Chapter 16 Simulation of Chemical Concepts, Systems and Processes Using Symbolic Computation Engines: From Computer-Assisted Problem-Solving Approach to Advanced Tools for Research

Publisher Summary This chapter describes the simulation of chemical concepts, systems, and processes using symbolic computation engines (SCE). It also discusses the creation of self-extracting databases and the storage of quantified versions of chemical principles. The computational power of SCE coupled to storage facilities associated with a general computer-assisted environment can be used to create and expose the principles at the creation of physical chemistry databases. The database is structured on the Bridgman table principle of the partial derivatives of state functions. The example selected in the chapter for the storage of the data in functional form is based on the consistency of the theoretical treatment of a problem with the experimental data, when the generalizing principle is not targeted. Because of the specificity of the large database required for the solution of various problems, thermodynamics is a fertile area for SCE-embedded applications designed for the storage of data in symbolic/ numerical form adapted for SCE processing. The chapter also discusses the oscillating systems involving the transamination of poly(organo)silanes during polymer-source chemical vapordeposition (PS-CVD). PS-CVD is intended to introduce a combinatorial approach for the experimental design of ceramic thin films for semiconductor and optoelectronic devices through the synthesis of semiconductor thin layers with oscillating properties.