Avancerad sökning

Visar resultat 1 - 5 av 37 avhandlingar som matchar ovanstående sökkriterier.

1. 1. Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems

   Författare :Vinicius Vaz da Cruz; Victor Kimberg; Faris Gel'mukhanov; Hans Ågren; Philippe Wernet; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; X-ray absorption; water; methanol; CO; rotational doppler effect; recoil; wave packet; non-Franck-Condon effect; ultra-fast molecular dissociation; potential energy surface; hydrogen bond; liquid; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : This thesis focuses on the role of the nuclear degrees of freedom in X-ray induced molecular processes. An important part of it is devoted to establishing theoretical principles to model and interpret high-resolution resonant X-ray scattering experiments in gases and liquids. LÄS MER

3. 2. Quantum mechanical studies of ionization and electron transfer in diatomic systems : O2 and H+ + H-

   Författare :Michael Stenrup; Hans Ågren; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Biochemistry; Biokemi;

   Sammanfattning :   The present thesis is based upon two papers concerning the core-valence double onization of molecular oxygen and mutual neutralization of H+ and H- ions at low collision energies. The former of these processes has been studied for the first time using a magnetic bottle time-of-ight electron coincidence spectrometer in combination with ab initio electronic structure calculations. LÄS MER

4. 3. Water in and on ionic materials : Structure, energetics, and vibrations

   Författare :Getachew Kebede; Kersti Hermansson; Marie-Pierre Gaigeot; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; dispersion interactions; OH stretching frequency; electric field; dipole moment; Hydrogen bond; ionic surfaces; ionic hydrates;

   Sammanfattning : Many chemical and physical phenomena in nature, in industrial processes, and in our daily lives take place at water/solid interfaces. The aim of this thesis is to further our knowledge of such processes at a molecular level. LÄS MER

5. 4. Computational Modelling of Organic Bioelectronic Devices and Materials

   Författare :Najmeh Delavari; Igor Zozoulenko; Mathieu Linares; Brett Savoie; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   Sammanfattning : Bioelectronics being the intersection field between electronics and biology, aims to investigate the transduction between electronic signals and ionic signals within a biological environment. Organic materials such as conducting polymers are extensively utilized in the fabrication and development of bioelectronic devices due to their ability to conduct both electrons and ions. LÄS MER

7. 5. On the Volume Changes during the Solidification of Cast Irons and Peritectic Steels

   Författare :Abel Tadesse; Michael Vynnycky; Hasse Fredriksson; Jacques Lacaze; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Volume changes; Solidification; Peritectic steel; Micro- and Macro-shrinkage; LVDT; GCI; NCI; Hypo- and Hypereutectic; Austenite; DTA; Dilatometry; BSE; Nuclei; Flake graphite; SDAS; Eutectic cells; Undercooled graphite; Simulation; Cooling rate; Microsegregation; austenite; Metastable region; δ-ferrite; Stable phase diagram; Grain refinement; Strain.; Teknisk materialvetenskap; Materials Science and Engineering;

   Sammanfattning : This thesis work deals with the volume changes during the solidification of cast irons and peritectic steels. The volume changes in casting metals are related to the expansion and/or contraction of the molten metal during solidification. Often, different types of shrinkage, namely macro- and micro-shrinkage, affect the casting quality. LÄS MER