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Method for predicting critical micelle concentrationof surfactant based on ab initio model

A technology of critical micelle concentration and surfactant, applied in chemical property prediction, computational theoretical chemistry, instrumentation, etc., can solve problems such as large deviations

Pending Publication Date: 2021-04-13
SHENZHEN JINGTAI TECH CO LTD
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Problems solved by technology

For example, the single-chain mean field (SCMF) theory, which considers molecular conformation and intermolecular interactions, has also been gradually developed as a method for predicting CMC. However, these basic models are not used in actual surfactants due to their approximation and simplification. It is easy to cause large deviations in system prediction

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  • Method for predicting critical micelle concentrationof surfactant based on ab initio model
  • Method for predicting critical micelle concentrationof surfactant based on ab initio model
  • Method for predicting critical micelle concentrationof surfactant based on ab initio model

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Embodiment Construction

[0035] The following will clearly and completely describe the technical solutions in the embodiments of the present invention with reference to the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only some, not all, embodiments of the present invention. Based on the embodiments of the present invention, all other embodiments obtained by persons of ordinary skill in the art without making creative efforts belong to the protection scope of the present invention.

[0036] The following non-ionic surfactant polyethoxylated molecule C 12 EO 12 and C 10 EO 6As an example, the CMC prediction process is described. First, we used Packmol software to build the corresponding single-molecule and single-micelle solution models for the target surfactant molecules. For each model, we use the SDK coarse-grained force field to perform MD simulation respectively. For the detailed conditions of the simulation, refer to the specific ...

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Abstract

The invention discloses a method for predicting the critical micelle concentration of a surfactant based on an ab initio model. The method comprises the following steps: obtaining a recursive model according to statistical thermodynamics of chemical potential; after the occupied volume and the chemical sites of micelles with different sizes are obtained through molecular dynamics simulation calculation, adopting the recursion model to express the concentration of the (n + 1) polymer into an analytical function of the concentrations of the monomer and the n polymer; ff the monomer concentration is used as a starting point, sequentially calculating the concentrations of n polymers with different sizes by using the recursive equation, wherein n is equal to 2, 3,..., so that the size of the CMC is deduced. The method provided by the invention can be applied to various types of surfactants.

Description

technical field [0001] The invention belongs to the technical field of surfactants, in particular to a method for predicting the critical micelle concentration of surfactants based on an ab initio model. Background technique [0002] Surfactants are a class of functional molecules consisting of hydrophobic and hydrophilic groups that are widely used in consumer products, materials synthesis, catalytic processes, and the chemical industry. Critical micelle concentration (CMC) is one of the most important properties of surfactants, which determines the concentration distribution of surfactants in solution and on the surface, thus affecting the performance of surfactants to a large extent. Predicting the critical micelle concentration of surfactant molecules through first-principles calculations can screen molecules more efficiently with a smaller cost. In addition, computational simulations can elucidate the microscopic details of polymerization-related structural and energet...

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Application Information

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IPC IPC(8): G16C10/00G16C20/30
CPCG16C10/00G16C20/30
Inventor 沈喆马健温书豪赖力鹏
Owner SHENZHEN JINGTAI TECH CO LTD
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