Title: Molecular dynamics simulations of the molten CaO-K2O-SiO2 system to study viscosity of woody biomass ash slags
Authors: Ma, C. 
Skoglund, N. 
Carlborg, M. 
Broström, M. 
Keywords: viscosity; biomass
Issue Date: 2019
Book Title: Proceedings of the ICPS 19 
Compositions in the CaO-K2O-SiO2 system have been simulated with molecular dynamics in
order to elucidate aspects of structural characteristics that correlate to molten slag viscosity.
Focus was placed on the structural characteristics of the Si and O atoms, which included pair
distribution and coordination number functions, angular relationships, Qn values, and oxygen
types. Principal component analysis was used to reveal correlations between reported viscosity
values and attributes of the structural characteristics. The simulations indicated that silicate
tetrahedral units were prevalent and angular and atomic mobility attributes between these units
correlate with viscosity. Viscosity also tends to increase with increasing shares of Q3 or higher,
and tends to decrease with increasing shares of Q2 or lower, as expected.
URI: http://hdl.handle.net/20.500.12708/15414
DOI: 10.34726/88
Organisation: E166-03-1 - Forschungsgruppe Zukunftsfähige Energietechnik 
License: Urheberrechtsschutz 1.0
Publication Type: Inproceedings
Appears in Collections:Conference Paper

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