|Title:||Molecular dynamics simulations of the molten CaO-K2O-SiO2 system to study viscosity of woody biomass ash slags||Authors:||Ma, C.
|Keywords:||viscosity; biomass||Issue Date:||2019||Book Title:||Proceedings of the ICPS 19||Abstract:||
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.
|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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