Sökning: "van der Waals Density Functional vdW-DF"

Visar resultat 1 - 5 av 7 avhandlingar innehållade orden van der Waals Density Functional vdW-DF.

1. 1. Van der Waals density-functional description of polymers and other sparse materials

   Författare :Jesper Kleis; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; softmatter; Density functional theory; polyethylene; van der Waals interaction; polymer crystal; nanotubes; DFT; sparse material systems; polymer interactions; polymer structure;

   Sammanfattning : Polymers are abundant in nature --- rubber, tar and latex have been known to mankind for thousands of years. Early in the 20th century, a systematic synthesis of polymers was developed, but the great potential of synthesized polymers was recognized first during World War II. LÄS MER

3. 2. Theory of van der Waals bonding: from bulk materials to biomolecules

   Författare :Elisa Londero; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; alkanes; extended systems; DNA; band structure; van der Waals Density Functional vdW-DF ; exchange functionals; Density Functional Theory; non-local correlation; layered oxides;

   Sammanfattning : Sparse matter is abundant in Nature.It encompasses systems characterized by an intrinsic low density of electrons in sizeable regions, where the van der Waals forces contribute considerably to cohesion.Given the length scale of the problem, a prediction of these materials requires appropriate tools within a quantum-mechanical framework. LÄS MER

4. 3. Bound by long-range interactions: Molecular crystals and benzene on Cu(111)

   Författare :Kristian Berland; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; DFT; diffusion barriers; sparse matter; platonic hydrocarbons; molecular crystals; van der Waals density functional vdW-DF ; van der Waals forces; London-dispersion forces; self-assembly; hexamine; molecular overlayers; electronic structure; Friedel oscillations; soft matter; surface-mediated interactions; physiosorption;

   Sammanfattning : This thesis investigates molecular systems bound by long-range interactions. Westudy molecular crystals held together by van der Waals forces and the physisorption of benzene (Bz) on Cu(111). LÄS MER

5. 4. Structure, Bonding and Transport of SiC and Graphitic Systems

   Författare :Eleni Ziambaras; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nanostructures; Knudsen effect; Silicon Carbide SiC ; van der Waals interactions; density functional theory DFT .; graphite;

   Sammanfattning : Today's development of new electronic devices requires materials that can operate under harsh conditions. One such material is Silicon Carbide (SiC) which exhibits superior properties such as chemical inertness, high durability, high thermal stability, high thermal conductivity, and extreme hardness. LÄS MER

7. 5. Towards First-Principles Understanding of Biomolecular Adsorption

   Författare :Svetla Chakarova Käck; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DFT; phenol; adenine; graphite; biomolecules; van der Waals interactions; denaturation; protein; lattice models; PAH dimers; adsorption;

   Sammanfattning : A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surfaces is of immense importance in numerous applications and poses a true challenge for theory. Density functional theory (DFT) is a quantum-mechanical tool well established for its ability to balance large system size with good accuracy in first-principles studies. LÄS MER