A method and system for predicting thermodynamic properties of surfactants
A surfactant and thermodynamic technology, applied in the field of predicting the thermodynamic properties of surfactants, can solve the problems of reducing the development cycle of CA and the long cycle of thermodynamic properties, and achieve the effect of reducing development costs and rapid prediction.
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Embodiment 1
[0054] In order to better understand the technical solutions and technical effects of the present invention, specific embodiments will be described in detail below in conjunction with schematic flow charts. like figure 1 Shown, the inventive method comprises the following steps:
[0055] Step S01, determine the molecular configuration of the polymer surfactant, and determine the action point according to the molecular configuration.
[0056] In the embodiment of the present invention, the configuration of the surfactant molecule may be a semi-free chain. Generally, the polymer CA used in the CMP system can be simplified as a chain polymer, and the common polymer chains include free linkage chains, semi-free chains, and rotational isomer chains. Semi-free chains have high simulation accuracy in the process of describing real polymer systems. Therefore, in this embodiment, semi-free chains are mainly used as the analysis object, and each atom in the molecule is used as the int...
Embodiment 2
[0120] Different from Example 1, the action points of the PRISM theory in Example 2 are atomic groups divided according to certain rules, which makes the polymer configuration model more streamlined, and according to the action points, by constructing the PRISM theoretical model, high The thermodynamic properties of molecular CA further reduce the amount of calculation in the simulation process and shorten the development cycle of polymer CA. In this embodiment, only the different parts from the first embodiment are described, and the same parts are only briefly explained.
[0121] In order to better understand the technical solutions and technical effects of the present invention, specific embodiments will be described in detail below in conjunction with schematic flow charts. like figure 1 Shown, the inventive method comprises the following steps:
[0122] Step S11, determining the molecular configuration of the polymer surfactant, and determining the action point accordin...
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