CN114741885B - Method for accurately regulating and controlling wettability of double-layer two-dimensional material based on interlayer spacing - Google Patents
Method for accurately regulating and controlling wettability of double-layer two-dimensional material based on interlayer spacing Download PDFInfo
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- 239000000463 material Substances 0.000 title claims abstract description 59
- 239000010410 layer Substances 0.000 title claims abstract description 53
- 239000011229 interlayer Substances 0.000 title claims abstract description 23
- 238000000034 method Methods 0.000 title claims abstract description 22
- 230000001105 regulatory effect Effects 0.000 title claims abstract description 11
- 230000001276 controlling effect Effects 0.000 title claims abstract description 10
- 239000007788 liquid Substances 0.000 claims abstract description 41
- 238000009736 wetting Methods 0.000 claims abstract description 25
- 239000007787 solid Substances 0.000 claims abstract description 9
- 238000012512 characterization method Methods 0.000 claims abstract description 3
- 239000011343 solid material Substances 0.000 claims description 51
- 230000003993 interaction Effects 0.000 claims description 14
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- 230000015572 biosynthetic process Effects 0.000 claims 1
- 238000002474 experimental method Methods 0.000 abstract description 3
- 239000002086 nanomaterial Substances 0.000 abstract description 3
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical compound [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 description 11
- 229910021389 graphene Inorganic materials 0.000 description 11
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 description 10
- 238000004364 calculation method Methods 0.000 description 8
- 238000000329 molecular dynamics simulation Methods 0.000 description 6
- 238000005381 potential energy Methods 0.000 description 4
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- 125000004432 carbon atom Chemical group C* 0.000 description 1
- 238000007385 chemical modification Methods 0.000 description 1
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- 125000004435 hydrogen atom Chemical group [H]* 0.000 description 1
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- CWQXQMHSOZUFJS-UHFFFAOYSA-N molybdenum disulfide Chemical compound S=[Mo]=S CWQXQMHSOZUFJS-UHFFFAOYSA-N 0.000 description 1
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Abstract
A method for accurately regulating and controlling the wettability of a double-layer two-dimensional material based on interlayer spacing belongs to the technical field of calculating two-dimensional nano materials. First, a numerical model of the wetting of the two-layer two-dimensional material is established. Secondly, establishing a wettability characterization theory based on the numerical model. By calculating the adhesion energy W between solids and liquids in a wetting system a And substituting the adhesion energy into a wetting theory formula so as to establish an expression of a wetting theory numerical model contact angle. Finally, by the above steps, an explicit relationship of contact angle θ to layer spacing d characterizing wettability is established. The method can realize the accurate regulation and control of the wettability based on the interlayer spacing of the two-dimensional material, and the established theoretical model can accurately, quickly and effectively calculate the contact angle of the liquid on the surface of the corresponding material, thereby greatly improving the efficiency, providing a new strategy for constructing the surface of the material with controllable wettability, and avoiding the problems of high cost, difficult operation, poor applicability and the like caused by experiments.
Description
Technical Field
The invention belongs to the technical field of calculation of two-dimensional nano materials, and relates to a method for accurately regulating and controlling wettability of a double-layer two-dimensional material based on interlayer spacing.
Technical Field
Materials with variable surface wettability have attracted the attention of researchers in the field of material science and engineering. The method has wide development prospects in the fields of medicine, electronics, oceans and the like, such as micro-nano fluid equipment, oil-water separation intelligent films, biotechnology and the like. Meanwhile, the nanometer two-dimensional materials such as graphene and molybdenum disulfide have a crucial effect in the research of realizing many leading-edge problems in the world such as superconductivity, seawater desalination and sewage treatment by virtue of special atomic structures and excellent physical properties of the materials. Therefore, the design and preparation of the two-dimensional material with variable surface wettability have important scientific significance and application value.
At present, the realization method of the surface of the material with variable wettability is mainly based on the external field effect. For example, the microstructure of the material surface is changed by applying a force field such as mechanical stretching, or the wettability of the material surface is changed by changing an external field such as temperature, light and pH value. However, the material structure required for the wettability-controllable surface is complicated, and the wettability of the material surface cannot be precisely controlled, so that the operation difficulty is high, the cost is high, and the applicability is poor.
