CN105808933B - Method and system for judging structural stability of high-molecular surfactant - Google Patents
Method and system for judging structural stability of high-molecular surfactant Download PDFInfo
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- 239000000178 monomer Substances 0.000 claims description 10
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- 229910052739 hydrogen Inorganic materials 0.000 claims description 8
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Abstract
The invention provides a method for judging the structural stability of a high molecular surfactant, which comprises the following steps: obtaining the molecular configuration, the molecular weight and a plurality of different preset temperatures of a target surfactant; calculating to obtain an expression of the related function in the molecule of the target surfactant; establishing a closed equation comprising a direct correlation function and a total correlation function of the target surfactant by using PY approximation; establishing a PRISM integral equation comprising a direct correlation function, a total correlation function, and an intramolecular correlation function of the target surfactant; calculating the closed equation and the PRISM integral equation to obtain an expression corresponding to the preset temperature direct correlation function and an expression corresponding to a total correlation function; calculating to obtain the X-ray scattering intensity of the target surfactant corresponding to the preset temperature; and judging the structural stability of the target surfactant according to the X-ray scattering intensities corresponding to the different preset temperatures one by one.
Description
Technical Field
The invention relates to the technical field of chemical mechanical polishing processes and measurement, in particular to a method and a system for judging the structural stability of a high-molecular surfactant.
Background
In the process of Chemical Mechanical Polishing (CMP) of integrated circuits, a surfactant is used as a main component of a polishing solution, and plays an important role in Planarization processing of a chip surface.
In the CMP process, the surface active agent can reduce the surface tension between the grinding liquid and the hydrophobic film, so that the grinding liquid and the hydrophobic film are more closely attached, the defects of residues, grinding particles and the like on the surface of the hydrophobic film of the wafer are reduced and controlled, and the chemical mechanical grinding effect is improved; in addition, the surfactant has a low critical micelle concentration, so that the abrasive particles are easily dispersed, the abrasive particles are more remarkably stabilized, the stability of each component of the polishing solution is improved, the cleaning difficulty of the polishing surface is reduced, and the like.
In recent years, people are engaged in searching and developing polymer surfactants with good biocompatibility and suitable structures to further expand the application range of the CMP technology and improve the planarization degree of the polished surface. In the development of surfactants, the Intensity of X-Ray Scattering (XRSI) is an important parameter for characterizing the structure of polymeric surfactants. The structural change of the macromolecular surfactant can be judged by the polymerization peak value of the X-ray scattering intensity and the position change of the polymerization peak and the amorphous peak.
In the existing high molecular surfactant research and development process, a target surfactant is synthesized through experiments, the X-ray scattering intensity of the target surfactant is detected at different temperatures, and the structural stability of the target surfactant is determined. However, this method has a long development cycle and high cost.
Disclosure of Invention
In view of this, the invention provides a method and a system for judging the structural stability of a polymeric surfactant, which shortens the research and development process of the polymeric surfactant and reduces the experiment cost.
In order to achieve the purpose, the invention provides the following technical scheme:
a method for judging the structural stability of a polymeric surfactant, comprising:
acquiring the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant;
respectively executing the following steps aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures in a one-to-one mode is obtained:
calculating to obtain an expression of an intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant by using PY approximation;
establishing an integral equation of the surfactant macromolecule reference action point model;
calculating the closed equation and the high-molecular reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression of a direct correlation function and an expression of a total correlation function corresponding to the preset temperature;
calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function;
and judging the structural stability of the surfactant according to the X-ray scattering intensity in one-to-one correspondence with the plurality of different preset temperatures.
