KR20180042716A - Characteristic evaluation method of a polymeric binder using molecular dynamics - Google Patents

Abstract

Disclosed is a method of evaluating characteristics of a polymeric binder by using molecular dynamics, capable of confirming an optical property of a film by predicting the structure of a polymeric binder containing dye used for a fluorescent film. The method includes: a step (a) of selecting a polymeric binder containing fluorescent dye, and then, confirming an oligomer structure; a step (b) of optimizing the structure of the polymeric binder; a step (c) of repeating calculation until the density of the polymeric binder in a solution becomes constant to stabilize the structure of the polymeric binder; a step (d) of confirming an arrangement of the polymeric binder when the structure is stabilized; and a step (e) of obtaining I(Q) value of Mathematical formula 1 shown below in relation to the structure of the polymeric binder. [Mathematical formula] In relation to Mathematical formula 1, Q is a scattering vector, I(Q) is scattering intensity, j and k are atoms corresponding to j and k, fj(Q) and fk(Q) are form factors coming from an atom position of each of the j and k, and the last one is a distance between the atom positions of the j and k.

Description

TECHNICAL FIELD The present invention relates to a method for evaluating the properties of a polymeric binder using molecular dynamics,

The present invention relates to a method for evaluating the properties of a polymeric binder using molecular dynamics, and more particularly, to a method for evaluating the properties of a polymeric binder including a polymer using a molecular dynamics And a method of evaluating properties of a binder.

Photobleaching is a phenomenon in which a dye absorbs energy and then excites it and then irradiates it to return to the ground state. Covalent bonding, etc., resulting in breakage of the structure and failure to return to the existing structure. In the case of an organic fluorescent material used for a fluorescent film, due to such a light discoloration phenomenon, Is known to be shortened.

Therefore, in order to prevent the light discoloration phenomenon of the organic fluorescent material, it is preferable to use a polymer binder or the like so that the fluorescent material does not come in contact with oxygen, moisture or the like. When such a polymer binder is used, the deformation of the fluorescent substance contained in the binder is minimized because the polymer binder spreads widely in the coating liquid without being aggregated during film production, thereby maximizing the area of the polymer binder in the film , Whereby the light resistance of the film can be improved and the color difference of the film can be minimized.

On the other hand, in the fluorescent film using such a polymer binder, confirmation and evaluation of the optical properties of the film as to whether or not the polymer binder can effectively block oxygen and moisture should be performed.

Korea Patent No. 10-0756173

As described above, it is necessary to confirm and evaluate the optical characteristics of the film as to whether or not the polymer binder can effectively block oxygen and moisture, and the fluorescent film using the polymer binder is required to be prepared by preparing a fluorescent film according to the composition of the solvent Evaluation can be made, but in this case, since it takes a long time, an efficient method for evaluating the optical properties of the film should be sought to improve it.

Accordingly, an object of the present invention is to provide a method for evaluating the properties of polymeric binders using molecular dynamics, which can confirm the optical properties of a fluorescent film promptly only by the structure of a polymeric binder including a fluorescent dye and the composition of a solvent by using molecular dynamics .

In order to accomplish the above object, the present invention provides a method for fabricating a light emitting device, comprising the steps of: (a) identifying a polymer binder containing a fluorescent dye and then identifying an oligomer structure; (b) determining the number of molecules of the solvent in accordance with the concentration of the polymeric binder, and then mixing the polymer with the polymeric binder to optimize the structure of the polymeric binder; (c) repeating the calculation until the density of the polymeric binder in the solution becomes constant so that the structure of the polymeric binder is stabilized by the NPT ensemble method using molecular dynamics; (d) if the structure is stabilized, calculating the NVT ensemble method using molecular dynamics and confirming the arrangement form of the polymeric binder; And (e) obtaining a value I (Q) of the polymer binder structure by the scattering method for confirming the degree of cohesion between polymers, wherein the value of I (Q) of the formula The present invention provides a method for evaluating the properties of a polymeric binder using molecular dynamics, characterized in that the higher the maximum value, the higher the degree of cohesion between polymers, and the smaller the degree of cohesion is, the smaller the maximum area is obtained during coating, thereby minimizing the deformation of the fluorescent substance.

