Sökning: "interaction free energy"

Visar resultat 16 - 20 av 188 avhandlingar innehållade orden interaction free energy.

1. 16. Numerical Studies of Methanol PPC Engines and Diesel Sprays

   Författare :Mateusz Pucilowski; Strömningsteknik; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Methanol; Partially Premixed Combustion PPC ; spray-wall interaction; piston geometry; multiple injections; ICE; ignition front; diffusion flame; combustion mode; RANS; LES; PPC; Diesel spray;

   Sammanfattning : The global environment suffers from utilizing fossil fuels to powering internal combustion engines (ICE), due to the massive amounts of released CO2. Besides the global impact, the local environments experience high concentrations of harmful pollutants such as NOx, CO, soot and particulate matter (PM). LÄS MER

3. 17. Framework for holistic design of ferries focusing on lightweight ice going hulls

   Författare :Harsha Cheemakurthy; Karl Garme; Zuheir Barsoum; Magnus Burman; Jani Romanoff; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; waterborne public transportation; commuter ferry; modular design; platform architecture; operational requirements; sustainable performance index; ice-hull interaction; lightweight ice-going hulls; composite; sandwich structure; ice impact model.; Farkostteknik; Vehicle and Maritime Engineering;

   Sammanfattning : Waterborne public transportation (WPT) is slowly increasing in importance as an active component of public transportation networks in cities. City planners are looking at WPT to overcome urban congestion and pollution. LÄS MER

4. 18. Experimental and modelling studies of radiative heat transfer in flames

   Författare :Daniel Bäckström; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Turbulence-Radiation Interaction; Particle radiation; Radiative heat transfer;

   Sammanfattning : Combustion of solid fuels is used extensively for electricity generation purposes. However, combustion of fossil fuels leads to CO2 emissions which enhance the greenhouse gas effect. Carbon capture and storage (CCS) is a proposed solution where the CO2 is captured and stored instead of being emitted to the atmosphere. LÄS MER

5. 19. The interaction of hydrogen with metallic glass

   Författare :Johan Bylin; Gunnar K. Pálsson; Ralph H. Scheicher; Gabriella Andersson; Astrid Pundt; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; metallic glass; hydrogen; thin film; density functional theory; stochastic quenching; molecular dynamics; x-ray diffraction; pair distribution function; neutron reflectometry; volume expansion; elastic hydrogen-hydrogen interaction; dipole force tensor; electronic structure; optical conductivity; resistivity; optical transmission; x-ray photoelectron spectroscopy; thermodynamic driving force; Gibbs free energy; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : Combining theoretical ab initio calculations with high-purity thin film sample synthesis and in situ measurements is a compelling way to bridge the gap in our understanding concerning hydrogen in metallic glasses, which is the primary work of this dissertation thesis. The main emphasis has been on how hydrogen affects the structure of metallic glasses, and how those changes influence not only the electronic properties of the amorphous metals but also their thermal stability. LÄS MER

7. 20. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

   Författare :Martin Olsson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

   Sammanfattning : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. LÄS MER