Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers

Both the intermolecular interaction energies and the geometries for M ̄ thiophene, M ̄ pyrrole, M n+ ̄ thiophene, and M n+ ̄ pyrrole ͑with M = Li, Na, K, Ca, and Mg; and M n+ = Li+ , Na+ , K+ , Ca2+, and Mg2+͒ have been estimated using four commonly used density functional theory ͑DFT͒ methods: B3LYP, B3PW91, PBE, and MPW1PW91. Results have been compared to those provided by HF, MP2, and MP4 conventional ab initio methods. The PBE and MPW1PW91 are the only DFT methods able to provide a reasonable description of the M ̄ complexes. Regarding M n+ ̄ ␲ complexes, the four DFT methods have been proven to be adequate in the prediction of these electrostatically stabilized systems, even though they tend to overestimate the interaction energies.

Modelling of iron-filled magneto-active polymers with a dispersed chain-like microstructure

Magneto-active polymers are a class of smart materials commonly manufactured by mixing micron-sized iron particles in a rubber-like matrix. When cured in the presence of an externally applied magnetic field, the iron particles arrange themselves into chain-like structures that lend an overall anisotropy to the material. It has been observed through electron micrographs and X-ray tomographs that these chains are not always perfect in structure, and may have dispersion due to the conditions present during manufacturing or some undesirable material properties. We model the response of these materials to coupled magneto-mechanical loading in this paper using a probability based structure tensor that accounts for this imperfect anisotropy. The response of the matrix material is decoupled from the chain phase, though still being connected through kinematic constraints. The latter is based on the definition of a 'chain deformation gradient' and a 'chain magnetic field'. We conclude with numerical examples that demonstrate the effect of chain dispersion on the response of the material to magnetoelastic loading.

The fleet of the Finska Ångfartygs Aktiebolaget (Finland Steamship Co. Ltd), Helsingfors - [Cover]

Julkaisusta puuttuu s/s Oihonnan pohjapiirustus, sen paikalla on s/s Wellamon pohjapiirustus toiseen kertaan.

Highly textured Sr, Nb, co-doped BiFeO3 thin films grown on SrRuO3/Si substrates by rf-sputtering

In this study, (011)-highly oriented Sr, Nb co-doped BiFeO3 (BFO) thin films were successfully grown on SrRuO3/Si substrates by rf-magnetron sputtering. The presence of parasite magnetic phases was ruled out based on the high resolution x-ray diffraction data. BFO films exhibited a columnar-like grain growth with rms surface roughness values of 5.3 nm and average grain sizes of 65-70 nm for samples with different thicknesses. Remanent polarization values (2Pr) of 54 lC cm 2 at room temperature were found for the BFO films with a ferroelectric behavior characteristic of an asymmetric device structure. Analysis of the leakage mechanisms for this structure in negative bias suggests Schottky injection and a dominant Poole-Frenkel trap-limited conduction at room temperature. Oxygen vacancies and Fe3þ/Fe2þ trap centers are consistent with the surface chemical bonding states analysis from x-ray photoelectron spectroscopy data. The (011)-BFO/ SrRuO3/Si film structure exhibits a strong magnetic interaction at the interface between the multiferroic film and the substrate layer where an enhanced ferromagnetic response at 5 K was observed. Zero-field cooled (ZFC) and field cooled (FC) magnetization curves of this film system revealed a possible spin glass behavior at spin freezing temperatures below 30 K depending on the BFO film thickness.

Challenges in co-operation with Logistics Service Providers

Kiristyvä kilpailu ja korkean teknologian alalle tyypillisten nopeiden suhdannevaihteluiden tuomat haasteet ajavat yrityksiä etsimään uusia kehityskohteita ja kustannussäästöjä. Ydinosaamisen ulkopuolelle kuuluvan osa-alueen ulkoistamisella yritykset hakevat tehokkuutta ja kustannussäästöjä eri toimintoihinsa. Tässä työssä selvitetään tutkittavan yrityksen toteutuneita ulkoistamisprojekteja, niiden tuomia etuja ja haittoja. Tutkimuksen teoriaosuudessa käsitellään yleisesti ulkoistamiseen liittyviä asioita, sekä uppoudutaan erityisesti logistiikan ulkoistamisen tuomiin mahdollisuuksiin ja haasteisiin. Empiirinen osuus käsittää prosessikuvaukset tutkittavan yrityksen logistisista toiminnoista sekä yrityksen toteutuneista ulkoistamisprojekteista. Vertailut -kappaleessa pohditaan mitä logistiikan ulkoistaminen on tarkoittanut sekä kustannus että operatiivisessa mielessä.

