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[Analysis Case] Mechanical Property Evaluation Simulation Using Molecular Dynamics Calculations

It is possible to analyze the deformation behavior of nanomaterials in response to environmental changes (pressure and temperature).

Carbon nanotubes (CNTs) are lightweight and possess excellent mechanical properties (high strength and high elasticity), making them suitable for various applications and environments. In particular, the deformation behavior of CNTs is related to flexibility and energy absorption characteristics, which are important in sensor and nano-device design. This document presents a case study that simulates the bending and recovery deformation of single-walled CNTs using molecular dynamics calculations. The simulation allows for the observation of structural changes at the atomic level due to environmental changes (pressure and temperature), enabling the analysis of deformation behavior based on the changes in strain energy associated with these structural changes.