Preferably, the calculating an expression of the intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant includes:
establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight;
obtaining the second moment between different action points in a reference action point model of the surfactant by adopting a generating matrix methodAnd fourth order moment
Calculating to obtain an expression of an intramolecular correlation function of the reference action point model of the surfactant:
wherein,
preferably, said approximating with PY establishes a closed equation comprising a direct correlation function and a total correlation function of said surfactant, comprising:
establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight;
using the PY approximation, a closed equation is established comprising the direct correlation function and the overall correlation function of the reference action point model:
wherein, Cαγ(r) is a direct correlation function, hαγ(r) is the overall correlation function, kBBoltzmann constant, T is absolute temperature; u. ofαγ(r) is a potential energy function;
the potential energy function uαγ(r) includes only hydrogen bonds and van der waals forces.
Preferably, the establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight comprises:
establishing a multi-point semi-free chain model of the surfactant according to the molecular configuration and the molecular weight;
simplifying monomers on the molecular chain of the surfactant into action points according to the multi-point semi-free chain model of the surfactant, and establishing a reference action point model of the surfactant;
wherein the force field between the points of action within the point of action model includes only hydrogen bonds and van der Waals forces.
Preferably, the establishing of the integral equation of the reference action point model of the surfactant polymer comprises:
establishing the polymer reference action point model integral equation by using h (r) ═ dr '. dr' ω (| r-r '|) C (| r' -r "|) [ ω (r") + ρ h (r ") ], wherein: ρ is the number density of molecules of the active agent, and C (r), h (r), and ω (r) are the direct correlation function, the total correlation function, and the intramolecular correlation function, respectively.
Preferably, the calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function, and the expression of the total correlation function includes:
obtaining a structural factor of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function:
wherein,fourier transform forms of ω (r) and c (r), respectively;
according to the structural factor, calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature:
wherein x isαIs the number of α radical components, bα(k) Is a scattering factor of α radicals, NSThe number of the monomer atom groups.
Preferably, the determining the structural stability of the surfactant according to the X-ray scattering intensities in one-to-one correspondence with the plurality of different preset temperatures includes:
acquiring the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
judging whether the maximum value of the variation of the aggregation peak values of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one by one is smaller than a first threshold value, if so, carrying out the next step; if not, the surfactant structure is unstable;
judging whether the maximum value of the position change of the aggregation peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is smaller than a second threshold value or not, and if so, carrying out the next step; if not, the surfactant structure is unstable;
and judging whether the maximum value of the position change of the amorphous peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is smaller than a third threshold value, if so, the target structure is stable, and if not, the surfactant structure is unstable.
A system for determining the structural stability of a polymeric surfactant, comprising:
the acquisition module is used for acquiring the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant;
the control module is used for respectively controlling the corresponding modules to execute calculation operation aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is obtained:
the first calculation module is used for calculating and obtaining an expression of an intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
an approximation module for establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant using a PY approximation;
the modeling module is used for establishing an integral equation of the surfactant macromolecule reference action point model;
the second calculation module is used for calculating the closed equation and the high polymer reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression of a direct correlation function corresponding to the preset temperature and an expression of a total correlation function;
the third calculation module is used for calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function;
and the judging module is used for judging the structural stability of the surfactant according to the X-ray scattering intensities in one-to-one correspondence with the plurality of different preset temperatures.
Preferably, the first calculation module includes:
the first modeling unit is used for establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
a first acquisition unit for acquiring the second moment between different action points in the reference action point model of the surfactant by using a generating matrix methodAnd fourth order moment
A first calculation unit for calculating an expression of an intramolecular correlation function that yields a reference action point model of the surfactant:
wherein,
preferably, the judging module includes:
the second acquisition unit is used for acquiring the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
the first judging unit is used for judging whether the maximum value of the variation of the aggregation peak values of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one by one is smaller than a first threshold value or not, and if so, the next step is carried out; if not, the surfactant structure is unstable;
a second judging unit, configured to judge whether a maximum value of a position variation of the aggregation peak of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one to one is smaller than a second threshold, and if so, perform the next step; if not, the surfactant structure is unstable;
and the third judging unit is used for judging whether the maximum value of the position change of the amorphous peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures in a one-to-one mode is smaller than a third threshold value, if so, the structure of the surfactant is stable, and if not, the target structure is unstable.
