Physical properties of solids elucidated by zooming in and out of high resolution (Vol. 49 No.5-6)
A new study shows how to couple highly accurate and simplified models of the same system to extract thermodynamics information using simulations
Computer simulations are used to understand the properties of soft matter—such as liquids, polymers and biomolecules like DNA –which are too complicated to be described by equations. They are often too expensive to simulate in full, given the intensive computational power required. Instead, a helpful strategy is to couple an accurate model—applied in the areas of the system that require greater attention—with a simpler, idealised model. In a paper published recently, the authors make the accurate model in high-resolution coincide seamlessly with an exactly solvable representation at lower resolution.
M. Heidari, R. Cortes-Huerto, K. Kremer, and R. Potestio , Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations, Eur. Phys. J. E 41, 64 (2018)