Model construction method for coarse-grained molecular dynamics study on water-surfactant-liquid crystal three-phase mixed system

A surfactant and molecular dynamics technology, used in special data processing applications, instruments, electrical digital data processing, etc., can solve the problem that theoretical research is too abstract, it is difficult to reveal the dynamic mechanism of the interface microstructure, and the microscopic mechanism is not clear, etc. problem, to achieve the effect of improving the coupling effect

Inactive Publication Date: 2015-11-25
INST OF CHEM CHINESE ACAD OF SCI
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Problems solved by technology

[0003] Although the anchoring phenomenon of liquid crystal molecules at the water-liquid crystal interface has attracted numerous experimental and theoretical studies in the past decade, the microscopic mechanism at the molecular scale is still unclear. For example, the anchoring phenomenon of surfactants at the water-liquid crystal interface Self-assembled structure and its coupling mechanism with liquid crystal alignment order, etc.
However, since this interface is often deeply buried between two bulk solutions, it is difficult to reveal the microstructure of the interface and the kinetic mechanism of anchoring transition through experimental characterization, and the theoretical research is too abstract. Therefore, we provide a coarse-grained molecular Kinetic study of water-surfactant-liquid crystal three-phase mixed system model construction method to study the anchoring transition behavior of rod-like liquid crystal molecules at the water-liquid crystal interface

Method used

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  • Model construction method for coarse-grained molecular dynamics study on water-surfactant-liquid crystal three-phase mixed system
  • Model construction method for coarse-grained molecular dynamics study on water-surfactant-liquid crystal three-phase mixed system
  • Model construction method for coarse-grained molecular dynamics study on water-surfactant-liquid crystal three-phase mixed system

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Embodiment 1

[0022] Construction method of three-component amphiphile coarse-grained model water-surfactant molecule:

[0023] 1. The water molecule W 1 Represented by a single spherical coarse-grained particle, using the Lenard-Jones interaction potential energy between each other;

[0024] 2. Surfactant molecule H 4 T 4 A 4-head and 4-tail diblock chain structure is adopted, in which, the head chain segment contains 4 coarse-grained particles and adopts the same fully flexible structure; the tail chain segment contains 4 coarse-grained particles, and the The bond interaction is connected into a semi-flexible chain segment, compared with the rod-like liquid crystal molecule M 1 , the tail segment has a larger molecular aspect ratio, which is beneficial to more liquid crystal molecules M 1 Interspersed into the interface layer to improve the tail segment and liquid crystal molecule M 1 coupling effect;

[0025] 3. In the process of model construction, all particles satisfy periodic b...

Embodiment 2

[0028] Construction method of three-component amphiphile coarse-grained model water-surfactant-disordered phase liquid crystal molecules:

[0029] 1. The water molecule W 1 Represented by a single spherical coarse-grained particle, using the Lenard-Jones interaction potential energy between each other;

[0030] 2. The liquid crystal molecules M 1 Represented by a single ellipsoid coarse-grained particle, each particle is regarded as an axisymmetric ellipsoid, and each particle is described by the position of the particle center of mass and a unit pointing vector along the main axis, and the Gay-Berne interaction potential;

[0031] 3. Surfactant molecule H 4 T 4 A rod-coil type double-block chain structure is adopted, in which the rod chain segment contains 4 coarse-grained particles, and the liquid crystal molecule M 1 The same semi-flexible rod structure is adopted; the coil segment contains 4 coarse-grained particles, which are connected into a flexible segment through...

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Abstract

The present invention discloses a model construction method for a coarse-grained dynamics study on a water-surfactant-liquid crystal three-phase mixed system. The method comprises the following steps: a) constructing a coarse-grained model of a water molecule; b) constructing a coarse-grained model of a liquid crystal molecule; c) constructing a coarse-grained model of a surfactant molecule; and d) setting interaction parameters among the molecules. The water molecule is one coarse-grained spherical particle, the liquid crystal molecule is one coarse-grained spheroidal particle, and the surfactant molecule is the coarse-grained model of a ball chain with 4 heads and 4 ends.

Description

technical field [0001] The invention belongs to the technical field of computer molecular simulation, and in particular relates to a method for constructing a model of a coarse-grained molecular dynamics study on a water-surfactant-liquid crystal three-phase mixed system. Background technique [0002] In the last ten years, new water-liquid crystal interfaces have become a new research hotspot, attracting numerous experimental, theoretical and simulation studies for their potential application value and unique interface properties. This new type of interface system is essentially different from the common solid-liquid crystal interface. Taking the influence of interface adsorption on the anchor orientation as an example, there are about four points of difference between the two: 1. The thermodynamics of the adsorbed surfactant at the interface Different states: In the equilibrium state, the concentration of the surfactant in the aqueous solution determines its chemical poten...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 欧阳宇廷郭洪霞
Owner INST OF CHEM CHINESE ACAD OF SCI
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