Abstract
Abstract In this study, we have managed to model the energy surface of the aminophenol derivative azomethine molecule mathematically depending on two torsion angles SC1(C9C10C12N14) and SC2(C2C1C6C11). For this purpose, firstly, discrete data obtained from Density Functional Theory calculations have been converted into continuous data with the help of the Fuzzy Inference System. Thus, it is possible to calculate energy values for untested data, which are very costly in terms of time to obtain with other methods/experiments. Then, the continuous and non-smooth surface obtained from the fuzzy inference system and representing the energy values of the molecule has been transformed into a differentiable surface with the help of Bezier surfaces. Thus, an objective function has been obtained in which global optimization methods based on the derivative (or gradient) operator could be used.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
