Sökning: "molecular dynamics"
Visar resultat 11 - 15 av 127 uppsatser innehållade orden molecular dynamics.
11. Computational Cyclic Voltammetry of Supercapacitors
Uppsats för yrkesexamina på avancerad nivå, Uppsala universitet/StrukturkemiSammanfattning : As the demand on electrochemical energy storage devices grows, more complex technologies are required, hence an improved knowledge on the microscopical level is needed. This can be achieved by using computational tools, in particular molecular simulations. LÄS MER
12. Drug Design of β-Lactamase Inhibitors of the DBO-scaffold against OXA-48 : A Molecular Dynamics Study of Ligand Stability in the Michaelis Complex
Uppsats för yrkesexamina på avancerad nivå, Uppsala universitet/Läkemedelsdesign och läkemedelsutvecklingSammanfattning : The emergence of β-lactamase-mediated antibiotic resistance is one of the biggest threats in modern times. Combined with the discovery void of new forms of antibiotics, this sets the course toward a future where the efficacy of present-day health care will be jeopardized. LÄS MER
13. A molecular dynamics study on the influence of defects on tungsten material properties
Uppsats för yrkesexamina på avancerad nivå, Lunds universitet/MekanikSammanfattning : This masters thesis work has been carried out at the divisions of mechanics at Lund university. The purpose has been to find out more about tungsten and how its material properties are affected by crystal structure defects. LÄS MER
14. X-ray-induced intermolecular reactions in mixed clusters
Kandidat-uppsats, Uppsala universitet/Institutionen för fysik och astronomiSammanfattning : The aim of this project was to study what mixed cluster fragments were formed in the interaction between radiation and H2O-CO2 clusters formed by adiabatic expansion, both experimentally and using simulations. The experiment was done using a mass spectrometer at the MAX IV synchrotron facility and by studying the time-of-flight of the ionic fragments. LÄS MER
15. Simulations of anisotropic vibrations in ice induced by a laser
Kandidat-uppsats, Uppsala universitet/Institutionen för fysik och astronomiSammanfattning : Systems of atoms have their kinetic energy distributed between three parts: translation, rotation and vibration. These are usually kept about the same following a Maxwell distribution, but under certain circumstances, this equilibrium might break. This would lead to, for example, ice melting anisotropically. LÄS MER