With the development of scientific technology and the continuous and deep research on nano materials, the discovery of the wetting transparent property of the graphene and the successful preparation of the single-layer graphene provide a new way for the real-time and accurate regulation and control of the surface wetting property.
Disclosure of Invention
The invention provides a method for accurately regulating and controlling the wettability of a double-layer two-dimensional material based on interlayer spacing, and matched verification implementation is carried out through molecular dynamics simulation. On one hand, the method avoids chemical modification and experimental preparation, and realizes the accurate control of the surface wettability in a large range (0-180 ℃) by controlling the interlayer spacing of the two-dimensional material under the condition of not changing the material property; on the other hand, the numerical simulation method effectively avoids the inconvenience and cost of experimental operation. Therefore, the invention can provide an efficient and feasible method for regulating and controlling the wettability of the two-dimensional material.
In order to achieve the purpose, the technical scheme of the invention is as follows:
a method for accurately regulating and controlling the wettability of a double-layer two-dimensional material based on interlayer spacing comprises the following steps:
the method comprises the following steps: and establishing a numerical model of the wetting of the double-layer two-dimensional material.
All numerical models were built by MATLAB software programming. Firstly, two periodic single-layer two-dimensional materials are established to form a solid material with a double-layer structure, the texture of the solid material is uniform and continuous, and the surface density of the solid material on the upper layer is
The areal density of the lower solid material is
Secondly, the two single-layer two-dimensional materials are kept parallel to each other, and the layer distance is d. Defining as a liquid a layer of a homogeneous and continuous texture, having a bulk density p, above and parallel to the surface of the two layers of solid material L . The surface of the upper layer of solid material is at a distance d from the bottom surface of the liquid e . The energy parameter of van der Waals interaction between the upper solid material and the liquid is epsilon u Distance parameter is σ u The energy parameter of the van der Waals interaction between the underlying solid material and the liquid is ε l Distance parameter is σ l . The solid material and the liquid together constitute a wetting system.
ε u And σ u The material properties of the solid material constituting the upper layer,
ε l and σ l The material properties that make up the underlying solid material.
Step two: and establishing a wetting property characterization theory based on the numerical model. By calculating the adhesion energy W between solid and liquid in a wetting system a And substituting the adhesion energy into a wetting theory formula so as to establish an expression of a wetting theory numerical model contact angle.
Expression of the adhesion energy W between solid and liquid by the total energy of van der Waals interactions between solid and liquid molecules a . Upper monolayer of solid materialAdhesion energy between material and liquid
The adhesion energy between the liquid and the lower layer of the solid material is obtained by the Van der Waals interaction integral of the molecules in the upper layer of the solid material and the molecules in the liquid
Obtained from the integration of van der waals interactions of molecules in the underlying solid material with liquid molecules. Thus, the adhesion energy W between the two-dimensional material and the liquid a Can be formed by superposing the adhesion energy between the solid materials of the upper layer and the lower layer and the liquid:
according to Young-Dupr wetting theory model:
W a ＝γ LV (1+cosθ) (2)
wherein, γ LV θ represents the contact angle of a liquid when wetted on the surface of a solid material, which is the surface tension of the liquid. The formula (1) and (2) are combined, and the expression of the contact angle is obtained as follows:
step three: calculating a contact angle theta in formula (3) according to the material properties of the upper layer solid material and the lower layer solid material in the step one, wherein the interlayer distance d between the upper layer solid material and the lower layer solid material is an independent variable. Through the steps, an explicit relational expression of a contact angle theta and an interlayer spacing d for representing wettability is established, and the effect of regulating the overall wettability of the double-layer material by the interlayer spacing is achieved.
Meanwhile, the molecular dynamics method is adopted to carry out simulation calculation on the wettability of the homogeneous two-dimensional material, and the regulation and control capability of the method is further improved.