Compared with the prior art, the invention has the following advantages:
PY approximation is adopted, and a macromolecule reference action point model theory is combined, so that the real structure of the surfactant to be calculated is more approximate, and a more accurate expression for describing a direct correlation function, a total correlation function and an intramolecular correlation function of the surfactant at a preset temperature is obtained, and accurate X-ray scattering intensity is obtained. The structural change of the surfactant at different temperatures can be reflected by calculating the X-ray scattering intensity of the surfactant at a plurality of different preset temperatures, so that the structural stability of the surfactant is judged. Compared with the method for measuring the X-ray scattering intensity of the high molecular surfactant through experiments, the method does not need to carry out early experimental synthesis and measurement of the X-ray scattering intensity of the target structure surfactant, thereby shortening the research and development period, reducing the experimental cost, improving the working efficiency and providing an important tool for experimental synthesis of the novel high molecular surfactant.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below, it is obvious that the drawings in the following description are only embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to the provided drawings without creative efforts.
FIG. 1 is a flowchart of a determination method according to a first embodiment of the present invention;
FIG. 2 is a schematic diagram of a reference action point model established in the method of the present invention;
fig. 3 is a structural diagram of a determination system according to a third embodiment of the present invention.
Detailed Description
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
As described in the background art, in the conventional polymer surfactant development process, a target surfactant is synthesized through experiments, and the structural stability of the target surfactant is determined by detecting the X-ray scattering intensity of the target surfactant at different temperatures. However, this method has a long development cycle and high cost.
Based on this, the invention provides a method and a system for judging the structural stability of a high molecular surfactant, comprising the following steps:
acquiring the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant; respectively executing the following steps aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures in a one-to-one mode is obtained: calculating to obtain an expression of an intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant; establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant by using PY approximation; establishing an integral equation of the surfactant macromolecule reference action point model; calculating the closed equation and the high-molecular reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression of a direct correlation function and an expression of a total correlation function corresponding to the preset temperature; calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function; and judging the structural stability of the surfactant according to the X-ray scattering intensity in one-to-one correspondence with the plurality of different preset temperatures.
PY approximation is adopted, and a macromolecule reference action point model theory is combined, so that the real structure of the surfactant to be calculated is more approximate, and a more accurate expression for describing a direct correlation function, a total correlation function and an intramolecular correlation function of the surfactant at a preset temperature is obtained, and accurate X-ray scattering intensity is obtained. The structural change of the surfactant at different temperatures can be reflected by calculating the X-ray scattering intensity of the surfactant at a plurality of different preset temperatures, so that the structural stability of the surfactant is judged. Compared with the method for measuring the X-ray scattering intensity of the high molecular surfactant through experiments, the method does not need to carry out early experimental synthesis and measurement of the X-ray scattering intensity of the target structure surfactant, thereby shortening the research and development period, reducing the experimental cost, improving the working efficiency and providing an important tool for experimental synthesis of the novel high molecular surfactant.
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
Example one
The embodiment provides a method for judging the structural stability of a high molecular surfactant, which comprises the following steps:
step S0: and determining the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant.
The method is mainly used for determining the molecular configuration of the high molecular surfactant and the molecular weight of the surfactant. Surfactants of different molecular weights have different microstructures. Also, the structure of the surfactant may vary at different temperatures
Step S1: and respectively executing the following steps aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is obtained.
The X-ray scattering intensity under a plurality of different preset temperatures is respectively calculated, and the structural change of the macromolecular surfactant under different temperatures can be compared, so that the structural stability of the macromolecular surfactant is determined.
Specifically, the steps include:
step S111: and acquiring the molecular configuration, the molecular weight and the preset temperature of the surfactant.
Step S112: and calculating to obtain an expression of the intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant.
Specifically, the method comprises the following steps:
first, a reference point-of-action model of the surfactant is established based on the molecular configuration and molecular weight.
