Computer modeling design basis

Molecular mechanics is an interpolative method. It thus follows that the strain energy and the structure of a very strained species may not be reliably computed on the basis of a parameterization scheme fitted with a set of experimental data obtained from unstrained molecules, since this amounts to extrapolation. Therefore, to obtain a generally reliable force field, extreme cases have to be included in the fitting procedure of the force field. The speed with which structure optimizations are produced (minutes of CPU time on a simple personal computer for molecules with around 100 atoms) does not place any restriction on the size of a data base for the parameterization of a class of compounds - the limit is usually given by the amount of experimental data available. The major appeal of molecular mechanics is the fact that unknown compounds may be modeled in much the same way as model kits are used, with the important difference that quantitative information becomes available, enabling an effective design of new compounds. 

In this work, we have demonstrated that modern QSPR modeling methods are becoming an important tool for computer-aided designs of new metal binders. Further developments depend not only on new data-mining techniques and descriptors applied, but also on the quality of the experimental data used for the training and validation of the models. Thus, both theoretical and experimental chemists should make an effort to build a basis for predictive structure-property modeling that will accelerate the development of target molecules and materials. 

Use of computer aided tools for mapping for analysis and modeling, etc. Some guidelines for accurate modeling may be considered here. Actually these may be done at later stage under design basis documents. 

We have used the KIVA reactive hydrodynamics code (1,2) to provide a computational model of our experiments in frozen detonation chemistry (3-5). By constraining the model with the known essential features of the experiments, we hope to gain insight about the behavior of the experimental system that will aid in interpretation of experimental results and will provide a basis for the design of new experiments. 

The approach of the DBA is to model bounding plant configurations using validated computer codes, based on conservative assumptions regarding the initial conditions and subsequent development of the fault sequence, to demonstrate that the Design Basis thermal-hydraulic and radiological limits are not exceeded for Design Basis accidents. 

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