Development of software for the calculation of kinetic parameters from solid phase reaction data, application to...

In gas and liquid phase reactions, the conversion of starting materials to products is directly controlled by the rate of the reaction, whereas in solid state reactions, it is determined by the rate of diffusion. When working with thermal analysis methods, tens of thousands of data to be obtained from measured differential thermal analysis (DTA), thermal gravimetry (TG), and differential thermal gravimetry (DTG) curves must first be digitized, and then these digitized data must be converted to concentrations and thermal values using appropriate software programs. Companies that produce devices using thermal analysis techniques generally adapt the encrypted software programs they use according to the needs of the user companies. Since the devices work like a black box, it is impossible for users to make any changes to the packaged programs. In addition, since the program cannot be seen, its logic cannot be understood most of the time. The program developed in this study will be put at the service of every researcher, and the system of the program can be used on any Windows Software compatible computer. While preparing the program, an easy-to-understand and flexible MATLAB environment was used. The thermal analysis data of synthesized N'-(4-chlorobenzoyl)-N,N-di-n-butylthiourea (HL) and its Ni(II) complex have been digitalized by measuring with thermal analyses such as DTA, TG with hardware technical equipment. By entering the raw experimental data taken into the prepared software program, thermodynamic data such as enthalpy and entropy can be calculated as well as kinetic parameters such as activation energy, reaction order, and rate constant. In this study, a software program was developed that can be used in the calculation of the desired thermodynamic parameters by using the experimentally measured ΔT, Δm, and dΔm values. The accuracy of the results was compared with the thermal results of the NaN₃ reference material.