[Equation 1]

는 j 및 k의 원자 위치(atom position) 사이의 거리 벡터이다.In the above Equation 1, Q is a scattering vector, I (Q) is a scattering intensity, j and k are atoms corresponding to j, k, fj (Q) And fk (Q) are the form factors that arise at each atom position of j and k,

Is a distance vector between the atom positions of j and k.

According to the method of evaluating the characteristics of the polymeric binder using the molecular dynamics according to the present invention, the optical characteristics of the fluorescent film can be quickly confirmed by the molecular dynamics only by the structure of the polymer binder including the fluorescent dye and the composition of the solvent.

FIG. 1 is a view showing different structures of a polymer binder according to each solvent according to an embodiment of the present invention. FIG.
FIG. 2 is a view showing the degree of agglomeration of a polymer binder according to each solvent by using a scattering method according to an embodiment of the present invention. FIG.

Hereinafter, the present invention will be described in detail with reference to the accompanying drawings.

A method of evaluating the properties of a polymeric binder using molecular dynamics according to the present invention comprises the steps of: (a) identifying a polymeric binder containing a fluorescent dye and then confirming an oligomer structure; (b) (B) determining the number of molecules of the solvent, and then mixing the polymer binder with the polymer binder to optimize the structure of the polymer binder; and (c) using the molecular dynamics to make the structure of the polymer binder stabilized by the NPT ensemble method. Repeating the calculation until the density of the polymer binder is stabilized; (d) if the structure is stabilized, determining the arrangement form of the polymer binder by using NVT ensemble method using molecular dynamics; and (e) By the scattering method for confirming the cohesion, the I (Q) value of the following formula (1) for the polymeric binder structure Comprising the step of, the higher the maximum value of the I (Q) value, the greater the degree of compaction between the polymer, the more agglomeration is low ensuring the largest area when the coating is characterized in that the minimal deformation of the fluorescent material.

[Equation 1]

는 j 및 k의 원자 위치(atom position) 사이의 거리 벡터이다.In the above Equation 1, Q is a scattering vector, I (Q) is a scattering intensity, j and k are atoms corresponding to j, k, fj (Q) And fk (Q) are the form factors that arise at each atom position of j and k,

Is a distance vector between the atom positions of j and k.

The method for evaluating the properties of the polymer binder using the molecular dynamics according to the present invention is to confirm the optical characteristics of the film as to whether the polymer binder in the fluorescent film can effectively block oxygen and moisture, The interaction between the binder polymer and the solvent is analyzed only by the structure of the binder polymer and the composition of the solvent to determine whether the polymer effectively blocks oxygen and moisture at the time of film formation And it is also advantageous that the optical characteristics of the film due to the change of the solvent can be efficiently confirmed in a short time.

Hereinafter, a method for evaluating the properties of the polymeric binder using the molecular dynamics according to the present invention will be described in more detail. The step (a) of identifying the oligomer structure after designating the polymer binder containing the fluorescent dye is a step of confirming the structure of the specific polymer binder including the fluorescent material, and the structure of the polymer binder Is to compare and contrast with the structure when the polymeric binder is dissolved in the solvent to be changed. The fluorescent material is a dye having a fluorescent component. Conventional fluorescent dyes can be used. Cyanine-based fluorescent dyes including a sulfo-cyanine dye, boron-dipyrromethene-based fluorescent dyes Dyes and the like, and trade names include Abberior Dyes and SureLight Dyes. The polymer binder is a binder of a polymer component used to prevent the fluorescent dye (fluorescent material) from coming into contact with oxygen or moisture, and can be used without any particular limitation as long as it can achieve the above object. The styrene- Examples thereof include nitrile resin (SAN), ethylene vinyl acetate (EVA), polyethylene (PE), polypropylene (PP), polystyrene (PS) and polymethylmethacrylate (PMMA).

