Computational-Simulation-Based Behavioral Analysis of Chemical Compounds

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