CN113436685A - CO2Simulation method for performance research of intelligent response type temperature-resistant salt-resistant tertiary amine foam system - Google Patents
CO2Simulation method for performance research of intelligent response type temperature-resistant salt-resistant tertiary amine foam system Download PDFInfo
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Abstract
The invention discloses CO2A simulation method for researching the performance of an intelligent response type temperature-resistant salt-resistant tertiary amine foam system belongs to the technical field of oil-gas field chemistry. The simulation method comprises the following steps: firstly, constructing an initial configuration of a foam system through Materials Studio software, secondly, optimizing and calculating molecular dynamics of the foam system through a Forcite module, and finally, constructing a foam system through an interface configuration, a relative concentration distribution curve, a radial distribution function and a mean square displacementAnd (3) observing the foam performance, the response performance and the mechanism, and the temperature resistance and the salt resistance of the tertiary amine foam system by using parameters such as curves and interaction energy. The simulation method of the invention can explain the mechanism of stabilizing foam, realizing response, temperature resistance and salt resistance of the surfactant from a microscopic angle, and is CO2The experimental research of the intelligent response type temperature-resistant salt-resistant foam system and the construction of the oil-gas field under different working conditions provide certain theoretical guidance.
Description
Technical Field
The invention belongs to the technical field of oil and gas field chemistry, and particularly relates to CO2An intelligent response type simulation method for researching the performance of a temperature-resistant salt-resistant tertiary amine foam system.
Background
In recent years, with the continuous development of gas fields, most of domestic gas wells have the phenomenon of liquid accumulation in a shaft, so that the problems of gas production reduction and the like are caused, and the gas fields are seriously influenced in development and production. To solve this problem, water and gas drainage and gas recovery processes such as foam water drainage and gas recovery, gas lift water drainage and gas recovery, and preferably pipe column water drainage and gas recovery are widely used. Among the processes, the foam drainage gas recovery process becomes the most effective method in the drainage gas recovery process due to the advantages of low cost, simple process and the like, and the number of applied gas wells reaches up to more than 80%. The principle of the foam drainage gas production method is as follows: foaming agent is injected at the bottom of the gas well, the foaming agent acts along with the vertical flow of gas-liquid mixed phases in the gas well to generate a large amount of water-containing foam, and the foam is lifted to the ground along with the gas flow from the bottom of the gas well, so that the aim of foam drainage and gas production is fulfilled. At present, a conventional surfactant compound system is mainly used as a foam scrubbing agent. The foam generated by the foam discharging agent is stable, and when the foam formation water is carried to the ground,an antifoaming agent is added to allow gas-water separation to achieve defoaming. At this time, filling equipment is often needed to complete the process, and problems of slow defoaming, incomplete defoaming and the like may exist. The intelligent response type foam can solve the problems well, gas can be extracted through generating the foam, automatic defoaming is achieved through external stimulation after the gas reaches the ground, and the difficulty of post-processing is greatly reduced. CO 22Smart responsive foams are a class that uses CO2For environmental triggered foaming, by introducing and removing CO into the solution2The presence or absence of the surface activity of the solution can be controlled. The surfactant applied to the foam has the advantages of greenness, low price, reproducibility, low energy consumption and the like. In addition, in the face of a harsh environment with high temperature and high mineralization in the underground, most of foams cannot exist stably in the underground, and are broken without reaching the ground, so that the effects of water drainage and gas production cannot be achieved. Therefore, research and development of intelligent response type foam capable of adapting to field working conditions become a leading topic to be developed urgently, and have important theoretical significance and field application value.
In the field of foam drainage and gas production, the contents studied by the molecular simulation method in recent years are mainly the design of surfactant molecules, surface interface and bulk phase properties, molecular structure and property relationship, and the like. But for CO2The research of intelligent response type foam is still in the experimental stage at present, and a molecular simulation method is not used for researching CO2Reports of the properties and mechanisms of smart responsive foams.