The invention has the beneficial effects that:
the method for accurately regulating and controlling the wettability of the double-layer two-dimensional material based on the interlayer spacing can realize accurate regulation and control of the wettability based on the interlayer spacing of the two-dimensional material, and the established theoretical model can accurately, quickly and effectively calculate the contact angle of liquid on the surface of the corresponding material, so that the efficiency is greatly improved, a new strategy is provided for constructing the surface of the material with controllable wettability, and the problems of high cost, difficult operation, poor applicability and the like caused by experiments are avoided.
Drawings
FIG. 1 is a schematic diagram of a theoretical model of wetting control.
Fig. 2 shows wettability effects corresponding to different LJ potential energy parameters.
FIG. 3 is a schematic diagram of the wetting process and model structure verified by molecular dynamics method. (a) an initial configuration elevation; (b) a balanced configuration elevation; (c) details of the model structure.
Fig. 4 is a graph comparing the contact angle calculation result of the theoretical numerical model with the result of the molecular dynamics simulation.
DETAILED DESCRIPTION OF EMBODIMENT (S) OF INVENTION
The following further describes a specific embodiment of the present invention with reference to the drawings and technical solutions.
The invention selects a coupling system of double-layer graphene and water as a numerical model, as shown in figure 1.
Selecting two single-layer graphene materials with infinite length to form a solid material with a double-layer structure, wherein the solid material is uniform and continuous in texture, and the surface density of the upper-layer solid material
And areal density of the underlying solid material
Equal, using ρ S Uniformly expressed, rho can be calculated by the hexagonal unit cell molecular structure of graphene S Has a value of
Between two pieces of graphene materialAre parallel to each other and are separated by a distance d. The liquid is defined as the infinite water which is above and parallel to the surface of the upper layer of solid material, has uniform and continuous texture and has bulk density rho L The rho of the water can be calculated according to the mass of the water molecules and the density of macroscopic water L Has a value of
The surface of the upper layer of solid material is at a distance d from the bottom surface of the liquid e . The potential energy parameter of the van der Waals interaction between the upper layer solid material and the liquid is epsilon u Distance parameter is σ u The potential energy parameter of the van der Waals interaction between the underlying solid material and the liquid is epsilon l Distance parameter is σ l 。
The double-layer graphene material and water together form a wetting system. Rho s 、ε u And σ u Material property, p, of the solid material constituting the upper layer s 、ε l And σ l The material properties that make up the underlying solid material. The positions of the double-layer graphene material and all particles in water in a three-dimensional Cartesian coordinate system are compiled and output through software MATLAB.
The van der waals interactions between graphene molecules and water molecules are described using the Lennard-Jones (LJ) potential function. To enable calculation of a wide range of wetting behavior, the potential energy parameter ε u And ε l Sequentially set to 0.05kcal/mol, 0.105kcal/mol and 0.125kcal/mol, thereby respectively representing the surfaces of hydrophobic, neutral and hydrophilic materials, and two-by-two phase groups constitute the combination of nine wettability materials. Parameters of LJ potential function
Interlayer spacing of d to
Is a space, from
Gradually increase to
135 wettability regimes were set.
According to the analytical formula of the adhesion energy of single-layer graphene to bulk polymer (Journal of the Mechanics and Physics of Solids,2006,54:
and (3) and (4) in a joint mode, and substituting parameters to obtain a result of the contact angle theta under the corresponding interlayer spacing d in 135 wettability working conditions, so that the wettability of the double-layer two-dimensional material with the interlayer spacing d can be represented.
In order to verify the accuracy of the results, the molecular dynamics simulation software LAMMPS was used in the case to numerically simulate the 135 operating conditions. The boundary condition is set to be periodic, the ensemble is NVT, and the temperature of the system is kept to be 300K by using a Nos é/Hoover thermostat; the force field is a built-in GROMACS LJ potential function of 12-6 types, and the cutoff radius is
The long-range coulomb force is considered through the PPPM algorithm, and the interaction between carbon atoms and hydrogen atoms is ignored; TIP4P-Ew is selected as a water molecule model, and the number of the TIP4P-Ew is 4000; three calculations were made for each set of operating conditions. The molecular dynamics method verifies the wetting process and the model structure are shown in FIG. 3.
