ABSTRACT
In this chapter we will consider some examples of the practical application of the abovedeveloped tools for the theoretical study of microporosity. These examples will comprise simulations of processes of synthesis of a microporous material, structural studies of the resulting product and estimations of its properties having technical merit. We will also analyze the question about the initial data needed on each stage of calculations. The procedure will include
1. The formal definition of the problem (by the user) 2. The division of the problem entire into some stages of calculations and the scientific
definition of calculation problems for each of these stages 3. Theoretical tools used on each stage of calculations 4. Input and output on each stage of calculations 5. Results of calculations and their comparison with the formal definition of the problem
B. Formal Definition of the Problem
The formal definition of the problem of a theoretical (calculative) study of microporosity is formulated in traditional industrial, domestic, and commercial terms. The formal definition of the problem aims to explain to the researcher (person or group responsible for theoretical studies and computer simulations of microporosity) the practical needs of the user. The formal definition of the problem comprises:
The request of the user (a consumer of microporous materials, using them for various needs) about the theoretically estimated properties of some material that is planned to be prepared from several raw materials, with using some technological process
Initial data for the calculations (if those are not widely available or the user prefers, for such or such reasons, to suggest his own initial data)
Intermediate results of calculations (e.g., structural data) in which the user is interested in addition to the final results
For example, if the user is interested in forecasting adsorptive-desorptive properties of some material prepared by a novel technology, the user may order
The information about the forecasted structural characteristics and thermodynamic properties of the expected product
Some measurable structural parameters-for the comparison with the available experimental data
The forecasted adsorption isotherm curves and hysteresis The forecasted aging of the hypothetical material
As follows from above, the user may be interested not only in the final results about the measurable properties of the material but also in the reproducible information about its structure-for example, for the estimation of the possible changes in the preparation technology, for improving the resulting properties.
