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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Molecular simulation design of a multisite solid for the abatement of cold start emissions
B Puértolas1, M Navlani-García, J M López
1Instituto de Carboquímica, ICB-CSIC, C/Miguel Luesma Castán, 50018 Zaragoza, Spain.
Chemical Communications (Cambridge, England)
|May 26, 2012
Abstract:
A highly effective hydrocarbon (HC) trap for the abatement of cold start HC emissions with specific adsorption sites for the different molecules present in the exhaust gases has been designed by means of molecular simulation tools, and later synthesized.
