Computational-Simulation-Based Behavioral Analysis of Chemical Compounds

Abstract

This research focuses on obtaining the behavior of chemical compounds with respect to their molecular weight and optimization energy based on the variation in properties in organic carbon links. Here, behavioral analysis of compounds is used in the application of a metal organic framework to denote the high-grade compounds. The grade was selected based on the essential measure of optimization energy and molecular weight, and in turn, depicts the stability of material. Computation of the optimization energy and molecular weight of chemical compounds was performed with Avogadro software. Several force fields can be considered to compute optimized energy. Exclusively, three force fields, namely, the Universal Force Field (UFF), the General Amber Force Field (GAFF), and the Ghemical force field (Ghemical) were selected from Avogadro as these were more relevant to compounds considered in this research. The various chemical compounds examined in this work are Aluminum (Al), Boron (Br), Calcium (Ca), Chlorine (Cl), Indium (In), Potassium (K), Scandium (Sc), Silicon (Si), and Tungsten (W). Hence, molecular modeling of different compounds incorporated with three different force fields was evaluated in this work. In this study, we found that the In structure has more energy reduction, of 22.673 kJ mol−1 in UFF, when compared with the other two force fields. Thus, In has higher potential with more stability.