Bulk Modulus Evaluation
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Mechanical properties (volume elasticity modulus) can be evaluated using the molecular dynamics engine COGNAC. Specifically, the volume changes of an existing system can be evaluated by calculating changes in pressure on the system. The resulting formula below is used to obtain the volume elasticity modulus.  Generally, it is known that the volume elasticity modulus changes suddenly around the glass transition temperature. We calculated the volume elasticity modulus of polyethylene (PE) in an amorphous state at a temperature near the glass transition temperature (250 K). Figure 1 graphs the relationship between the PE pressure and volume obtained from the above calculations. The volume elasticity modulus values from this graph have been estimated below for this calculation.
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Figure 1 Estimated PE Volume Elasticity Modulus |
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