After the treatment of extracting the gas-liquid interface from the simulated wet steady-state configuration, the calculation of the contact angle value is given by the way of three-dimensional ellipsoid fitting. The results of the theoretical model and the results of the molecular dynamics simulation are presented in fig. 4, and it can be seen that the contact angle calculation results of the two methods are basically consistent in 135 wetting conditions, and show good linear correlation, the ratio is close to 1, and the error is only 5.2%. The calculation example proves the feasibility of the method provided by the invention, namely the precise regulation and control of the wettability are realized based on the interlayer spacing of the two-dimensional material, the contact angle of the liquid on the surface of the corresponding material can be accurately, quickly and effectively calculated by the established theoretical model, the efficiency is greatly improved, the cost and difficulty brought by experiments are avoided, and a new thought is provided for the research and preparation of the wettability-controllable surface.
In summary, the present invention is only a specific embodiment, but the scope of the present invention is not limited thereto, and any engineering person skilled in the art can make some changes within the technical scope of the present invention, such as adjusting parameters of the two-dimensional material, etc., and should be considered as infringing the scope of the present invention. Therefore, the protection scope of the present invention shall be subject to the protection scope of the claims.
Claims (1)
1. A method for accurately regulating and controlling the wettability of a double-layer two-dimensional material based on interlayer spacing is characterized by comprising the following steps:
the method comprises the following steps: establishing a numerical model of the wetting of the double-layer two-dimensional material;
firstly, two periodic single-layer two-dimensional materials are established to form a solid material with a double-layer structure, the texture of the solid material is uniform and continuous, and the surface density of the solid material on the upper layer is
The areal density of the lower solid material is
Secondly, the two single-layer two-dimensional materials are kept parallel to each other, and the interlayer distance is d; defining as a liquid a region lying above and parallel to the surface of the two layers of solid material, having a uniform and continuous texture and a bulk density of ρ L (ii) a The surface of the upper layer of solid material is at a distance d from the bottom surface of the liquid e (ii) a The energy parameter of van der Waals interaction between the upper solid material and the liquid is epsilon u Distance parameter is σ u The energy parameter of the van der Waals interaction between the underlying solid material and the liquid is ε l Distance parameter is σ l (ii) a The solid material and the liquid jointly form a wetting system;
ε u and σ u The material properties that make up the upper layer of solid material,
ε l and σ l Material properties of the underlying solid material;
step two: establishing a wettability characterization theory based on the numerical model; by calculating the adhesion energy W between solid and liquid in a wetting system a Substituting the adhesion energy into a wetting theory formula so as to establish an expression of a wetting theory numerical model contact angle;
expression of the adhesion energy W between solid and liquid by the total energy of van der Waals interactions between solid and liquid molecules a (ii) a Adhesion energy between the upper monolayer material of solid material and liquid
The adhesion energy between the liquid and the lower layer of the solid material is obtained by the Van der Waals interaction integral of the molecules in the upper layer of the solid material and the molecules in the liquid
Obtained by integration of Van der Waals interaction between molecules in the lower layer solid material and liquid molecules; thus, the adhesion energy W between the two-dimensional material and the liquid a Can be formed by superposing the adhesion energy between the solid materials of the upper layer and the lower layer and the liquid:
according to Young-Dupr wetting theory model:
W a ＝γ LV (1+cosθ) (2)
wherein, γ LV θ represents the contact angle of a liquid when wetted on the surface of a solid material, which is the surface tension of the liquid; simultaneous formation of the formulas (1) and (2) to obtain the contact angleThe expression of (a) is:
step three: calculating a contact angle theta in a formula (3) according to the material properties of the upper layer solid material and the lower layer solid material in the step I, wherein the interlayer spacing d between the upper layer solid material and the lower layer solid material is an independent variable; through the steps, an explicit relational expression of a contact angle theta and an interlayer distance d representing wettability is established, and the effect of regulating the overall wettability of the double-layer material by the interlayer distance is realized, namely, the precise regulation of the wettability can be realized based on the interlayer distance of the two-dimensional material.
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