Molecular Dynamics Simulation and Molecular Orbital Method
Computer simulations have provided a powerful technique in understanding the fundamental physics and mechanics of adhesion. In this chapter, various simulation methods pertaining to adhesion technology are introduced, such as the molecular dynamics simulations, the quantum mechanics calculations, the molecular orbital method, the density functional theory, and the molecular mechanics simulations. Besides, some combined methods such as the hybrid quantum mechanics/molecular mechanics simulations, ab initio molecular dynamics, and the density-functional-based tight-binding method are reviewed. General features and routines of these methods as well as the basic theory are described. The advantages and disadvantages of these methods are compared and discussed. Each method has the distinctive advantage and is suitable for specific condition. Some examples are proposed to give the direct perception when investigating adhesion issues using various simulation methods. All these instances are expected to be helpful to readers when performing the corresponding simulations and analyzing of the results.
KeywordsAb initio molecular dynamics (AIMD) adhesion Car–Parrinello molecular dynamics (CPMD) Density functional theory (DFT) Density-functional-based tight-binding (DFTB) Molecular dynamics (MD) Molecular mechanics (MM) Molecular orbital (MO) Quantum mechanics (QM) Quantum mechanics/molecular mechanics (QM/MM) simulations
Part of the work presented in this chapter was jointly supported by the National High-tech R&D Program of China (863 Program, Grant No. 2007AA021803), National Basic Research Program of China (973 Program, Grant No. 2007CB310500), and National Natural Science Foundation of China (NSFC, Grant Nos. 10772180, 60936001, and 11072244).
- Bharat B (2004) Springer handbook of nanotechnology. Springer, BerlinGoogle Scholar
- Kendall K (2001) Molecular adhesion and its applications. Kluwer/Plenum, New YorkGoogle Scholar
- Leach AR (2001) Molecular modelling: principles and applications. Pearson Education, New YorkGoogle Scholar
- Nelson MT, Humphrey W, Gursoy A, Dalke A, Kale LV, Skeel RD, Schulten K (1996) NAMD: a parallel, object oriented molecular dynamics program. Int J Supercomputer Appl High Perform Comput 10(4):251Google Scholar
- Pearlman DA, Case DA, Caldwell JW, Ross WS, Cheatham TE, Debolt S, Ferguson D, Seibel G, Kollman P (1995) AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Comput Phys Commun 91(1–3):1CrossRefMATHGoogle Scholar
- Pople JA, Beveridge DL (1970) Approximate molecular orbital theory. McGraw Hill, New YorkGoogle Scholar