In this embodiment, the process of establishing the reference action point model is as follows:
establishing a multi-point semi-free chain model of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
simplifying monomers on the molecular chain of the surfactant into action points according to the multi-point semi-free chain model of the surfactant, and establishing a reference action point model of the surfactant;
wherein the force field between the points of action within the point of action model includes only hydrogen bonds and van der Waals forces.
Specifically, as shown in fig. 2, for a schematic diagram of a reference action point model established by taking polystyrene as an example, firstly, the molecular configuration and molecular weight of polystyrene are determined, relevant geometric structure parameters are obtained, the polystyrene monomer structure is simplified into 8 monomers, and the reference action point model is established.
Generally, the polymeric surfactant used in the CMP system can be simplified into a chain-like polymeric compound, and the common polymer chains include a free-linking chain, a semi-free chain, a rotameric chain, and the like. The semi-free chain has high simulation precision in the process of describing a real polymer system, so that the method mainly selects a semi-free chain model.
Establishing a reference action point of PRISM theory according to the polymer configuration. By adopting the united atom model, atoms of a high molecular chain can be combined into atom groups, so that model calculation is simplified on the premise of not losing simulation precision, and the complexity of the model is reduced.
Then, a generating matrix method is adopted to obtain a second moment between different action points in a reference action point model of the surfactantAnd fourth order moment
Calculating to obtain an expression of an intramolecular correlation function of the reference action point model of the surfactant:
wherein,
step S113: using the PY approximation, a closed equation is established that includes the direct correlation function and the overall correlation function of the surfactant.
Specifically, the steps include:
establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight;
specifically, the reference action point model of the surfactant may be established by referring to the modeling method in step 112, or in other embodiments of the present application, the modeling may be performed only once, and step 112 and step 113 are both calculated by referring to the model.
Using the PY approximation, a closed equation is established comprising the direct correlation function and the overall correlation function of the reference action point model:
wherein, Cαγ(r) is a direct correlation function, hαγ(r) is the overall correlation function, kBBoltzmann constant, T is absolute temperature; u. ofαγ(r) is a potential energy function;
the potential energy function uαγ(r) includes only hydrogen bonds and van der waals forces.
In this embodiment, this step is mainly used to introduce a closed equation required for theoretical calculation of a polymer reference action point model (PRISM). In the process of solving the PRISM equation, correlation approximations, such as the piconet chain approximation, PY (focus-Yevick) approximation, the mean sphere approximation, and the like, are introduced. By solving the OZ (Ornstein-Zernike) integral equation by PY approximation, the structure of the high molecular surfactant can be described more closely to the reality.
Step S114: and establishing a high-molecular reference action point model integral equation of the surfactant.
Specifically, the polymer reference action point model integral equation is established by using h (r) ═ dr '. jdr' ω (| r-r '|) C (| r' -r "|) [ ω (r") + ρ h (r ") ], wherein: ρ is the number density of molecules of the active agent, and C (r), h (r), and ω (r) are the direct correlation function, the total correlation function, and the intramolecular correlation function, respectively.
This step is used to perform a simulation calculation of the PRISM theory in conjunction with the closed equation in step 113. The PRISM equation to be solved is mainly established by simulating the intrinsic correlation of the related functions of the polymer surfactant in the molecule and between the molecules.
Step S115: and calculating the closed equation and the high-molecular reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression corresponding to the preset temperature direct correlation function and an expression of a total correlation function.
Specifically, the equations in step 113 and step 114 are solved simultaneously, so as to obtain an expression corresponding to the preset temperature direct correlation function and an expression corresponding to the total correlation function.
Step S116: and calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function.
The X-ray scattering intensity of the surfactant at the preset temperature can be calculated through steps S111 to S116.
Step S111-step S116, the X-ray scattering intensity of the surfactant at the preset temperature is obtained by adopting a Polymer Reference Interaction Site Model (PRISM) theory calculation. The PRISM theory is an important theoretical tool for describing the structure and properties of a high molecular material, and is based on the interaction relationship between atomic groups in a high molecular material, and a self-consistent theoretical model is established by analyzing the interaction relationship between atoms (groups) in a molecule and between molecules, so that various related functions between different atoms (groups) in the molecule and between molecules are finally obtained, and the microstructure and the macroscopic properties of a system are further obtained.
