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Effective lennard-jones parameters for CO2-CO2 dispersion interactions in water and near amorphous silica-water interfaces
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0002-5249-0211
KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Energy Processes.ORCID iD: 0000-0002-9050-5445
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2015 (English)Conference paper (Refereed)Text
Abstract [en]

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.

Place, publisher, year, edition, pages
Electromagnetics Academy , 2015. 1289-1296 p.
Keyword [en]
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
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-181587ScopusID: 2-s2.0-84947259599ISBN: 9781934142301OAI: oai:DiVA.org:kth-181587DiVA: diva2:911378
Conference
Progress in Electromagnetics Research Symposium
Note

QC 20160311

Available from: 2016-03-11 Created: 2016-02-02 Last updated: 2016-03-11Bibliographically approved

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ReferencesLink to record
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