Prediction on interaction of biuret molecule on urea crystal by using molecular modelling technique / Amira Khairin Roslan

In this study, the morphology of urea as well as its interaction with biuret is the subject of interest. The objectives of this study are to examine the morphology of urea crystal by using molecular modelling (HABIT98) and to assess the surface interaction between urea and biuret molecule on urea faces. By using HABIT 98, the energies of urea crystals, which include lattice energy and attachment energy of urea crystal are calculated. Upon obtaining these values, the morphology of urea crystal is visualized by using SHAPE. Material Studio is also use in order to visualize the functional group of urea for every faces. Systematic Grid-Based Search is then utilized to evaluate the highest interaction energy between urea and biuret molecule to urea faces by taking into account four faces of urea which are (001), (110), (111), and (-1-1-1). From the findings, it can be observed that (001) face is the fastest growing face whereas (110) face is the slowest growing face. The prediction also shows that the interaction of urea and biuret molecule both favor (001) and (-1-1-1) faces.