The role of van der Waals interactions in the case of H2 adsorption on ruthenium (0001) surface

Computational material science with the Density Functional Theory (DFT) has recently gained a method for describing, for the first time the non local bonding i.e., van der Waals (vdW) bonding. The newly proposed van der Waals-Density Functional (vdW-DF) is employed here to address the role of non local interactions in the case of H2 adsorption on Ru(0001) surface. The later vdW-DF2 implementation with the DFT code VASP (Vienna Ab-initio Simulation Package) is used in this study. The motivation for studying H2 adsorption on ruthenium surface arose from the interest to hydrogenation processes. Potential energy surface (PES) plots are created for adsorption sites top, bridge, fcc and hcp, employing the vdW-DF2 functional. The vdW-DF yields 0.1 eV - 0.2 eV higher barriers for the dissociation of the H2 molecule; the vdW-DF seems to bind the H2 molecule more tightly together. Furthermore, at the top site, which is found to be the most reactive, the vdW functional suggests no entrance barrier or in any case smaller than 0.05 eV, whereas the corresponding calculation without the vdW-DF does. Ruthenium and H2 are found to have the opposite behaviors with the vdW-DF; Ru lattice constants are overestimated while H2 bond length is shorter. Also evaluation of the CPU time demand of the vdW-DF2 is done from the PES data. From top to fcc sites the vdW-DF computational time demand is larger by 4.77 % to 20.09 %, while at the hcp site it is slightly smaller. Also the behavior of a few exchange correlation functionals is investigated along addressing the role of vdW-DF. Behavior of the different functionals is not consistent between the Ru lattice constants and H2 bond lengths. It is thus difficult to determine the quality of a particular exchange correlation functional by comparing equilibrium separations of the different elements. By comparing PESs it would be computationally highly consuming.

Optical spectroscopy of organic material based on C60

The structure and optical properties of thin films based on C60 materials are studied. Reproducible vacuum method of thin fullerene films production with Cd impurity on Si, glass and mica surfaces is developed. Surface morphology of the films are investigated by AFM and SEM methods. The ab initio quantum - chemical calculations of the geometry, total energy and excited energy states of complex fullerene- cadmium telluride supramolecules are performed. Photoluminescence spectra of composite thin films based on C60 before and after X-ray irradiation were measured. The intensity of additional peaks is defined as the charge composition due to the type of substrate. These results are interpreted as an appearance of the dipole-allowed transitions in the fullerene excited singlet states spectrum cause of an interference with cadmium telluride. X-ray irradiated films were investigated, and additional peaks in photoluminescence spectra were detected. These peaks appear as a result of molecular complexes formation from C60CdTe mixture and dimerization of the films. Density functional B3LYP quantum-chemical calculations for C60CdTe, molecular complexes, (C60)2 and C120O dimers were performed to elucidate some experimental results.

Lihahygienialainsäädännön omavalvontasäädökset ja käytäntö Oy Snellman Ab:n teurastamossa ja leikkaamossa, osa I Osa 1 : Owncontrol directions in meat hygiene legislation and their practical implementation in the slaughterhouse and cutting plant of Snellman Ltd, part I

Summary: Owncontrol directions in meat hygiene legislation and their practical implementation in the slaughterhouse and cutting plant of Snellman Ltd, part I

Uudistumiskykyinen strategian toteuttaminen, case Oy Hartwall Ab

Tutkielman tutkimusongelmana oli, miten organisaatio voi toteuttaa strategiaansa uudistumiskykyisesti. Tutkimusongelmaa tutkittiin kartoittavasti, kuvailevasti ja selittävästi. Tutkimuksessa lähdettiin liikkeelle strategian toteuttamisen teoreettisen tarkastelupohjan rakentamisesta. Strategian toteuttamisen näkökulmat yhdistettiin Ståhlen (1999) kehittämään kolmiulotteiseen tietoympäristömalliin. Tämänsynteesin pohjalta luotiin uudistumiskykyinen strategian toteuttaminen -malli. Mallin perusteella vastattiin tutkimusongelmaan ja ehdotettiin case-yritykselle strategian toteuttamisen kehittämistoimenpiteitä. Tutkielman tutkimusstrategiana käytettiin Survey-tutkimusta. Tällä pyrittiin tutkimaan case-yrityksen myyntiorganisaation uudistumiskyvyn tasoa ja analysoimaanuudistumiskyky -mittauksen tulosten pohjalta organisaation uudistumiskykyistä strategian toteuttamista. Tutkimuksen metodiksi valittiin kyselylomakepohjainen KM-factor¿-mittari. KM-factor¿-mittaus suoritettiin case-yritys Oy Hartwall Ab:ssä kevään 2004 aikana. Mittauksen perusjoukkona oli Oy Hartwall Ab:n myyntiorganisaatio. Mittauksen otoskoko oli N=64, henkilöstö: N=49, johto: N=15. Henkilöstönvastausprosentti oli 71 %:a ja johdon 78 %:a. Kyselylomake oli internet-pohjainen. KM-factor¿-mittauksen tulokset analysoi businessXray Oy. Tutkielman tekijä analysoi KM-factor¿-mittauksen tuloksia hyödyntämällä uudistumiskykyinen strategian toteuttaminen -mallia. Organisaatio voi toteuttaa strategiaansa uudistumiskykyisesti toteuttamalla ja uudistamalla strategiaansa yhtenäisesti strategisen fokuksensa mukaisesti. Tämä onnistuu toteuttamalla strategiaa uudistumiskykyisen strategian toteuttamisen -mallin mukaisesti. Mallia hyödyntämällä organisaation johto kykenee organisoimaanstrategian toteutuksen yrityksen strategisen fokuksen mukaisesti.