Governing equations and solution algorithms for geochemical modeling

2011 ◽  
pp. 73-110
Keyword(s):  
Geochemical Modeling ◽  
Governing Equations ◽  
Solution Algorithms

Uniqueness

1996 ◽  
Author(s):  
Craig M. Bethke
Keyword(s):  
Geochemical Modeling ◽  
Theoretical Work ◽  
Input Constraints ◽  
Governing Equations ◽  
Single Root ◽  
Rate Laws ◽  
Starting Point ◽  
The Subject ◽  
Geochemical Models ◽  
Practical Question

A practical question that arises in quantitative modeling is whether the results of a modeling study are unique. In other words, is it possible to arrive at results that differ, at least slightly, from the original ones but nonetheless satisfy the governing equations and honor the input constraints? In the broadest sense, of course, no model is unique (see, for example, Oreskes et al., 1994). A geochemical modeler could conceptualize the problem differently, choose a different compilation of thermodynamic data, include more or fewer species and minerals in the calculation, or employ a different method of estimating activity coefficients. The modeler might allow a mineral to form at equilibrium with the fluid or require it to precipitate according to any of a number of published kinetic rate laws and rate constants, and so on. Since a model is a simplified version of reality that is useful as a tool (Chapter 2), it follows that there is no“correct” model, only a model that is most useful for a given purpose. A more precise question (Bethke, 1992) is the subject of this chapter: in geochemical modeling is there but a single root to the set of governing equations that honors a given set of input constraints? We might call such a property mathematical uniqueness, to differentiate it from the broader aspects of uniqueness. The property of mathematical uniqueness is important because once the software has discovered a root to a problem, the modeler may abandon any search for further solutions. There is no concern that the choice of a starting point for iteration has affected the answer. In the absence of a demonstration of uniqueness, on the other hand, the modeler cannot be completely certain that another solution, perhaps a more realistic or useful one, remains undiscovered. Geochemists, following early theoretical work in other fields, have long considered the multicomponent equilibrium problem (as defined in Chapter 3) to be mathematically unique. In fact, however, this assumption is not correct. Although relatively uncommon, there are examples of geochemical models in which more than one root of the governing equations satisfy the modeling constraints equally well. In this chapter, we consider the question of uniqueness and pose three simple problems in geochemical modeling that have nonunique solutions.

Solving for the Equilibrium State

1996 ◽  
Author(s):  
Craig M. Bethke
Keyword(s):  
Equilibrium State ◽  
Geochemical Modeling ◽  
Aqueous Fluid ◽  
Mass Action ◽  
Monotone Sequence ◽  
Governing Equations ◽  
Chemical Systems ◽  
Dissolved Species ◽  
Sequence Method ◽  
Newton Raphson

In Chapter 3, we developed equations that govern the equilibrium state of an aqueous fluid and coexisting minerals. The principal unknowns in these equations are the mass of water nw, the concentrations mi of the basis species, and the mole numbers nk of the minerals. If the governing equations were linear in these unknowns, we could solve them directly using linear algebra. However, some of the unknowns in these equations appear raised to exponents and multiplied by each other, so the equations are nonlinear. Chemists have devised a number of numerical methods to solve such equations (e.g., van Zeggeren and Storey, 1970; Smith and Missen, 1982). All the techniques are iterative and, except for the simplest chemical systems, require a computer. The methods include optimization by steepest descent (White et al., 1958; Boynton, 1960) and gradient descent (White, 1967), back substitution (Kharaka and Barnes, 1973; Truesdell and Jones, 1974), and progressive narrowing of the range of the values allowed for each variable (the monotone sequence method; Wolery and Walters, 1975). Geochemists, however, seem to have reached a consensus (e.g., Karpov and Kaz’min, 1972; Morel and Morgan, 1972; Crerar, 1975; Reed, 1982; Wolery, 1983) that Newton-Raphson iteration is the most powerful and reliable approach, especially in systems where mass is distributed over minerals as well as dissolved species. In this chapter, we consider the special difficulties posed by the nonlinear forms of the governing equations and discuss how the Newton-Raphson method can be used in geochemical modeling to solve the equations rapidly and reliably. The governing equations are composed of two parts: mass balance equations that require mass to be conserved, and mass action equations that prescribe chemical equilibrium among species and minerals.

Unsteady MHD Free Convective Heat and Mass Transfer Flow Past a Vertical Porous Plate in the Presence of Radiation and Chemical Reaction

2017 ◽  
Vol 6 (10) ◽  
pp. 116
Author(s):  
J. Buggaramulu ◽  
M. Venkatakrishna ◽  
Y. Harikrishna
Keyword(s):  
Mass Transfer ◽  
Heat And Mass Transfer ◽  
Convective Heat ◽  
Chemical Reaction ◽  
Porous Plate ◽  
Physical Parameters ◽  
Governing Equations ◽  
Vertical Porous Plate ◽  
Flow Past ◽  
Transfer Flow

The objective of this paper is to analyze an unsteady MHD free convective heat and mass transfer boundary flow past a semi-infinite vertical porous plate immersed in a porous medium with radiation and chemical reaction. The governing equations of the flow field are solved numerical a two term perturbation method. The effects of the various parameters on the velocity, temperature and concentration profiles are presented graphically and values of skin-frication coefficient, Nusselt number and Sherwood number for various values of physical parameters are presented through tables.

Propagation and Reflection of Plane Waves in a Rotating Magneto-Elastic Fibre-Reinforced Semi Space with Surface Stress

2020 ◽  
Vol 22 (4) ◽  
pp. 939-958
Author(s):  
Indrajit Roy ◽  
D. P. Acharya ◽  
Sourav Acharya
Keyword(s):  
Surface Stress ◽  
Incident Angle ◽  
Plane Waves ◽  
Three Dimensional ◽  
Elastic Fibre ◽  
Amplitude Ratios ◽  
Governing Equations ◽  
Rotation Surface ◽  
Wave Velocities ◽  
Magnetic Field Rotation

AbstractThe present paper investigates the propagation of quasi longitudinal (qLD) and quasi transverse (qTD) waves in a magneto elastic fibre-reinforced rotating semi-infinite medium. Reflections of waves from the flat boundary with surface stress have been studied in details. The governing equations have been used to obtain the polynomial characteristic equation from which qLD and qTD wave velocities are found. It is observed that both the wave velocities depend upon the incident angle. After imposing the appropriate boundary conditions including surface stress the resultant amplitude ratios for the total displacements have been obtained. Numerically simulated results have been depicted graphically by displaying two and three dimensional graphs to highlight the influence of magnetic field, rotation, surface stress and fibre-reinforcing nature of the material medium on the propagation and reflection of plane waves.

Sign in / Sign up

Export Citation Format

Share Document