Establishment and application of an automatic molecular simulation system

A method for putting up an automatic molecular simulation system is discussed. The system designed by us for performing molecular simulation automatically in batches requires only a personal computer and consists of excel of Microsoft and HyperChem 7.5 evaluation copy of Hypercube Inc; HyperChem is driven by the script in excel. We applied the system to two examples. The first example shows that geometry optimization and single point energy calculation of a large amount of molecules can be easily performed on our system. The second example is corrosion inhibitor molecular simulation. Table 2 in the full paper lists ten different inhibitors, which are the same as those used by Ref.4. Using our automatic molecular simulation system, we can very efficiently obtain the quantum-chemical quantities E_HOMO (Energy of Highest Occupied Molecular Orbital) and E_LUMO (Energy of Lowest Unoccupied Molecular Orbital) listed in Table 2. If η, the corrosion inhibition efficiency, is considered to be linearly related to E_HOMO and E_LUMO, then, using Microsoft excel and using the η experimental data of Ref.4, we can obtain η = 25.079 E_HOMO-8.117 E_LUMO + 291.560, which is in good agreement with the η = 25.23 E_HOMO - 8.371 E_LUMO + 293.05 given by Ref.4. The system is flexible and able to perform various molecular simulations by modifying the script.