Step S2: and judging the structural stability of the surfactant according to the X-ray scattering intensity in one-to-one correspondence with the plurality of different preset temperatures.
And judging the structural characteristics of the target surfactant by comparing the X-ray scattering intensities which correspond to different preset temperatures one by one, such as the position and the size of a polymerization peak, the position of an amorphous peak and the like.
In the process of developing the high molecular surfactant, the X-ray scattering intensity (XRSI) can show local density fluctuation and fluctuation of the high molecular surfactant from a macroscopic angle, the density fluctuation directly describes the microstructure of the surfactant, and the difference of the microstructure causes the difference of macroscopic properties such as pressure, surface tension and the like, so the XRSI is one of important means for reflecting the macroscopic properties of the high molecular surfactant and has important significance for distinguishing and detecting the structures and the properties of different surfactants.
In this example, using the PY approximation, combined with the PRISM theory, a direct correlation function, a total correlation function, and an intramolecular correlation function describing the surfactant at a predetermined temperature are obtained, thereby obtaining XRSI. Calculating the XRSI of the surfactant at a plurality of different preset temperatures so as to judge the structural stability of the surfactant. Compared with XRSI of the high molecular surfactant measured in experiments, the invention can reduce experiment cost, shorten research and development period, improve working efficiency and provide an important tool for synthesizing the novel high molecular surfactant in experiments.
Example two
Compared with the previous embodiment, the present embodiment takes the establishment of the reference action point model of the surfactant in step S112 as an independent step, and specifically, the step 1 is divided into the following steps:
step S120: and acquiring the molecular configuration, the molecular weight and the preset temperature of the surfactant.
Step S121: and establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight of the surfactant.
Step S122: and calculating to obtain an expression of the related function in the molecules of the surfactant.
In this step, according to the model parameters in step 121, calculation is directly performed to obtain an expression of the intramolecular correlation function of the surfactant.
Step S123: using the PY approximation, a closed equation is established that includes the direct correlation function and the overall correlation function of the surfactant.
In this step, since the corresponding reference action point model has already been established in step S121, the model parameters in the reference action point model are directly applied in this step to establish a closed equation containing the direct correlation function and the overall correlation function of the surfactant.
Step S124: and establishing a high-molecular reference action point model integral equation of the surfactant.
Similar to step 123, according to the reference action point model of the surfactant that has been established in step 121, model parameters in the reference action point model are directly applied in this step, and a high-molecular reference action point model integral equation including a direct correlation function, a total correlation function, and an intramolecular correlation function of the surfactant is established.
Step S125: and calculating the closed equation and the high-molecular reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression of a direct correlation function and an expression of a total correlation function corresponding to the preset temperature.
Step S126: and calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function.
Specifically, in this embodiment, the step includes the following calculation process:
obtaining a structural factor of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function:
wherein,fourier transform forms of ω (r) and c (r), respectively;
according to the structural factor, calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature:
wherein x isαIs the number of α radical components, bα(k) Is a scattering factor of α radicals, NSThe number of the monomer atom groups.
In addition, in other embodiments of the present invention, the intermolecular correlation function may also be obtained according to the total correlation function obtained by the PRISM simulation: g (r) ═ h (r) +1, which describes the local stacking effect and microstructure of high molecular surfactants, is an important means and method for studying the structure and properties of fluids and materials by statistical mechanics theory.
In addition, step 2 in this embodiment includes:
step 21: acquiring the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
step 22: judging whether the maximum value of the variation of the aggregation peak values of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one by one is smaller than a first threshold value, if so, carrying out the next step; if not, the surfactant structure is unstable;
step 23: judging whether the maximum value of the position change of the aggregation peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is smaller than a second threshold value or not, and if so, carrying out the next step; if not, the surfactant structure is unstable;
step 24: and judging whether the maximum value of the position change of the amorphous peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is smaller than a third threshold value, if so, the structure of the surfactant is stable, and if not, the structure of the surfactant is unstable.
