Effective lennard-jones parameters for CO2-CO2 dispersion interactions in water and near amorphous silica-water interfaces

• Different models for effective polarizability in water and the corresponding dispersion forces between dissolved molecules are explored in bulk water and near interfaces. We demonstrate that the attractive part of the Lennard-Jones parameters, i.e., the van der Waals parameter C6 (UvdW ≈ -C6/ρ6), is strongly modified when two carbon dioxide (CO2) molecules are near an amorphous silica-water and near a vapor-water interface. Standard simulation parameters for near-surface modeling are based on intermolecular forces in bulk media.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Nyckelord

Amorphous carbon

Carbon

Chemical bonds

Dispersions

Molecules

Silica

Van der Waals forces

Amorphous silica

Dispersion force

Dispersion interaction

Inter-molecular forces

Lennard-Jones parameters

Polarizabilities

Simulation parameters

Van der waals

Carbon dioxide

Publikations- och innehållstyp

ref (ämneskategori)

kon (ämneskategori)