Kinetic analysis of complex reactions using FEMLAB
A finite element method software FEMALB has been implemented to the kinetic analysis of complex reaction systems. The established protocol provides fast solutions to the coupled differential-algebraic equations. It shows significant advantages over the conventional coding process with the standard implicit Runge-Kutta (IRK) method. The accuracy and high efficiency have been demonstrated in the simulation of the reaction processes such as glucose/fructose hydrogenation and catalytic cracking of gasoil. As model validation, the numerical results showed satisfactory agreement with the exact solutions. With the powerful capability of solving large matrixes of differential equations (both ODE and PDE) with nonlinear algebraic constrains, such an algorithm has greatly reduced the coding labor in reaction mechanistic studies and provided a unique tool in reactor design and optimization.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15020538
- Report Number(s):
- PNNL-SA-40741; CETEER; 17504; TRN: US200608%%318
- Journal Information:
- Chemical Engineering and Technology, Vol. 28, Issue 6; ISSN 0930-7516
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ACCURACY
ALGORITHMS
CATALYTIC CRACKING
DESIGN
DIFFERENTIAL EQUATIONS
EFFICIENCY
EXACT SOLUTIONS
FINITE ELEMENT METHOD
HYDROGENATION
KINETICS
OPTIMIZATION
SIMULATION
VALIDATION
Kinetics
Complex reactions
FEMLAB
Modeling
Hydrogenation
Glucose
Fructose
Catalytic cracking.
Environmental Molecular Sciences Laboratory