Next, the number of molecules of the solvent is determined according to the concentration of the polymeric binder, and the polymeric binder is mixed with the polymeric binder (precisely, the polymeric binder is dissolved in a solvent) to optimize the structure of the polymeric binder (step b). The reason why the solvent should be determined by the number of molecules suitable for the concentration of the polymer binder is that the structure differs depending on the concentration of the polymer, and therefore, it is necessary to adjust the concentration of the polymer used in the actual coating solution. In addition, optimizing the structure of the polymer binder means that the structure of the polymer becomes the most stable state in energy, and the structure optimization is achieved by a method of obtaining a structure in which the molecular structure energy is minimized by applying molecular mechanics.

Subsequently, the calculation is repeated (step c) until the density of the polymeric binder in the solution becomes constant so that the structure of the polymeric binder is stabilized by the NPT ensemble method using molecular dynamics. The isothermal-isobaric ensemble (NPT ensemble) is a probability distribution in which the number of particles in the system, the pressure of the system, and the temperature of the system are fixed with the fixed system, and step c is a Newton's equation ) Is calculated based on the behavior of the material.

Stabilizing the structure of the polymer binder by means of this means that the movement of the molecules is calculated through the molecular dynamics program (FORCITE, GROMACS, LAMMPS) to mean that the physical properties of the polymer are stabilized by the change of pressure, , One assumes that the structure is stable when there is little change in the density over time and is typically structurally optimized if it is calculated for 1 to 2 ns. Meanwhile, the structure optimization is a process for making the polymer structure have an energy-stable structure, and the structure stabilization is a process for going to the equilibrium state without causing a difference according to the pressure change of the system. Can be distinguished by the same difference.

Next, when the structure of the polymeric binder is stabilized, the arrangement of the polymeric binder is confirmed by using NVT ensemble method using molecular dynamics (step d). The NVT ensemble is a probability distribution in which the temperature and the volume of the system, and the number of particles inside the system are fixed, and the d step is a Newton's equation under the NVT ensemble condition. By calculating the dynamic behavior of the molecules, thereby confirming the modified arrangement form of the polymeric binder.

Finally, the I (Q) value of the above formula (1) for the polymeric binder structure is obtained by a scattering method for confirming the degree of cohesion between polymers (step e). This is based on the fact that the scattering intensity varies depending on the light scattering and the structure of the substance, which is the actual experimental method, and by using the final polymer structure obtained through molecular dynamics, (Q). The higher the maximum value of I (Q), the higher the degree of cohesion between the polymers. The lower the cohesion, the smaller the maximum area of the coating to minimize the deformation of the fluorescent material. The better the optical properties of the film. That is, in other words, the optical characteristics of the fluorescent film according to the composition of the solvent can be easily confirmed and evaluated easily.

As described above, when the method for characterizing the polymer binder using the molecular dynamics according to the present invention is used, the interaction between the polymer and the solvent is analyzed only by the structure of the binder polymer and the composition information of the solvent, It is possible to confirm whether or not the polymer can effectively block oxygen and moisture, and in addition, it is possible to efficiently confirm the optical characteristics of the film in a short time according to the change of the solvent.

It will be apparent to those skilled in the art that various modifications and variations can be made in the present invention without departing from the spirit or scope of the invention as set forth in the appended claims. Such changes and modifications are intended to be within the scope of the appended claims.

[Example 1] Structural analysis of polymeric binder using molecular dynamics

First, a polymer binder containing a fluorescent dye was designated to identify the oligomer structure. Then, a mixture of dioxane, propylene glycol monomethyl ether (PGME), and dimethylformamide (DMF) The number of molecules was determined, and the polymer binder was supplied into the container, and the polymer binder was dissolved in each of the solvents to optimize the structure of the polymer binder. Subsequently, NPT was calculated by using molecular dynamics until the density of each solution phase in which the polymeric binder was dissolved in the solvent became constant (that is, until the structure of the polymeric binder was stabilized), and then, each solvent of the polymeric binder Were calculated for 20 ns by NVT using molecular dynamics, respectively. Finally, the degree of coagulation of the polymeric binder according to each solvent was confirmed by a scattering method.

