Molecular Simulation Research On Crystallization Behavior Mechanism Of Polymer Nanocomposite System

The polymer materials used in modern times have good processing properties and are widely used in industrial production.The properties of polymer materials are closely related to their crystalline structure,and the addition of nanomaterials to the matrix can affect their crystallization behavior and improve the material properties.Compared with traditional polymer materials,it has better processing properties,optical properties,and barrier properties,and is widely used in engineering manufacturing,aerospace,and medical biology.It is extremely important to study the nucleation and mechanism of the crystallization process of polymer nanocomposites at the molecular level,and to accurately control and predict the macroscopic properties of the material.However,the use of experimental methods to control experimental parameters is expensive,and controlling experimental parameters will bring certain The limitations of the experiment results are easy to cause errors.Computer simulation technology effectively compensates for the disadvantages of experimental methods,builds a bridge between theoretical research and experiment,the use of this method helps to understand the relationship between polymer microstructure and molecular-scale crystallization behavior.For the study of the evolution of the nano microstructure of the crystallization behavior of polymers,the experimental method of controlling the experimental parameters is usually used,which is not only costly,but also brings certain limitations to the control of the experimental parameters,in this case,it can be found that the contingency of the experimental results is also easy to cause errors.Computer simulation technology effectively makes up for the disadvantages of experimental methods.While building a bridge between theoretical research and experiment,the method of computer simulation also helps to understand the relationship between polymer microstructure and crystallization behavior at the molecular scale.Based on the movement pattern of polymer segments,this paper independently developed a computer simulation algorithm for the crystallization behavior of polymers,constructed the random motion mechanism of the molecular chain of the polymer system through the Metropolis sampling method,and studied the key technologies of the simulation method,including periodic boundaries.Conditions,random movement patterns of polymer chain segments,energy storage methods,etc.The static and dynamic properties of the polymer system are analyzed to verify that the designed computer algorithm conforms to the undisturbed polymer system.For this study,we using the Monte Carlo simulation method of polymers,the isothermal crystallization behavior was studied,the microscopic mechanism of polymer nucleation and growth during the isothermal crystallization process was explored.Because of the crystallization process of the system is studied,and the geometric shape of the nanoparticle,the surface area of the nanoparticle,the nanoparticle The microstructure of the crystallization process of nanoparticle systems with different geometric shapes was explored,and the microscopic mechanism of the crystallization process of different polymer nanocomposite systems was explored.Aiming at the crystallization behavior of the polymer nanocomposite system under the stretching conditions,the tensile force field was introduced and a random section selection model suitable for the stretching crystallization of the polymer system was constructed.Through the analysis of crystallinity,chain folding fraction and other parameters,explore Through the introduction of computer simulation methods and the reasonable construction of the model,the influence of stretching temperature and stretching speed on the crystallization behavior of the polymer pure system is revealed,and the microscopic mechanism of stretching-induced polymer crystallization is revealed.At the same time,the nucleation transformation mechanism of the polymer system in the stretching crystallization process is analyzed through the chain folding fraction and orientation parameters.Aiming at the stretching crystallization of the nanoparticle composite system,the influence of the geometric shape of the nanoparticle,the volume content of the nanoparticle,the size of the nanoparticle,the stretching temperature and the stretching speed on the crystallization behavior of the system and the law of change have been systematically studied.