reactant and product structures are prepared then followed by mapping their corresponding atoms before identification of their transitional state ( TS ) structure . By taking the Diels- Alder reaction as an example , atom mapping is shown in Figure 5 . A reaction kinetics run is then carried out to determine parameters such as activation energy and pre-exponential factors . In addition , a reaction kinetics run can be performed to acquire the reaction kinetics data as input into CFD simulation for reactor design . Meanwhile , in molecular dynamics simulation , the trajectories of all the atoms in the model are predicted over time . The trajectories of the atoms can be analysed to extract properties such as gas diffusivity , solubility parameters , etc . Considering liquid to liquid extraction as an example , it is wellknown that solvents play a crucial role in determining separation efficiency . Hence , students are asked to determine a suitable solvent for phenol extraction from wastewater using the simulation approach . By determining the solubility parameter , the miscibility between phenol and various solvents can be predicted . To do so , amorphous cells for phenol ( see Figure 6 ) and different solvents are constructed , equilibrated , and run to determine cohesive energy density for solubility parameter calculation . The solvent having a closer solubility parameter with phenol will demonstrate better separation efficiency due to its better interaction with phenol . Overall , molecular simulation is a feasible and sophisticated technique in providing insight into a material ’ s chemistry and fundamentals . In fact , it is especially important for the development of new materials in industry . Instead of performing laborious experiments , the properties of different materials can be studied easily through molecular simulation , which is more cost and time effective . It has enormous potential for widespread implementation in various industries that include but not limited to the pharmaceutical industry ( drug research ), the oil and gas industry ( study of natural gas properties , phase equilibrium etc .), the energy sector ( selection of electrodes ), and catalysis applications ( design of new catalysts with better performance ).
Figure 5 : Atom mapping between reactant ( ethane and butadiene ) ( left ) and product ( cyclohexene ) ( right ) for Diels-Alder reaction .
Figure 6 : Amorphous cell of phenol for calculation of solubility parameter
Computational Fluid Dynamics
Computational Fluid Dynamics ( CFD ) is one of the mathematical modelling approaches that predict the fluid flow phenomenon . CFD has been utilised in various chemical engineering applications in recent years as part of the Industry 4.0 . It can be used in both academic and industrial applications such as reactions in a reactor , chemical dispersion in air , catalyst performance and many more . A simulation can be used for study at different scales , from small scale such as microreactor to a large-scale chemical reactor and can even be extended to the study of up to a few kilometres of environment gas dispersion case studies . The CFD study typically involves not only fluid flow and
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