The prior art reports on the research on the foam and the preparation method thereof mainly include:
CN 111139050A discloses a condensate oil-resistant, salt-resistant and temperature-resistant foam discharging agent and a preparation method thereof, wherein the foam discharging agent comprises the following components in percentage by mass: 8 to 22 percent of cocamidopropyl dimethyl tertiary amine, 3 to 12 percent of oleamidopropyl dimethyl tertiary amine, 3 to 18 percent of erucic acid amidopropyl dimethyl tertiary amine, 3 to 18 percent of chloroacetic acid, 8 to 22 percent of liquid alkali, 6 to 20 percent of organic solution and water for balancing. According to the invention, through the selection of raw materials and the specific proportioning design, the liquid carrying amount of the foam discharging agent is still higher under the condition of high condensate content, and the liquid carrying amount cannot be reduced along with the increase of the condensate content, so that the problem that the existing foam discharging agent cannot simultaneously meet the requirements of high temperature resistance, salt resistance and condensate oil resistance is solved.
CN 112300770A discloses a preparation method of a temperature-resistant salt-resistant foam scrubbing agent, which comprises the following steps: adding fatty acid methyl ester sodium sulfonate into a three-neck flask, and heating and melting; introducing nitrogen to discharge oxygen, and then dropwise adding N, N-dimethyl-1, 3-propane diamine; then condensing and refluxing, and uniformly stirring to react to obtain a solid; recrystallizing the obtained solid with sodium chloride solution, filtering and drying to obtain the foam scrubbing agent. The synthetic foam scrubbing agent has the advantages of low raw material price, convenient source, simple synthetic operation, easy control and higher yield, and compared with the conventional foam scrubbing agent, the synthetic foam scrubbing agent has the advantages of low consumption, quick foam generation, large foam generation amount, fine and smooth foam, long foam stabilizing time, resource saving and cost reduction.
CN 110791273A discloses a gas well foam scrubbing agent composition, a preparation method and an application thereof. The composition comprises the following components: 40% by mass of an anionic surfactant; self-made CO with mass fraction of 45%2/N2Switching salt-tolerant responsive tertiary amines; the self-made polymer AM-NVP-AS with the mass fraction of 10 percent; 5 percent of foam stabilizer and ethanol. The foam scrubbing agent has responsiveness in high-temperature and high-salinity stratum water, has the performances of good foaming performance, long half-life period, large liquid carrying capacity and the like, and well solves the problems of water drainage and gas production of high-temperature and high-salinity gas wells.
The prior art makes certain progress, and improves the problems that the common foam can not realize intelligent response, has poor defoaming effect and poor temperature resistance and salt resistance. However, at present, there is no molecular simulation method for CO research2The report of the property and mechanism of the intelligent response type foam has no clear explanation on the response mechanism, temperature resistance and salt resistance mechanism.
Disclosure of Invention
The invention aims to provide CO2A simulation method for researching intelligent response type temperature-resistant salt-resistant tertiary amine foam system performance designs C with good temperature-resistant salt-resistant performanceO2The intelligent response type tertiary amine foam system has good foam performance and CO under the conditions of high temperature 363K and hypersalinity 200000mg/L2The response performance is excellent, and the temperature resistance and salt resistance performance is excellent; in addition, the mechanism of stabilizing foam, realizing response, temperature resistance and salt resistance of the surfactant is explained from a microscopic angle, and the mechanism is used for CO2The experimental research of the intelligent response type temperature-resistant salt-resistant foam system and the construction of the oil-gas field under different working conditions provide certain theoretical guidance.
