分子动力学
The study of liquid and glass structure aims to gain insight into their behavior and physical properties, so that they can be understood, predicted and tailored for specific applications. Since the structure and resulting behavior of liquids and glasses is a complex many body problem, historically it has been too computationally intensive to solve using quantum mechanics directly. Instead, a variety of diffraction, NMR, Molecular dynamics, and Monte Carlo simulation techniques are most commonly used.