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Effective lennard-j...
Effective lennard-jones parameters for CO2-CO2 dispersion interactions in water and near amorphous silica-water interfaces
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- Thiyam, Priyadarshini (författare)
- KTH,Materialvetenskap
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Malyi, O. I. (författare)
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- Persson, Clas (författare)
- KTH,Materialvetenskap,University of Oslo, Norway
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visa fler...
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Buhmann, S. Y. (författare)
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Parsons, D. F. (författare)
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Boström, M. (författare)
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visa färre...
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(creator_code:org_t)
- Electromagnetics Academy, 2015
- 2015
- Engelska.
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- 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)