In order to achieve the purpose, the technical scheme adopted by the invention is as follows:
CO (carbon monoxide)2The simulation method for the performance research of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system sequentially comprises the following steps of:
1) building an initial model
Constructing tertiary amine surfactant molecules, traditional anionic surfactant molecules, water molecules and inorganic salt ions by using a Sketch tool in Materials Studio software, and performing modification design on the tertiary amine surfactant molecules by adding temperature-resistant groups, salt-resistant groups and changing the number of groups; performing 1: 1, compounding, and further mixing the obtained compounded mixture with water molecules, inorganic salt ions and counter ions to construct an initial interface model of a foam system;
2) optimizing an initial interface model of a foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain a foam system interface model subjected to energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the interface model in the step 2) by using Dynamics in a Forcite module Calculation to obtain an equilibrium configuration;
4) comprehensive analysis
According to the track file of the balanced configuration obtained in the step 3), utilizing an Analysis tool in a Forcite moduleAnalyzing parameters such as radial distribution function of surfactant head group and water molecule, mean square displacement curve of surfactant head group in foam liquid film, relative concentration distribution curve of surfactant head group, and variation of interaction energy between surfactants, and specifically developing and analyzing CO2The intelligent response type tertiary amine foam system has the foam performance, the response performance and mechanism, and the temperature resistance and salt resistance.
The beneficial technical effects directly brought by the technical scheme are as follows:
in the technical scheme, the molecular simulation method is used for CO2The property and mechanism of the intelligent response type foam are researched, and the defect that the molecular simulation method is not used for researching CO in the prior art is overcome2The blank of the property and mechanism research of the intelligent response type foam; through the temperature-resistant and salt-resistant modification design of tertiary amine surfactant molecules, the synergistic effect of the tertiary amine surfactant molecules and SDS can be exerted after the tertiary amine surfactant molecules and the SDS are compounded, so that a compounded foam system has good foam performance and good CO2Response performance.
As a preferable scheme of the invention, in the step 1), the tertiary amine surfactant molecule is N-dodecyl-N, N-dimethyl tertiary amine, and the traditional anionic surfactant molecule is alkyl sulfate surfactant molecule.
In another preferred embodiment of the present invention, the alkyl sulfate surfactant molecule is sodium dodecyl sulfate, sodium tetradecyl sulfate, sodium hexadecyl sulfate, or sodium octadecyl sulfate.
Further preferably, the temperature-resistant group is a benzene ring or a thiophene group, and the salt-resistant group is a hydroxyl group, a carboxyl group or an ethoxy group.
Further preferably, in step 1), the inorganic salt ions mixed with the tertiary amine surfactant molecules and the conventional anionic surfactant molecules are selected from cations or anions of sodium chloride, magnesium chloride or calcium chloride.
Further preferably, the number of the added thiophene groups is 1-3, and the number of the added ethoxy groups is 1-5.
Compared with the prior art, the invention has the following beneficial technical effects:
(1) CO of the invention2In an intelligent response type temperature-resistant salt-resistant tertiary amine foam system, the adopted tertiary amine surfactant for modification is N-dodecyl-N, N-dimethyl tertiary amine (C)12A) The surfactant has good CO due to the existence of tertiary amine group2In response to performance, "on" and "off" controlled by ventilation is achieved. In order to enhance the foaming and foaming properties, the invention selects the traditional anionic surfactant Sodium Dodecyl Sulfate (SDS) to carry out the steps of 1: 1, compounding. Due to good synergistic effect between the two, the compound foam system has excellent foam performance and CO2Response performance.
(2) CO of the invention2Compared with C, the modified tertiary amine surfactant adopted in the intelligent response type temperature-resistant salt-resistant tertiary amine foam system12A, temperature-resistant group thiophene group and salt-resistant group ethoxy group are added, and good temperature resistance and salt resistance are presented. It was mixed with an anionic surfactant Sodium Dodecyl Sulfate (SDS) 1: 1, the foam has good stability under the high-temperature condition of 363K after compounding; under the condition of high mineralization degree that the concentration of inorganic salt ions is 200000mg/L, the foam stability and the response performance are better.
(3) The invention adopts a molecular simulation method to carry out temperature resistance and salt resistance modification on the molecular structure of the surfactant, simulates the foaming and defoaming (response) processes of a foam system through molecular dynamics calculation, has quick calculation, easy realization and accurate calculation result, can greatly save time and improve efficiency.
