Building large microkinetic models with first-principles[U+05F3] accuracy at reduced computational cost

Chemical Engineering Science

Volumn 121, Issue , 2015, Pages 190-199

  Sutton, Jonathan E ^a   Vlachos, Dionisios G ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

Ethanol; Hierarchical modeling; Microkinetic modeling; Multiscale modeling; Reforming; Semi empirical methods

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ETHANOL; HEURISTIC METHODS; REFORMING REACTIONS; SENSITIVITY ANALYSIS; STEAM REFORMING; SURFACE REACTIONS; THERMODYNAMICS;

ETHANOL STEAM REFORMING; HEURISTIC CLASSIFICATION; HIERARCHICAL MODEL; LOCAL SENSITIVITY ANALYSIS; MICROKINETIC MODELING; MULTI-SCALE FRAMEWORKS; MULTI-SCALE MODELING; SEMI-EMPIRICAL METHODS;

COST REDUCTION;

EID: 84921884437     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2014.09.011     Document Type: Article

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