Comparison of Multigrid Molecular Dynamics and Continuum Representations
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Nanoscience has been recognized as the key to unlock a new generation of devices with ground-breaking properties and functionalities. The increased interest can be seen through the growing number of individuals and groups active in these fields. In these studies, there are some models that are designed to study materials only in small scales, while the main goal is to build up models for predicting bulk properties of systems that contain nanomaterials. A challenge is to bridge models along different lengths and time scales in order to be able to have a realistic simulation of material in both the atomistic and bulk region. In this research, an attempt is made to generate continuum nano-elements; these elements are intended to maintain properties of material in atomistic scales (without changing the behavior of the material). At the end, this methodology suggests a library of continuum elements with different sizes, shapes, crystal structures. Different crystal structures will include mono-grain crystal, arranged in different directions (which is defined by Miller indices), or multi-grain atomic structure. The initial steps that are taken involve finding Poisson’s ratio and Young’s modulus for elements with different sizes. In the course of finding these parameters it was found that a multi-grid method was required. For qualifying the properties that were previously found, a concentrated force test was performed and the results were very promising.