(4) The molecular simulation method adopted by the invention can explain the mechanisms of stabilizing foam, realizing response and temperature resistance and salt resistance of the surfactant from a microscopic angle, and is used for CO2The experimental research of the intelligent response type temperature-resistant salt-resistant foam system and the construction of the oil-gas field under different working conditions provide certain theoretical guidance.
Drawings
The invention is further described below with reference to the accompanying drawings:
FIG. 1 shows the configuration of a tertiary amine molecule (D-3-TEDTA) with temperature resistant groups and salt resistant groups added after modification;
FIG. 2 is a diagram showing an initial configuration of a foamed liquid film;
FIG. 3 is an equilibrium configuration diagram before and after the response of the foam liquid membrane under the conditions of temperature 298K and mineralization degree 0mg/L (taking SDS/D-3-TEDTA2 foam as an example);
FIG. 4 is an equilibrium configuration diagram before foam liquid membrane response under the conditions of 363K temperature and 0mg/L mineralization degree (taking SDS/D-3-TEDTA2 foam as an example);
FIG. 5 is an equilibrium configuration diagram before and after the response of the foam liquid membrane under the conditions of 298K temperature and 200000mg/L mineralization degree (taking SDS/D-3-TEDTA2 foam system as an example);
FIG. 6 is an equilibrium configuration diagram before and after the response of the foam liquid membrane under the conditions of 363K temperature and 200000mg/L mineralization degree (taking SDS/D-3-TEDTA2 foam system as an example);
FIG. 7 is a graph showing the relative concentration distribution of surfactant head group along the z-axis direction under the conditions of temperature 298K and degree of mineralization 200000 mg/L: a) a D-3-TEDTA2 molecular head group; (b) SDS molecular head group (taking SDS/D-3-TEDTA2 foam as an example);
FIG. 8 shows radial distribution functions of SDS molecular head group and tertiary amine molecular head group before and after response at 298K and a mineralization degree of 200000mg/L (taking SDS/D-3-TEDTA2 foam as an example);
FIG. 9 is a plot of the mean square displacement of the headgroup of the pre-surfactant response at 363K and a degree of mineralization of 200000mg/L (using the SDS/D-3-TEDTA2 foam system as an example).
Detailed Description
The invention provides a CO2The invention discloses a simulation method for researching the performance of an intelligent response type temperature-resistant salt-resistant tertiary amine foam system, which is described in detail below by combining specific embodiments in order to make the advantages and technical scheme of the invention clearer and clearer.
Firstly, the main chemical tertiary amine surfactant N-dodecyl-N, N-dimethyl tertiary amine (C) selected by the invention12A) And anionic surface active Sodium Dodecyl Sulfate (SDS) are commercially available, and modified with a tertiary amine surfactant (D-3-TEDTA) having a temperature-resistant and salt-tolerant groupThe structure diagram of the compound is shown in figure 1.
Invention, a CO2The simulation method for the performance research of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system comprises the following steps:
1) building an initial model
Constructing tertiary amine surfactant molecules, traditional anionic surfactant molecules, water molecules and inorganic salt ions by using a Sketch tool in Materials Studio software, and performing modification design on the tertiary amine surfactant molecules by adding temperature-resistant groups, salt-resistant groups and changing the number of groups; performing 1: 1, compounding, and further mixing the obtained compounded mixture with water molecules, inorganic salt ions and counter ions to construct an initial interface model of a foam system;
2) optimizing an initial interface model of a foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain a foam system interface model subjected to energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the interface model in the step 2) by using Dynamics in a Forcite module Calculation to obtain an equilibrium configuration;
4) comprehensive analysis
Analyzing parameters such as radial distribution function of surfactant head base and water molecule, mean square displacement curve of surfactant head base in foam liquid film, relative concentration distribution curve of surfactant head base, change of interaction energy between surfactants and the like by using an Analysis tool in a Forcite module according to the track file of the balanced configuration obtained in the step 3), and specifically developing and analyzing CO2The intelligent response type tertiary amine foam system has the foam performance, the response performance and mechanism, and the temperature resistance and salt resistance.
