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Project: Advanced Molecular Dynamics simulations for a full characterization of mechanical properties of metal-organic frameworks

01/10/14 – 30/09/16

Metal-organic frameworks (MOFs) are suitable for a multitude of applications, such as gas storage and separation. Some MOFs may undergo structural deformations. In this project, a framework for Molecular Dynamics simulations of MOFs under an external anisotropic stress will be set up and implemented, enabling the computational screening and guided design of MOFs with exceptional mechanical properties.