Molecular dynamics based patterned surface construction method with anti-icing performance

A technology of molecular dynamics and patterned surfaces, applied in the fields of informatics, computational theoretical chemistry, design optimization/simulation, etc., can solve the problem that the microscopic mechanism cannot be well explained, the cost of time and material is large, and the accuracy of experimental conclusions is reduced. In order to achieve the effect of improving the utilization rate of computer resources, reducing the cost of computing time, and simplifying the difficulty of data processing

Pending Publication Date: 2021-11-12
NANJING UNIV OF AERONAUTICS & ASTRONAUTICS
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  • Abstract
  • Description
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AI Technical Summary

Problems solved by technology

[0004] Most of the existing research focuses on the freezing process in the graphene oxide dispersion solution, but there are few reports on the freezing delay characteristics of the two-dimensional material graphene on the surface of solid materials. At the same time, the existing experimental methods can be improved by trial and error To construct a large number of different patterned surfaces, test their anti-icing performance in batches, and then get the influence law
However, trial and error in the experiment consumes a lot of time and material costs, and various experimental environmental conditions also reduce the accuracy of the experimental conclusions, and the microscopic mechanism of ice nucleation cannot be well explained

Method used

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  • Molecular dynamics based patterned surface construction method with anti-icing performance
  • Molecular dynamics based patterned surface construction method with anti-icing performance
  • Molecular dynamics based patterned surface construction method with anti-icing performance

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Experimental program
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Embodiment 1

[0042] Such as figure 1 As shown, the patterned surface construction method with anti-icing performance based on molecular dynamics includes the following steps:

[0043] 1) Based on the molecular dynamics simulation software LAMMPS, the basic model of graphene nanosheets-substrate planes and water with different sizes and distributions is established: using a three-dimensional periodic box, first establish an infinite length and four atomic layer thickness on the XY axis The left and right substrate planes control the size of the graphene sheet and fix it on the substrate plane, the distance between the graphene sheet and the substrate plane is fixed, and the distribution of the graphene sheet on the substrate plane is controlled to be uniform (to meet the periodic boundary conditions ), fix the distance between the graphene sheets to obtain a patterned surface; fix all the atomic coordinates of the entire patterned surface, place water molecules on the surface, ensure that t...

Embodiment 2

[0061] The patterned surface construction method with anti-icing performance based on molecular dynamics is as follows:

[0062] 1) Based on the molecular dynamics simulation software LAMMPS, a metal aluminum substrate plane-single layer graphene surface configuration and water contact model was established. Using a three-dimensional periodic box, the size of the box is 9.74nm×9.76nm. First, an infinitely long aluminum plane substrate with a thickness of 3 atomic layers is established in the XY plane, and the (100) crystal plane is intercepted, and then graphene sheets are placed horizontally on the substrate plane. . The single-layer size of the graphene sheet is 2.85nm×3.27nm, the distance between the sheets is 2nm in the x direction, and 1.5nm in the y direction, and the distance between the graphene sheet and the substrate plane is 0.6nm and is evenly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the grap...

Embodiment 3

[0070] The patterned surface construction method with anti-icing performance based on molecular dynamics is as follows:

[0071] 1) Based on the molecular dynamics simulation software LAMMPS, a metal aluminum substrate plane-single layer graphene surface configuration and water contact model was established. Using a three-dimensional periodic box, the size of the box is 9.74nm×9.76nm. First, an infinitely long aluminum plane substrate with a thickness of 3 atomic layers is established in the XY plane, and the (100) crystal plane is intercepted, and then graphene sheets are placed horizontally on the substrate plane. . The single-layer size of the graphene sheet is 2.85nm×3.27nm, the distance between the sheets is 2nm in the x direction, and 1.5nm in the y direction, and the distance between the graphene sheet and the substrate plane is 0.6nm and is evenly distributed on the plane. After the patterned surface is established, the atomic coordinates of the substrate and the grap...

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Abstract

The invention belongs to the technical field of material surface design, and discloses a molecular dynamics based patterned surface construction method with anti-icing performance. A molecular dynamics theory and simulation calculation software are adopted to design a non-uniform nucleation model of the patterned surface with different gap configurations in contact with liquid water, simulation calculation is performed on the icing temperature, the icing time and the ice type structure state of water on the surface, a water molecule potential energy model with higher calculation efficiency is selected, the non-uniform nucleation icing inhibition performance of patterned surface configuration on water is evaluated based on a calculation result, then a micro mechanism of heterogeneous surface icing nucleation is explained from a molecular scale, the resource consumption and the trial and error cost of an actual test are reduced, and a theoretical basis is provided for experimental exploration, product design and process optimization of a novel patterned anti-icing surface design.

Description

technical field [0001] The invention belongs to the technical field of material surface design, and in particular relates to a method for constructing a patterned surface with anti-icing performance based on molecular dynamics simulation. Background technique [0002] The freezing of water in a supercooled environment is a very common phenomenon in nature, but when it comes to some special working conditions that do not want to freeze, such as aircraft, power transmission equipment, ships, and road traffic, the surface of the object Abnormal icing will cause serious economic, energy, safety problems and environmental hazards. The performance process of ice is complex and diverse, from nucleation to subsequent growth to the final adhesion on the surface of the material, and finally to the formation of different ice crystals, which brings challenges to the design of different anti-icing materials for different icing conditions. great difficulty. Therefore, the study of the m...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G06F30/25G06F119/08G06F119/14
CPCG16C10/00G06F30/25G06F2119/08G06F2119/14
Inventor 沈一洲陶杰蒋彪许杨江山
Owner NANJING UNIV OF AERONAUTICS & ASTRONAUTICS
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