Method for analyzing adhesion mechanism of conductive polymer and semiconductor based on computer simulation
A conductive polymer, simulation analysis technology, applied in the direction of computational theoretical chemistry, instrumentation, chemical property prediction, etc., to achieve the effect of simple and easy method, making up for the lack of adhesion mechanism analysis, and wide application range
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[0031] The technical solutions provided by the present invention will be described in detail below in conjunction with specific examples. It should be understood that the following specific embodiments are only used to illustrate the present invention and are not intended to limit the scope of the present invention.
[0032] The present invention uses molecular dynamics simulation, and there is no limitation on the type of molecular dynamics simulation, and Lammps calculation software is preferably used in the implementation process. The invention provides a molecular dynamics simulation method combining stretching molecular dynamics simulation and QEq charge balance method for the research on the adhesion mechanism between conductive polymers and semiconductors.
[0033] The method flow process of the present invention is attached figure 1 As shown, the stretched molecular dynamics (SMD) simulation is used to overcome the time limit of the conventional molecular dynamics simu...
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