Extent of reaction in open systems with multiple heterogeneous reactions

Friedly, John C.

doi:10.1002/aic.690370507

Cited by 18 publications

(21 citation statements)

References 16 publications

(20 reference statements)

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“…The approach is based on the ideas of concentration and reaction vector spaces useful for batch reaction problems [Prigogine and Defay, 1954;Thompson, 1982a, b]. Recently, Friedly [1991] extended the theory to apply to open systems involving flow. Here we will show how the theory can be applied to models commonly used in groundwater transport.…”

confidence: 99%

“…The detailed example 5 and the others contained in Table 1 show that it is possible to combine mass balance equations in such a way as to isolate the chemical reaction terms into relatively few equations and avoid their direct appearance in other equations. Although it has been well known in the chemical literature that this can be done, in general, for batch reaction problems [Prigogine and Defay, !954; Thompson, 1982a, b], it has just recently been extended to open systems involving flow operators of the form normally found in advection-dispersion problems [Friedly, 1991].…”

Section: Theorymentioning

confidence: 99%

See 1 more Smart Citation

Solute transport with multiple equilibrium‐controlled or kinetically controlled chemical reactions

Friedly¹,

Rubin²

1992

Water Resources Research

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A new approach is applied to the problem of modeling solute transport accompanied by many chemical reactions. The approach, based on concepts of the concentration space and its stoichiometric subspaces, uses elements of the subspaces as primary dependent variables. It is shown that the resulting model equations are compact in form, isolate the chemical reaction expressions from flow expressions, and can be used for either equilibrium or kinetically controlled reactions. The implications of the results on numerical algorithms for solving the equations are discussed. The application of the theory is illustrated throughout with examples involving a simple but broadly representative set of reactions previously considered in the literature. Numerical results are presented for four interconnected reactions: a homogeneous complexation reaction, two sorption reactions, and a dissolution/precipitation reaction. Three cases are considered: (1) four kinetically controlled reactions, (2) four equilibrium‐controlled reactions, and (3) a system with two kinetically controlled reactions and two equilibrium‐controlled reactions.

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confidence: 99%

Section: Theorymentioning

confidence: 99%

Solute transport with multiple equilibrium‐controlled or kinetically controlled chemical reactions

Friedly¹,

Rubin²

1992

Water Resources Research

Self Cite

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“…Thus, for problems with more components than independent reactions this may be advantageous. The extent of reaction concept has been generalized to open systems involving flow (Friedly 1991;Friedly and Rubin 1992). For certain reactive porous media transport problems in water resources modeling this generalized extent of reaction formulation leads to a reduced and simpler set of equations to be solved (Friedly and Rubin 1992;Kräutle and Knabner 2005).…”

Section: Building a Vkcmentioning

confidence: 99%

Efficient integration of stiff kinetics with phase change detection for reactive reservoir processes

et al. 2007

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We propose the use of implicit one-step Explicit Singly Diagonal Implicit Runge-Kutta (ESDIRK) methods for integration of the stiff kinetics in reactive, compositional and thermal processes that are solved using operator-splitting type approaches. To facilitate the algorithmic development we construct a virtual kinetic cell model. The model serves both as a tool for the development and testing of tailored solvers as well as a testbed for studying the interactions between chemical kinetics and phase behavior. As case study, two chemical kinetics models with 6 and 14 components, respectively, are implemented for in situ combustion, a thermal oil recovery process. Through benchmark studies using the 14 component reaction model the new ESDIRK solvers are shown to improve computational speed when compared to the widely used multi-step BDF methods DASSL and LSODE. Phase changes are known to cause convergence problems for the integration method. We propose 384 M. R. Kristensen et al. an algorithm for detection and location of phase changes based on discrete event system theory. Experiments show that the algorithm improves the robustness of the integration process near phase boundaries by lowering the number convergence and error test failures by more than 50% compared to direct integration without the new algorithm.

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“…The fundamentals of reactive mass exchange, design of individual units, chemical equilibrium, and kinetics are covered in the literature (for example, Friedly, 1991;El-Halwagi, 1971, 1990Kohl and Reisenfeld, 1997;Astarita et al, 1983). This section presents the salient basics of these systems.…”

Section: Corresponding Composition Scales For Reactive Mass Exchangementioning

confidence: 99%

Synthesis of Reactive Mass-Exchange Networks

El‐Halwagi

2012

Sustainable Design Through Process Integration

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Extent of reaction in open systems with multiple heterogeneous reactions

Cited by 18 publications

References 16 publications

Solute transport with multiple equilibrium‐controlled or kinetically controlled chemical reactions

Solute transport with multiple equilibrium‐controlled or kinetically controlled chemical reactions

Efficient integration of stiff kinetics with phase change detection for reactive reservoir processes

Synthesis of Reactive Mass-Exchange Networks

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