The stability of the structure of the surfactant at different temperatures is judged by indirectly comparing the structure of the surfactant through comparing the polymerization peak and the amorphous peak of the X-ray scattering intensity at different temperatures.
Compared with the previous embodiment, the present embodiment establishes the reference action point model first, so that multiple modeling is not required.
Similarly, in this example, using the PY approximation in conjunction with PRISM theory, a direct correlation function, a total correlation function, and an intramolecular correlation function describing the surfactant at a predetermined temperature are obtained to obtain XRSI. The stability of the surfactant was judged by calculating the XRSI of the surfactant at a number of different preset temperatures. Compared with XRSI of the high molecular surfactant measured in experiments, the invention can reduce experiment cost, shorten research and development period, improve working efficiency and provide an important tool for synthesizing the novel high molecular surfactant in experiments.
EXAMPLE III
Corresponding to the above embodiments, this embodiment provides a system for determining structural stability of a polymeric surfactant, and as can be seen from fig. 3, the system specifically includes:
the acquisition module is used for acquiring the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant;
specifically, the obtaining module includes:
the structure acquisition unit is used for determining the molecular configuration and the molecular weight of the surfactant;
and determining the molecular chain structure of the surfactant by acquiring the molecular configuration and the molecular weight.
And the temperature acquisition unit is used for determining the preset temperature of the surfactant.
The control module is used for respectively controlling the corresponding modules to execute calculation operation aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is obtained:
the first calculation module is used for calculating and obtaining an expression of an intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
specifically, the first calculation module includes:
the first modeling unit is used for establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
specifically, the first modeling unit establishes a multi-point semi-free chain model of the surfactant according to the molecular configuration and the molecular weight of the surfactant; simplifying monomers on the molecular chain of the surfactant into action points according to the multi-point semi-free chain model of the surfactant, and establishing a reference action point model of the surfactant;
wherein the force field between the points of action within the point of action model includes only hydrogen bonds and van der Waals forces.
A first acquisition unit for acquiring the second moment between different action points in the reference action point model of the surfactant by using a generating matrix methodAnd fourth order moment
A first calculation unit for calculating an expression of an intramolecular correlation function that yields a reference action point model of the surfactant:
wherein,
an approximation module for establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant using a PY approximation;
specifically, the approximation module includes:
the second modeling unit is used for establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
an approximation unit for establishing a closed equation comprising the direct correlation function and the overall correlation function of the reference action point model using a PY approximation:
wherein, Cαγ(r) is a direct correlation function, hαγ(r) is the overall correlation function, kBBoltzmann constant, T is absolute temperature; u. ofαγ(r) is a potential energy function;
the potential energy function uαγ(r) includes only hydrogen bonds and van der waals forces.
The modeling module is used for establishing an integral equation of the surfactant macromolecule reference action point model;
specifically, the modeling module uses h (r) ═ dr '. clar ^ dr' ω (| r-r '|) C (| r' -r "|) [ ω (r") + ρ h (r ") ] to establish the polymer reference action point model integral equation, where: ρ is the number density of molecules of the active agent, and C (r), h (r), and ω (r) are the direct correlation function, the total correlation function, and the intramolecular correlation function, respectively.
The second calculation module is used for calculating the closed equation and the high polymer reference action point model integral equation according to the surfactant molecular configuration and the preset temperature to obtain an expression of a direct correlation function corresponding to the preset temperature and an expression of a total correlation function;
the third calculation module is used for calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function;
specifically, the third calculation module includes:
a second calculating unit, configured to obtain, according to the expression of the intramolecular correlation function, the expression of the direct correlation function, and the expression of the total correlation function, a structural factor of the surfactant corresponding to the preset temperature:
wherein,fourier transform forms of ω (r) and c (r), respectively;
and the third calculating unit is used for calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the structural factor:
wherein x isαIs the number of α radical components, bα(k) Is a scattering factor of α radicals, NSThe number of the monomer atom groups.
