Model construction method for researching rheological properties of entangled polyethylene melt by adopting coarse-grained dissipative particle dynamics
A coarse-grained polyethylene technology, applied in the field of computer simulation, can solve problems such as the difficulty in the properties of strongly entangled polyethylene melts, and achieve the effect of improving simulation efficiency
Pending Publication Date: 2022-02-18
INST OF CHEM CHINESE ACAD OF SCI
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Problems solved by technology
It is extremely difficult for atomic molecular dynamics simulations to predict the properties of strongly entangled polyethylene melts with larger molecular weights
Method used
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Embodiment 1
[0027] Taking a linear polyethylene melt with a chain length of 120 carbon atoms as an example, the specific implementation steps of the above modeling method are described (such as figure 2 shown):
[0028] (1) Using the TraPPE joint force field, at a temperature of 450K and an air pressure of 1 atm, the atomic molecular dynamics simulation of the polyethylene melt was carried out to obtain the conformation information of the system at this scale;
[0029] (2) Select a coarse-grained mapping scheme (such as figure 1 shown), the conformation obtained in step (1) is mapped, and the bond length, bond angle distribution function and radial distribution function of non-bonding particle pairs of the coarse-grained system after the analysis are mapped;
[0030] (3) Perform inverse Boltzmann transformation on the bond length, bond angle distribution function and radial distribution function of non-bonded particle pairs obtained in step (2) to obtain the initial coarse-grained force...
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The invention discloses a model construction method for researching rheological properties of an entangled polyethylene melt by adopting coarse graining dissipative particle dynamics. The method comprises the following steps of: a) simulating a polyethylene melt by using a united atomic molecular dynamics simulation method to obtain system conformation information under an atomic scale; b) mapping the conformation obtained in the step a) according to a specific coarse graining model mapping scheme, and analyzing the bond length and bond angle distribution function of a mapped coarse graining system and the radial distribution function of non-bonded particle pairs; and c) carrying out iterative Boltzmann transformation on the bond length and bond angle distribution function of the mapped coarse graining system and the radial distribution function of the non-bonded particle pairs obtained in the step b), and carrying out dissipative particle dynamics simulation under a coarse graining force field to obtain force field parameters of the coarse-grained polyethylene after . According to the method of the invention, the polyethylene melt with a chain length of 120 carbon atoms is taken as an example, and rheological properties which are very similar to those of atomic molecular dynamics simulation are obtained through the above steps.
Description
technical field [0001] The invention belongs to the field of computer simulation, and in particular relates to a model building method for studying rheological properties of entangled polyethylene melts by using coarse-grained dissipation particle dynamics. Background technique [0002] As one of the most common plastics, polyethylene (PE) plays an important role in industrial production and daily life applications. At the same time, because polyethylene has a simple chemical structure, it is often used as a typical system in scientific research. In recent years, with the advancement of computer technology and molecular simulation methods, we can use computational simulation methods to theoretically analyze the rheology and other properties of polymer systems, so as to provide predictions for the material properties of polymer systems in reality. Facilitate materials design and reduce the cost required for direct experimental synthesis studies. The molecular weight of poly...
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IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 冯禄坤姚普郭洪霞
Owner INST OF CHEM CHINESE ACAD OF SCI