Software available

The other parameters used in the calculation of STOMP and GIIP have been discussed in Section 5.4 (Data Interpretation). The formation volume factors (B and Bg) were introduced in Section 5.2 (Reservoir Fluids). We can therefore proceed to the quick and easy deterministic method most frequently used to obtain a volumetric estimate. It can be done on paper or by using available software. The latter is only reliable if the software is constrained by the geological reservoir model. 

To get an overview of the currently available software for molecular mechanics calculations with their strengths, weaknesses, and application areas... 

A force field does not consist only of a mathematical eiqjression that describes the energy of a molecule with respect to the atomic coordinates. The second integral part is the parameter set itself. Two different force fields may share the same functional form, but use a completely different parameterization. On the other hand, different functional forms may lead to almost the same results, depending on the parameters. This comparison shows that force fields are empirical there is no "correct form. Because some functional forms give better results than others, most of the implementations within the various available software packages (academic and commercial) are very similar. 

In currently available software, the Hamiltonian above is nearly never used. The problem can be simplified by separating the nuclear and electron motions. This is called the Born-Oppenheimer approximation. The Hamiltonian for a molecule with stationary nuclei is... 

Kinetic studies have benefited immensely from microcomputers. Whereas dedicated software is often necessary for interfacing to specific instmments, data analysis can be carried out using readily available software materials capable of producing high quaUty graphical output. Most recentiy, it has become common to measure concentrations in some way that produces digital data that is entered automatically into the computer (see Computer technology). 

The Rheo-Tex rheometer is an inexpensive, automated instmment using load cell technology to measure indentation and creep. Available software calculates hardness/softness, brittleness, plasticity, and tensile strength. This instmment is particularly valuable for measurements on foods and personal care products. 

The Software Dtrecto, pubhshed by the American Institute of Chemical Engineers as a supplement to the journal Chemtca/EngmeenngProgress, shows the scope of computer utilisation in chemical technology. Selection and evaluation of available software packages have been discussed (4). The topics covered in the second annual directory (Oct. 1990) include ... 

Once the objective and the constraints have been set, a mathematical model of the process can be subjected to a search strategy to find the optimum. Simple calculus is adequate for some problems, or Lagrange multipliers can be used for constrained extrema. When a Rill plant simulation can be made, various alternatives can be put through the computer. Such an operation is called jlowsheeting. A chapter is devoted to this topic by Edgar and Himmelblau Optimization of Chemical Processes, McGraw-HiU, 1988) where they list a number of commercially available software packages for this purpose, one of the first of which was Flowtran. 

Zannetti, Paolo, Air Pollution Modeling Theories, Computational Methods, and Available Software, Van Nostrand, Beinhold, New York, 1990. 

These multicomponent calculations are now computerized, and complicated systems, such as tire Si-C-H-Cl quaternaty, may be solved by the use of commercially available software, e. g. the IVTAN database. The solution to this multicomponent system which is obtained by this means is somewhat subjective, since, at the time of writing for example, data are available for 72 gaseous species in the quaternary system Si-C-H-Cl. Choosing 19 of the most probable of tlrese, and using tire IVTAN software to solve this multicomponent equilibrium, yields the following results for tire most probable species (see Table 3.2). 

Zannetti, P., "Air Pollution Modeling Theories, Computational Methods and Available Software." Van Nostrand Reinhold, Florence, KY, 1990. 

CRITERIA FOR THE REVIEW OF COMMERCIALLY AVAILABLE SOFTWARE APPLICATIONS FOR EMERGENCY RESPONSE PLANNING... 

Now, the objective function of utility cost can be minimized subject to the set of constraints (9.10)-(9.18), This formulation is a linear program which can be solved using commercially available software (e.g., LINGO). 

Limitations. Most commercial cytometers require 5-60 s to pressurize the cell sample and deliver it to the point of analysis. We developed a special sample chamber which delivers sample in three seconds in some machines (25). The fact that commercially available software has only recently been written and the reluctance of instrument manufacturers to make available source code has probably delayed by a few years the widespread application of this technology. 

The scaled data matrix D is decomposed using singular value decomposition (see Bonvin and Rippin (1990), Hamer (1989), Golub and van Loan (1983)) into matrices with one containing stoichiometric information which can be processed into acceptable stoichiometry. The decomposition can be easily done by any available software packages (e.g. Dongarra etal. (1979), Press et ai, (1989)). Upon decomposing one obtains ... 

The objectives in this chapter are two. The first one is to briefly review the essentials of linear regression and to present them in a form that is consistent with our notation and approach followed in subsequent chapters addressing nonlinear regression problems. The second objective is to show that a large number of linear regression problems can now be handled with readily available software such as Microsoft Excel and SigmaPlot . 

Problems that can be described by a multiple linear regression model (i.e., they have a single response variable, 1) can be readily solved by available software. We will demonstrate such problems can be solved by using Microsoft Excel and SigmaPlot . 

These problems refer to models that have more than one (w>l) response variables, (mx ) independent variables and p (= +l) unknown parameters. These problems cannot be solved with the readily available software that was used in the previous three examples. These problems can be solved by using Equation 3.18. We often use our nonlinear parameter estimation computer program. Obviously, since it is a linear estimation problem, convergence occurs in one iteration. 

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