Distribution and risk factors for Plasmodium and helminth co-infections: a cross-sectional survey among children in Bagamoyo district, coastal region of Tanzania.

BACKGROUND: Plasmodium and soil transmitted helminth infections (STH) are a major public health problem, particularly among children. There are conflicting findings on potential association between these two parasites. This study investigated the Plasmodium and helminth co-infections among children aged 2 months to 9 years living in Bagamoyo district, coastal region of Tanzania. METHODS: A community-based cross-sectional survey was conducted among 1033 children. Stool, urine and blood samples were examined using a broad set of quality controlled diagnostic methods for common STH (Ascaris lumbricoides, hookworm, Strongyloides stercoralis, Enterobius vermicularis, Trichuris trichura), schistosoma species and Wuchereria bancrofti. Blood slides and malaria rapid diagnostic tests (mRDTs) were utilized for Plasmodium diagnosis. RESULTS: Out of 992 children analyzed, the prevalence of Plasmodium infection was 13% (130/992), helminth 28.5% (283/992); 5% (50/992) had co-infection with Plasmodium and helminth. The prevalence rate of Plasmodium, specific STH and co-infections increased significantly with age (p < 0.001), with older children mostly affected except for S. stercoralis monoinfection and co-infections. Spatial variations of co-infection prevalence were observed between and within villages. There was a trend for STH infections to be associated with Plasmodium infection [OR adjusted for age group 1.4, 95% CI (1.0-2.1)], which was more marked for S. stercoralis (OR = 2.2, 95% CI (1.1-4.3). Age and not schooling were risk factors for Plasmodium and STH co-infection. CONCLUSION: The findings suggest that STH and Plasmodium infections tend to occur in the same children, with increasing prevalence of co-infection with age. This calls for an integrated approach such as using mass chemotherapy with dual effect (e.g., ivermectin) coupled with improved housing, sanitation and hygiene for the control of both parasitic infections.

Characterisation of Hydrophobic Nonfibrous Material and Its Removal From Pulp Suspension

Paperin ja kartongin kierrätys lisääntyy taloudellisten intressien ja ympäristöhygieenisten tavoitteiden takia jatkuvasti. Lisääntyvän kierrätyksen myötä myös paperin ja kartongin epäpuhtauksien määrä kasvaa, mikä huonontaa kierrätysraaka-aineen laatua. Tämän työn tarkoituksena on antaa perustietoa eräästä kartongin päällystyksessä käytettävästä hydrofobisesta materiaalista, epäpuhtaan kartongin kierrätyksestä sekä ongelmista, joita epäpuhtaan kartongin kierrätyksestä syntyy. Kierrätyskuidun fraktiointi on yksinkertainen prosessi aallotuskartongin, testilainerin ja taivekartongin valmistuksessa. Kierrätysprosessin ensisijaisia tehtäviä ovat kuidutus ja epäpuhtauksien poisto sekä näiden epäpuhtauksien vaikutusten eliminointi, jotta kierrätysmassan laatuvaatimukset täyttyvät. Lisääntynyt epäpuhtauksien määrä raaka-aineessa asettaa vaatimuksia lajitteluprosessin kehittämiseksi. Nykyaikaisilla kierrätyslaitoksilla ei pystytä käsittelemään ylettömiä määriä epäpuhtauksia. Epäpuhtaudet aiheuttavat ongelmia ajettavuuteen ja heikentävät tuotteen laatua kierrätysprosessissa. Epäpuhtauksien poistoon on olemassa useita teknisiä ratkaisuja, mutta minkään niistä ei ole todettu täysin poistavan kaikkia ongelmia. Työn kokeellisessa osassa kartongin päällystykseen käytettävää hydrofobista materiaalia analysoitiin erilaisin menetelmin. Tutkittiin myös erilaisten olosuhteiden vaikutusta tämän materiaalin poistoon.