The initial configuration of the foam liquid film is shown in FIG. 2.
For a better understanding of the present invention, reference will now be made to the following examples which are set forth to illustrate, but are not to be construed to limit the present invention.
Example 1:
as shown in FIG. 3, the design of SDS/D-3-TEDTA2 foam system at 298K and 0mg/L mineralization is as follows:
1) building an initial model
Construction of the Tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl Tertiary amine (C) Using Sketch tool in Materials Studio software12A) Adding 1 temperature-resistant group thiophene group and 3 salt-resistant group ethoxy groups to a tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl tertiary amine (C)12A) Carrying out modification design to obtain D-3-TEDTA 2; using the Amorphous Cell tool and the build layer tool, 36 SDS and 36D-3-TEDTA 2 were subjected to 1: 1 and mixing with 2042 water molecules to construct an initial interface model of the SDS/D-3-TEDTA2 foam system. The box size is 4.368 × 4.368 × 3.2nm3And 5nm vacuum layers are respectively added on the upper side and the lower side of the box.
2) Optimizing an initial interface model of an SDS/D-3-TEDTA2 foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain an SDS/D-3-TEDTA2 foam system interface model subjected to energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the SDS/D-3-TEDTA2 foam system interface model in the step 2) at the temperature of 298K and the mineralization degree of 0mg/L by using Dynamics in a Forcite module calibration, wherein the simulation time is 2ns, and an equilibrium configuration is obtained;
4) comprehensive analysis
Analyzing a radial distribution function of a surfactant head base and water molecules, a mean square displacement curve of the surfactant head base in the foam liquid film, a relative concentration distribution curve of the surfactant head base, a surface profile by using an Analysis tool in a Forcite module according to the track file of the balanced configuration obtained in the step 3)The change of the interaction energy between the active agents and other parameters, and the specific analysis of CO2Foam performance, response performance and mechanism of the smart responsive tertiary amine foam system.
Example 2:
as shown in FIG. 4, the design of SDS/D-3-TEDTA2 foam system under the conditions of 363K temperature and 0mg/L mineralization degree:
1) building an initial model
Construction of the Tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl Tertiary amine (C) Using Sketch tool in Materials Studio software12A) Adding 1 temperature-resistant group thiophene group and 3 salt-resistant group ethoxy groups to a tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl tertiary amine (C)12A) Carrying out modification design to obtain D-3-TEDTA 2; using the Amorphous Cell tool and the built layer tool, 36 SDS and 36D-3-TEDTA 2 were subjected to 1: 1 and mixing with 2042 water molecules to construct an initial interface model of the SDS/D-3-TEDTA2 foam system. The box size is 4.368 × 4.368 × 3.2nm3And 5nm vacuum layers are respectively added on the upper side and the lower side of the box.
2) Optimizing an initial interface model of an SDS/D-3-TEDTA2 foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain an SDS/D-3-TEDTA2 foam system interface model after the energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the SDS/D-3-TEDTA2 foam system interface model in the step 2) under the conditions of the temperature 363K and the mineralization degree of 0mg/L by using Dynamics in a Forcite module calibration, wherein the simulation time is 2ns, and an equilibrium configuration is obtained;
4) comprehensive analysis
Analyzing a radial distribution function of a surfactant head group and water molecules, a mean square displacement curve of the surfactant head group in the foam liquid film and the like by using an Analysis tool in a Forcite module according to the track file of the balanced configuration obtained in the step 3),The parameters such as the relative concentration distribution curve of the head group of the surfactant, the change of the interaction energy between the surfactants and the like are specifically developed and analyzed for CO2The intelligent response type tertiary amine foam system has the foam performance, response performance, mechanism and temperature resistance.