And the judging module is used for judging the structural stability of the surfactant according to the X-ray scattering intensities in one-to-one correspondence with the different preset temperatures.
Wherein, the judging module comprises:
the second acquisition unit is used for acquiring the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
the first judging unit is used for judging whether the maximum value of the variation of the aggregation peak values of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one by one is smaller than a first threshold value or not, and if so, the next step is carried out; if not, the surfactant structure is unstable;
a second judging unit, configured to judge whether a maximum value of a position variation of the aggregation peak of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one to one is smaller than a second threshold, and if so, perform the next step; if not, the surfactant structure is unstable;
and the third judging unit is used for judging whether the maximum value of the position change of the amorphous peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures in a one-to-one mode is smaller than a third threshold value, if so, the structure of the surfactant is stable, and if not, the structure of the surfactant is unstable.
In this embodiment, the system for determining structural stability of the high molecular surfactant obtains a direct correlation function, a total correlation function and an intramolecular correlation function describing the surfactant at a preset temperature by using PY approximation in combination with the PRISM theory, thereby obtaining XRSI. Calculating the XRSI of the surfactant at a plurality of different preset temperatures so as to judge the structural stability of the surfactant. Compared with XRSI of the high molecular surfactant measured in experiments, the invention can reduce experiment cost, shorten research and development period, improve working efficiency and provide an important tool for synthesizing the novel high molecular surfactant in experiments.
It should be noted that, in the present application document, the expression of the direct correlation function, the expression of the total correlation function, and the expression of the intra-molecular correlation function may be in a matrix form or a function expression of a known parameter according to different calculation results, so as to express the meaning represented by the expression.
The previous description of the disclosed embodiments is provided to enable any person skilled in the art to make or use the present invention. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the generic principles defined herein may be applied to other embodiments without departing from the spirit or scope of the invention. Thus, the present invention is not intended to be limited to the embodiments shown herein but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.
Claims (8)
1. A method for determining the structural stability of a polymeric surfactant, comprising:
acquiring the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant;
respectively executing the following steps aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures in a one-to-one mode is obtained:
calculating to obtain an expression of an intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant by using PY approximation;
establishing an integral equation of the surfactant macromolecule reference action point model;
calculating the closed equation and the high-molecular reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression of a direct correlation function and an expression of a total correlation function corresponding to the preset temperature;
calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function;
judging the structural stability of the surfactant according to the X-ray scattering intensity which corresponds to the plurality of different preset temperatures one by one;
wherein the determining the structural stability of the surfactant according to the X-ray scattering intensities in one-to-one correspondence with the plurality of different preset temperatures comprises:
acquiring the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
judging whether the maximum value of the variation of the aggregation peak values of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one by one is smaller than a first threshold value, if so, carrying out the next step; if not, the surfactant structure is unstable;
judging whether the maximum value of the position change of the aggregation peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is smaller than a second threshold value or not, and if so, carrying out the next step; if not, the surfactant structure is unstable;
and judging whether the maximum value of the position change of the amorphous peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is smaller than a third threshold value, if so, the structure of the surfactant is stable, and if not, the structure of the surfactant is unstable.
2. The method according to claim 1, wherein the calculating an expression of the intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant comprises:
establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight;
obtaining the second moment between different action points in a reference action point model of the surfactant by adopting a generating matrix methodAnd fourth order moment
Calculating to obtain an expression of an intramolecular correlation function of the reference action point model of the surfactant:
wherein,
3. the method of claim 1, wherein establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant using the PY approximation comprises:
establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight;
using the PY approximation, a closed equation is established comprising the direct correlation function and the overall correlation function of the reference action point model:
wherein, Cαγ(r) is a direct correlation function, hαγ(r) is the overall correlation function, kBBoltzmann constant, T is absolute temperature; u. ofαγ(r) is a potential energy function;
the potential energy function uαγ(r) includes only hydrogen bonds and van der waals forces.
