Sökning: "Coulombic interaction"

Visar resultat 1 - 5 av 6 avhandlingar innehållade orden Coulombic interaction.

1. 1. Algorithms for Molecular Dynamics Simulations

   Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER

3. 2. Solvent–Solute Interaction : Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies

   Författare :Wandared Pokapanich; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Arnaldo Naves de Brito; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Interatomic Coulombic Decay; ICD; Auger electron spectroscopy; AES; X-ray photoelectron spectroscopy; XPS; Ultra-violet spectroscopy; UPS; localized; delocalized; double ionization potential; DIP; two hole; final states; Water; H2O; Potassium chloride; KCl; Calcium chloride; CaCl2; Ammonium; NH4; Core hole; clock; lifetime; solvated; ion; alkali; halide; Coster Kronig; MAX-lab; BESSY; Liquid physics; Vätskefysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : Aqueous solutions were studied using photoelectron and Auger spectroscopy, based on synchrotron radiation and a liquid micro-jet setup. By varying the photon energy in photoelectron spectra, we depth profiled an aqueous tetrabutylammonium iodide (TBAI) solution. LÄS MER

4. 3. A Treatise on the Geometric and Electronic Structure of Clusters : Investigated by Synchrotron Radiation Based Electron Spectroscopies

   Författare :Andreas Lindblad; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Paolo Milani; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cluster; nanoparticle; Heterogeneous; Homogeneous; Mixed; Cluster production methods; co-expansion; pick-up; doping; Cluster geometry; radial segregation; Interatomic Coulombic Decay; ICD; Auger electron spectroscopy; AES; X-ray photoelectron spectroscopy; XPS; Ultra-violet spectroscopy; UPS; Noble gas; Rare gas; Ne; Ar; Kr; Xe; Ammonia; NH3; Sulphur hexafluoride; SF6; MAX-lab; BESSY; Physics; Fysik;

   Sammanfattning : Clusters are finite ensembles of atoms or molecules with sizes in the nanometer regime (i.e. nanoparticles). This thesis present results on the geometric and electronic structure of homogeneous and heterogeneous combinations of atoms and molecules. LÄS MER

5. 4. Chemical Methods for Improving the Fracture Toughness of Paper

   Författare :Andrew T. Horvath; Lars Wågberg; Theo van de Ven; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; chemistry; physical chemistry; Cellulose and paper engineering; Cellulosa- och pappersteknik;

   Sammanfattning : Paper is a network material composed of a great number of fibers that interact with each other through fiber joints. In order to make a clear statement regarding observed changes being made in paper, it is vital to determine the structural level of paper that is being affected by chemical modifications. LÄS MER

7. 5. Thermodynamics and Structure of Plate-Like Particle Dispersions

   Författare :Maxime Delhorme; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Charge anisotropy; Gel phase; Model clay system; Liquid-crystal phases; Plate-like particles; Simulations; Statistical mechanics;

   Sammanfattning : A considerable amount of mineral particles are found to have a plate-like shape. The work in this thesis concerns theoretical investigations, using Monte Carlo method, of the properties of such particles in aqueous solutions. LÄS MER