Example 3:
as shown in FIG. 5, the design of SDS/D-3-TEDTA2 foam system under the conditions of 298K and 200000mg/L mineralization degree:
1) building an initial model
Construction of the Tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl Tertiary amine (C) Using Sketch tool in Materials Studio software12A) The traditional anionic surfactant molecule Sodium Dodecyl Sulfate (SDS), water molecules and inorganic salt ions are added, and 1 temperature-resistant group thiophene group and 3 salt-resistant group ethoxy groups are added to react with a tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl tertiary amine (C)12A) Carrying out modification design to obtain D-3-TEDTA 2; using the Amorphous Cell tool and the built layer tool, 36 SDS and 36D-3-TEDTA 2 were subjected to 1: 1 is compounded with 2042 water molecules and 200000mg/L inorganic salt ions (100 Na ions)+6 Mg 2+6 Ca2+124 of Cl-) And mixing and constructing an initial interface model of the SDS/D-3-TEDTA2 foam system. The box size is 4.368 × 4.368 × 3.2nm3And 5nm vacuum layers are respectively added on the upper side and the lower side of the box.
2) Optimizing an initial interface model of an SDS/D-3-TEDTA2 foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain an SDS/D-3-TEDTA2 foam system interface model after the energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the SDS/D-3-TEDTA2 foam system interface model in the step 2) at the temperature of 298K and the mineralization degree of 200000mg/L by using Dynamics in a Forcite module calibration, wherein the simulation time is 2ns, and an equilibrium configuration is obtained;
4) comprehensive analysis
Analyzing parameters such as radial distribution function of surfactant head base and water molecule, mean square displacement curve of surfactant head base in foam liquid film, relative concentration distribution curve of surfactant head base, change of interaction energy between surfactants and the like by using an Analysis tool in a Forcite module according to the track file of the balanced configuration obtained in the step 3), and specifically developing and analyzing CO2The foam performance, response performance and mechanism and salt resistance of the intelligent response type tertiary amine foam system.
Example 4:
as shown in FIG. 6, the design of SDS/D-3-TEDTA2 foam system is carried out under the conditions of 363K temperature and 200000mg/L mineralization degree:
1) building an initial model
Construction of the Tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl Tertiary amine (C) Using Sketch tool in Materials Studio software12A) The traditional anionic surfactant molecule Sodium Dodecyl Sulfate (SDS), water molecules and inorganic salt ions are added, and 1 temperature-resistant group thiophene group and 3 salt-resistant group ethoxy groups are added to react with a tertiary amine surfactant molecule N-dodecyl-N, N-dimethyl tertiary amine (C)12A) Carrying out modification design to obtain D-3-TEDTA 2; using the Amorphous Cell tool and the built layer tool, 36 SDS and 36D-3-TEDTA 2 were subjected to 1: 1 is compounded with 2042 water molecules and 200000mg/L inorganic salt ions (100 Na ions)+6 Mg 2+6 Ca2+124 of Cl-) And mixing and constructing an initial interface model of the SDS/D-3-TEDTA2 foam system. The box size is 4.368 × 4.368 × 3.2nm3And 5nm vacuum layers are respectively added on the upper side and the lower side of the box.
2) Optimizing an initial interface model of an SDS/D-3-TEDTA2 foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain an SDS/D-3-TEDTA2 foam system interface model after the energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the SDS/D-3-TEDTA2 foam system interface model in the step 2) at the temperature of 363K and the mineralization degree of 200000mg/L by using Dynamics in a Forcite module calibration, wherein the simulation time is 2ns, and an equilibrium configuration is obtained;
4) comprehensive analysis
Analyzing parameters such as radial distribution function of surfactant head base and water molecule, mean square displacement curve of surfactant head base in foam liquid film, relative concentration distribution curve of surfactant head base, change of interaction energy between surfactants and the like by using an Analysis tool in a Forcite module according to the track file of the balanced configuration obtained in the step 3), and specifically developing and analyzing CO2The foam performance, response performance and mechanism and salt resistance of the intelligent response type tertiary amine foam system.