Respecting the deal: Economically sustainable management of open innovation among co-opeting companies

Platforms like eBay allow product seekers and providers to meet and exchange goods. On eBay, consumers can return a product if it does not correspond to expectations; eBay is the third-party firm in charge of assuring that the agreement among seekers and providers will be respected. Who provides the same service for what concerns open innovation, where specifications might not fully defined? This paper describes the business model of an organizational structure to support the elicitation and respect of agreements among agents, who have conflicting interests but that gain from cooperating together. Extending previous studies, our business model takes into account the economic dimensions concerning the needs of knowledge share and mutual control to allow a third-party to sustainably reinforce trust among untrusted partners and to lower their overall relational risk.

Modelling the curing process in magneto-sensitive polymers: Rate-dependence and shrinkage

This paper deals with a phenomenologically motivated magneto-viscoelastic coupled finite strain framework for simulating the curing process of polymers under the application of a coupled magneto-mechanical road. Magneto-sensitive polymers are prepared by mixing micron-sized ferromagnetic particles in uncured polymers. Application of a magnetic field during the curing process causes the particles to align and form chain-like structures lending an overall anisotropy to the material. The polymer curing is a viscoelastic complex process where a transformation from fluid. to solid occurs in the course of time. During curing, volume shrinkage also occurs due to the packing of polymer chains by chemical reactions. Such reactions impart a continuous change of magneto-mechanical properties that can be modelled by an appropriate constitutive relation where the temporal evolution of material parameters is considered. To model the shrinkage during curing, a magnetic-induction-dependent approach is proposed which is based on a multiplicative decomposition of the deformation gradient into a mechanical and a magnetic-induction-dependent volume shrinkage part. The proposed model obeys the relevant laws of thermodynamics. Numerical examples, based on a generalised Mooney-Rivlin energy function, are presented to demonstrate the model capacity in the case of a magneto-viscoelastically coupled load.

The role of intramolecular barriers on the glass transition of polymers: computer simulations versus mode coupling theory

We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are analyzed within the framework of the mode coupling theory (MCT). Critical nonergodicity parameters, critical temperatures, and dynamic exponents are obtained from consistent fits of simulation data to MCT asymptotic laws. The so-obtained MCT λ-exponent increases from standard values for fully flexible chains to values close to the upper limit for stiff chains. In analogy with systems exhibiting higher-order MCT transitions, we suggest that the observed large λ-values arise form the interplay between two distinct mechanisms for dynamic arrest: general packing effects and polymer-specific intramolecular barriers. We compare simulation results with numerical solutions of the MCT equations for polymer systems, within the polymer reference interaction site model (PRISM) for static correlations. We verify that the approximations introduced by the PRISM are fulfilled by simulations, with the same quality for all the range of investigated barrier strength. The numerical solutions reproduce the qualitative trends of simulations for the dependence of the nonergodicity parameters and critical temperatures on the barrier strength. In particular, the increase in the barrier strength at fixed density increases the localization length and the critical temperature. However the qualitative agreement between theory and simulation breaks in the limit of stiff chains. We discuss the possible origin of this feature.

Childhood adversities as specific contributors to the co-occurrence of posttraumatic stress and alcohol use disorders.

There is much evidence that alcohol use disorders (AUD) often co-occur with posttraumatic stress disorders (PTSD), and that the comorbid condition is associated with a more severe clinical profile than that of PTSD without AUD. However, little is known about the role of childhood adversities as specific risk factors for the development of AUD in individuals presenting with PTSD. The aim of the study was to explore whether specific stressors from the spectrum of trauma and childhood adversities contribute to the development of AUD among subjects with PTSD. From a large community sample, of N=140 individuals with PTSD, N=24 (17.14%) received an additional diagnosis of AUD with an onset after the onset of PTSD. Those with comorbid PTSD/AUD and those with PTSD only were compared regarding type and features of their trauma, childhood adversities and psychiatric comorbidity. Compared to PTSD alone, PTSD/AUD was associated with higher levels of stress in terms of childhood adversities; in particular, sexual abuse below the age of 16, but also with having been brought up in a foster home. PTSD/AUD was also associated with an earlier age of adverse events. Treatment of AUD should include standardized assessments of trauma, especially of trauma experienced during childhood.