4. The method of claim 2 or 3, wherein said modeling a reference point of action of said surfactant based on said molecular configuration and molecular weight comprises:
establishing a multi-point semi-free chain model of the surfactant according to the molecular configuration and the molecular weight;
simplifying monomers on the molecular chain of the surfactant into action points according to the multi-point semi-free chain model of the surfactant, and establishing a reference action point model of the surfactant;
wherein the force field between the points of action within the point of action model includes only hydrogen bonds and van der Waals forces.
5. The method according to claim 1, wherein the establishing of the surfactant polymer reference action point model integral equation comprises:
establishing the polymer reference action point model integral equation by using h (r) ═ dr '. dr' ω (| r-r '|) C (| r' -r "|) [ ω (r") + ρ h (r ") ], wherein: ρ is the number density of molecules of the active agent, and C (r), h (r), and ω (r) are the direct correlation function, the total correlation function, and the intramolecular correlation function, respectively.
6. The method according to claim 1, wherein calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function comprises:
obtaining a structural factor of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function:
wherein,fourier transform forms of ω (r) and c (r), respectively, c (r) and ω (r) being the direct correlation function and the intramolecular correlation function, respectively, ρ being the number density of molecules of the active agent;
according to the structural factor, calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature:
wherein x isαIs the number of α radical components, bα(k) Is a scattering factor of α radicals, NSThe number of the monomer atom groups.
7. A system for judging the structural stability of a polymeric surfactant, comprising:
the acquisition module is used for acquiring the molecular configuration, the molecular weight and a plurality of different preset temperatures of the surfactant;
the control module is used for respectively controlling the corresponding modules to execute calculation operation aiming at each preset temperature until the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one is obtained:
the first calculation module is used for calculating and obtaining an expression of an intramolecular correlation function of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
an approximation module for establishing a closed equation comprising a direct correlation function and a total correlation function of the surfactant using a PY approximation;
the modeling module is used for establishing an integral equation of the surfactant macromolecule reference action point model;
the second calculation module is used for calculating the closed equation and the high polymer reference action point model integral equation according to the molecular configuration and the preset temperature to obtain an expression of a direct correlation function corresponding to the preset temperature and an expression of a total correlation function;
the third calculation module is used for calculating the X-ray scattering intensity of the surfactant corresponding to the preset temperature according to the expression of the intramolecular correlation function, the expression of the direct correlation function and the expression of the total correlation function;
the judging module is used for judging the structural stability of the surfactant according to the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
wherein, the judging module comprises:
the second acquisition unit is used for acquiring the X-ray scattering intensity corresponding to the plurality of different preset temperatures one by one;
the first judging unit is used for judging whether the maximum value of the variation of the aggregation peak values of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one by one is smaller than a first threshold value or not, and if so, the next step is carried out; if not, the surfactant structure is unstable;
a second judging unit, configured to judge whether a maximum value of a position variation of the aggregation peak of the X-ray scattering intensities corresponding to the plurality of different preset temperatures one to one is smaller than a second threshold, and if so, perform the next step; if not, the surfactant structure is unstable;
and the third judging unit is used for judging whether the maximum value of the position change of the amorphous peaks of the X-ray scattering intensity corresponding to the plurality of different preset temperatures in a one-to-one mode is smaller than a third threshold value, if so, the structure of the surfactant is stable, and if not, the structure of the surfactant is unstable.
8. The system of claim 7, wherein the first computing module comprises:
the first modeling unit is used for establishing a reference action point model of the surfactant according to the molecular configuration and the molecular weight of the surfactant;
a first acquisition unit for acquiring the second moment between different action points in the reference action point model of the surfactant by using a generating matrix methodAnd fourth order moment
A first calculation unit for calculating an expression of an intramolecular correlation function that yields a reference action point model of the surfactant:
wherein,
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