[Example 1] Characteristic evaluation of polymer binder

FIG. 1 is a view showing different structures of polymer binders according to each solvent according to an embodiment of the present invention. FIG. 2 is a cross-sectional view of a polymer binder according to an embodiment of the present invention, FIG. As shown in FIG. 1, when the dimethylformamide (DMF) solvent was used, it was found that the structure of the polymeric binder was the most unfolded form (coil) , Propylene glycol monomethyl ether (PGME), and dioxane.

)의 I(Q) 최대값을 구한 결과, 도 2에 도시된 바와 같이, 디메틸포름아미드(DMF) 용매를 사용한 경우가 I(Q) 최대값이 가장 작아, 응집도가 가장 적은 것을 알 수 있었으며, 프로필렌글리콜 모노메틸에테르(PGME)와 다이옥산(Dioxane) 순으로 I(Q) 최대값이 커져, 다이옥산(Dioxane) 용매를 사용한 경우가 응집도가 가장 큰 것을 알 수 있었다. Further, in order to confirm the degree of coagulation of the polymeric binder,

As shown in FIG. 2, when the dimethylformamide (DMF) solvent was used, the maximum value of I (Q) was the smallest and the cohesion degree was the smallest. As a result, The maximum value of I (Q) was increased in the order of propylene glycol monomethyl ether (PGME) and dioxane, and it was found that the coagulation degree was the largest when dioxane solvent was used.

Therefore, it can be seen that the structure of the polymeric binder is more expanded as the maximum value of I (Q) is smaller. Thus, when the polymer binder having the maximum expanded structure is used, It was confirmed that the optical characteristics were the most excellent.

Claims (7)

(a) identifying an oligomer structure after designating a polymer binder containing a fluorescent dye;
(b) determining the number of molecules of the solvent in accordance with the concentration of the polymeric binder, and then mixing the polymer with the polymeric binder to optimize the structure of the polymeric binder;
(c) repeating the calculation until the density of the polymeric binder in the solution becomes constant so that the structure of the polymeric binder is stabilized by the NPT ensemble method using molecular dynamics;
(d) if the structure is stabilized, calculating the NVT ensemble method using molecular dynamics and confirming the arrangement form of the polymeric binder; And
(i) obtaining a value I (Q) of the polymer binder structure by the scattering method for confirming the degree of cohesion between polymers, Wherein a degree of cohesion between the polymers increases as the value increases, and a degree of cohesion decreases as the cohesion decreases, thereby securing a maximum area during coating and minimizing deformation of the fluorescent substance.
[Equation 1]

In the above Equation 1, Q is a scattering vector, I (Q) is a scattering intensity, j and k are atoms corresponding to j, k, fj (Q) And fk (Q) are the form factors that arise at each atom position of j and k,

Is a distance vector between the atom positions of j and k. The method of claim 1, wherein the polymer binder structure identification in step (a) is for comparing the structure of the polymer binder with the structure when the polymer binder is dissolved in a solvent Way. The method according to claim 1, wherein the structural optimization of step (b) is performed through a method of obtaining a structure in which molecular structure energy is minimized by applying molecular mechanics. The method according to claim 1, wherein the step (c) is performed by calculating a behavior of a material based on a Newton's equation. The method according to claim 1, wherein the structure optimization of step (c) is performed through a process for going to an equilibrium state without causing a difference according to a pressure change of the system. The method according to claim 1, wherein step (d) is performed by calculating the dynamic behavior of molecules under Newton's equation under NVT ensemble conditions. The method according to claim 1, wherein the interaction between the binder polymer and the solvent is analyzed based on only the structure of the binder polymer and the composition information of the solvent.

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