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| Computer models of atoms, molecules and nanostructures provide the theory behind nanoscience. Finally, a branch of computer science that is allowing rapid progress to be made in nanotechnology is the computer simulation of molecular scale events. Molecular simulation is able to provide and predict data about molecular systems that would normally require enormous effort to obtain physically. By organizing virtual atoms in a molecular simulation environment, one can effectively model nanoscale systems. Deepak Srivastava, one of the worlds leading experts in molecular simulation and computational nanotechnology, has described the situation with the following quote, |
| 'Theory, modeling and simulations have provided and will continue to provide insights into what to expect next and verification/explanation of what has been done or observed experimentally. For nanoscale systems, simulations and theory infact have provided novel properties that has led to new designs, materials and systems for nanotechnology applications. For example carbon nanotubes applications in molecular electronics or computers were predicted first by theory and simulations, the experiments are now following up to fabricate and conceptualize new devices based on those simulations.' |
| Current limitations of molecular simulation techniques are the molecular simulation algorithm and computation time for complex systems. Force field algorithms are currently quite efficient and are often used today. However, such models neglect electronic properties of the system. In order to calculate electron density, quantum mechanical models are required. However, as the number of atoms and electrons is increased, the computational complexity of the model quickly reaches the limits of our most modern supercomputers. Thus, as the computational abilities of our computers are improved (often with help from nanoscience), increasingly complex systems will be within the reach of molecular simulation. |
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