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Molecular simulations provide the methodology for detailed microscopic modeling on the molecular scale. The important question that arises repeatedly in our quest toward understanding the world around us is the relation between properties of matter- be it in gas, liquid or solid state- and the interactions among the constituent atoms and molecules. The full description of this problem requires the solution of N-body problem. However, even classical N-body problem lacks the general analytical solution and the only available path open to us is the numerical solution. Thus, we use the computational tools that allow us to follow the movement of the individual molecules and to deduce macroscopic properties directly from molecular interactions. The fast growing power of computers makes it possible to ask questions of greater complexity and to model systems closely resemble the real systems. |
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Example: Molecular simulations of electrostatic self-assembly. |
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