neutral bases have been found to be an order of magnitude greater than those observed for the corresponding adducts of (5,10,15,20-tetraphenylporphyrinato)-zinc and vary in the order piperidine > imidazole > pyridine > 3-methylpyridine > pyridine-3-carbaldehyde. The enhanced binding constants and large spectral shifts are interpreted in terms of the electrophilicity of [Zn(obtpp)] induced by the electron-withdrawing bromine substituents in the porphyrin core. The structure of [Zn(obtpp)(PrCN)2] has been determined; it reveals six-co-ordinated zinc(II) with two long Zn–N distance [2.51(4), 2.59(3)Å]. The porphyrin is non-planar and displays a saddle-shaped conformation.

Formation of a G-quadruplex at the BCL2 major breakpoint region of the t(14;18) translocation in follicular lymphoma

The t(14;18) translocation in follicular lymphoma is one of the most common chromosomal translocations. Most breaks on chromosome 18 are located at the 3'-UTR of the BCL2 gene and are mainly clustered in the major breakpoint region (MBR). Recently, we found that the BCL2 MBR has a non-B DNA character in genomic DNA. Here, we show that single-stranded DNA modeled from the template strand of the BCL2 MBR, forms secondary structures that migrate faster on native PAGE in the presence of potassium, due to the formation of intramolecular G-quadruplexes. Circular dichroism shows evidence for a parallel orientation for G-quadruplex structures in the template strand of the BCL2 MBR. Mutagenesis and the DMS modification assay confirm the presence of three guanine tetrads in the structure. 1H nuclear magnetic resonance studies further confirm the formation of an intramolecular G-quadruplex and a representative model has been built based on all of the experimental evidence. We also provide data consistent with the possible formation of a G-quadruplex structure at the BCL2 MBR within mammalian cells. In summary, these important features could contribute to the single-stranded character at the BCL2 MBR, thereby contributing to chromosomal fragility.

18-Bit binary inductive voltage divider for self balancing ac bridge applications

The constructional details of an 18-bit binary inductive voltage divider (IVD) for a.c. bridge applications is described. Simplified construction with less number of windings, interconnection of winding through SPDT solid state relays instead of DPDT relays, improves reliability of IVD. High accuracy for most precision measurement achieved without D/A converters. The checks for self consistency in voltage division shows that the error is less than 2 counts in 2(18).

Formation of a G-quadruplex at the BCL2 major breakpoint region of the t(14;18) translocation in follicular lymphoma

The t(14;18) translocation in follicular lymphoma is one of the most common chromosomal translocations. Most breaks on chromosome 18 are located at the 3'-UTR of the BCL2 gene and are mainly clustered in the major breakpoint region (MBR). Recently, we found that the BCL2 MBR has a non-B DNA character in genomic DNA. Here, we show that single-stranded DNA modeled from the template strand of the BCL2 MBR, forms secondary structures that migrate faster on native PAGE in the presence of potassium, due to the formation of intramolecular G-quadruplexes. Circular dichroism shows evidence for a parallel orientation for G-quadruplex structures in the template strand of the BCL2 MBR. Mutagenesis and the DMS modification assay confirm the presence of three guanine tetrads in the structure. 1H nuclear magnetic resonance studies further confirm the formation of an intramolecular G-quadruplex and a representative model has been built based on all of the experimental evidence. We also provide data consistent with the possible formation of a G-quadruplex structure at the BCL2 MBR within mammalian cells. In summary, these important features could contribute to the single-stranded character at the BCL2 MBR, thereby contributing to chromosomal fragility.

Conformation and orientation of alkyl chains in the layered organic-inorganic hybrids: (CnH2n+1NH3)(2)PbI4 (n=12,16,18)

Layered organic inorganic hybrids based on perovskite-derived alkylammonium lead halides have been demonstrated as important new materials in the construction of molecular electronic devices. Typical of this class of materials are the single-perovskite slab lead iodides of the general formula (CnH2n+1NH3)(2)PbI4. While for small n, these compounds are amenable to single-crystal structure determination, the increasing degree of disorder in the long chain (n = 12,14...) compounds makes such an analysis difficult. In this study, we use powder X-ray diffraction, and vibrational and C-13 NMR spectroscopies to establish the conformation, orientation and organization of hydrocarbon chains in the series of layered alkylammonium lead iodides (CnH2n+1NH3)(2)PbI4 (n = 12,16,18). We find that the alkyl chains adopt a tilted bilayer arrangement, while the structure of the inorganic layer remains invariant with respect to the value of n. Conformation-sensitive methylene stretching modes in the infrared and Raman spectra, as well as the C-13 NMR spectra indicate that bonds in the methylene chain are in trans configuration. The skeletal modes of the alkyl chain in the Raman spectra establish that there is a high degree of all-trans conformational registry for the values of n studied here. From the orientation dependence of the infrared spectra of crystals of (CnH2n+1NH3)(2)PbI4 ( n = 12,16), we find that the molecular axis of the all-trans alkyl chains are tilted away from the interlayer normal by an angle of 55degrees. This value of this tilt angle is consistent with the dependence of the c lattice expansion as a function of n, as determined from powder X-ray diffraction.

Phase transitions in the anchored organic bilayers of long-chain alkylammonium lead iodides (CnH2n+1NH3)(2)PbI4; n=12, 16, 18

The single perovskite slab alkylammonium lead iodides (CnH2n+1NH3)(2)PbI4, n = 12, 16, 18, display two phase transitions, just above room temperature, associated with changes in the alkylammonium chains. We have followed these two phase transitions using scanning calorimetry, X-ray powder diffraction, and IR and Raman spectroscopies. We find the first phase transition to be associated with symmetry changes arising from a dynamic rotational disordering of the ammonium headgroup of the chain whereas the second transition, the melting of the chains in two dimensions, is characterized by an increased conformational disorder of the methylene units of the alkyl chains. We examine these phase transitions in light of the interesting optical properties of these materials, as well as the relevance of these systems as models for phase transitions in lipid bilayers.