Sökning: "Molecular Dynamics simulations"

Visar resultat 11 - 15 av 423 avhandlingar innehållade orden Molecular Dynamics simulations.

1. 11. Computer Simulations of Polymer Gels : Structure, Dynamics, and Deformation

   Författare :Natasha Kamerlin; Christer Elvingson; Jan Forsman; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; Brownian dynamics; polymer gel; microgel; spherical boundary conditions; hypersphere; core-shell; deswelling; mechanical properties; uniaxial elongation;

   Sammanfattning : This thesis presents the results of computer simulation studies of the structure, dynamics, and deformation of cross-linked polymer gels. Obtaining a fundamental understanding of the interrelation between the detailed structure and the properties of polymer gels is a challenge and a key issue towards designing materials for specific purposes. LÄS MER

3. 12. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

   Författare :Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
   Nyckelord :Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

   Sammanfattning : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. LÄS MER

4. 13. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy

   Författare :Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; time-resolved x-ray spectroscopy; quantum chemistry; electronic structure; multi-configurational self-consistent field; density functional theory; molecular dynamics; Born-Oppenheimer dynamics; non-adiabatic dynamics; proton-transfer; charge-transfer; solvatization; Dyson orbital; teoretisk fysik; Theoretical Physics;

   Sammanfattning : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. LÄS MER

5. 14. Computer Simulations of Membrane–Sugar Interactions

   Författare :Jon Kapla; Arnold Maliniak; Alexander Lyubartsev; Ilpo Vattulainen; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular simulations; Molecular dynamics; Lipid bilayers; Carbohydrates; Biological membranes; Trehalose; Glycolipids; Membrane—sugar interactions; fysikalisk kemi; Physical Chemistry;

   Sammanfattning : Carbohydrate molecules are essential parts of living cells. They are used as energy storage and signal substances, and they can be found incorporated in the cell membranes as attachments to glycoproteins and glycolipids, but also as free molecules. LÄS MER

7. 15. Polymer and Protein Physics : Simulations of Interactions and Dynamics

   Författare :Anna Sinelnikova; Johan Nilsson; Carl Caleman; Erik Lindahl; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; polymers; proteins; Monte Carlo; molecular dynamics; phase diagram; renormalisation group; SPI; polymer effective model; coarse-graining; Physics with specialization in Biophysics; Fysik med inriktning mot biofysik;

   Sammanfattning : Proteins can, without any exaggeration, be called the "building blocks of life". Their physical properties depend not only on the chemical structure but also on their geometric shape. In this thesis, I investigate protein geometry using several different methods.We start with a coarse-graining model to study the general behavior of polymers. LÄS MER