Example 5:
under the conditions of 363K temperature and 200000mg/L mineralization degree, SDS/D-3-TEDTA 1-9 nine CO2The distribution of the surfactant in the solution phase of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is shown in table 1.
TABLE 1 distribution of surfactants in solution phase
FIG. 6 shows the equilibrium configuration diagram before and after the foam liquid membrane response under the conditions of 363K temperature and 200000mg/L mineralization degree (taking the SDS/D-3-TEDTA2 foam system as an example); FIG. 7 shows the relative concentration distribution curve of surfactant head group along the z-axis direction under the conditions of temperature 298K and degree of mineralization 200000 mg/L: (a) a D-3-TEDTA2 molecular head group; (b) SDS molecular head group (taking SDS/D-3-TEDTA2 foam as an example); FIG. 8 shows radial distribution functions of SDS molecular head group and tertiary amine molecular head group before and after response under the conditions of temperature 298K and degree of mineralization 200000mg/L (taking SDS/D-3-TEDTA2 foam system as an example); FIG. 9 shows the mean square displacement curve of the head group of the pre-surfactant response at 363K and a degree of mineralization of 200000mg/L (as exemplified by the SDS/D-3-TEDTA2 foam system).
The invention provides a CO2Intelligent response type temperature-resistant salt-resistant tertiary amine foam systemThe simulation method for performance research is characterized in that the designed SDS/D-3-TEDTA foam system has good foam performance and CO under the conditions of high temperature 363K and hypersalinity 200000mg/L2The response performance is excellent, and the temperature resistance and salt resistance performance is excellent; in addition, the mechanism of stabilizing foam, realizing response, temperature resistance and salt resistance of the surfactant is explained from a microscopic angle, and the mechanism is used for CO2The experimental research of the intelligent response type temperature-resistant salt-resistant foam system and the construction of the oil-gas field under different working conditions provide certain theoretical guidance.
The parts which are not described in the invention can be realized by taking the prior art as reference.
It should be noted that: any equivalents or obvious modifications thereof which may occur to persons skilled in the art and which are given the benefit of this description are deemed to be within the scope of the invention.
Claims (6)
1. CO (carbon monoxide)2The simulation method for researching the performance of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is characterized by sequentially comprising the following steps of:
1) building an initial model
Constructing tertiary amine surfactant molecules, traditional anionic surfactant molecules, water molecules and inorganic salt ions by using a Sketch tool in Materials Studio software, and performing modification design on the tertiary amine surfactant molecules by adding temperature-resistant groups, salt-resistant groups and changing the number of groups; performing 1: 1, compounding, and further mixing the obtained compounded mixture with water molecules, inorganic salt ions and counter ions to construct an initial interface model of a foam system;
2) optimizing an initial interface model of a foam system
Performing energy minimization on the initial interface model constructed in the step 1) by utilizing Geometry Optimization in a concept module Calculation to obtain a foam system interface model subjected to energy minimization;
3) calculating equilibrium configurations
Carrying out molecular Dynamics simulation on the interface model in the step 2) by using Dynamics in a Forcite module Calculation to obtain an equilibrium configuration;
4) comprehensive analysis
Analyzing parameters such as radial distribution function of surfactant head base and water molecule, mean square displacement curve of surfactant head base in foam liquid film, relative concentration distribution curve of surfactant head base, change of interaction energy between surfactants and the like by using an Analysis tool in a Forcite module according to the track file of the balanced configuration obtained in the step 3), and specifically developing and analyzing CO2The intelligent response type tertiary amine foam system has the foam performance, the response performance and mechanism, and the temperature resistance and salt resistance.
2. CO according to claim 12The simulation method for researching the performance of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is characterized by comprising the following steps of: in the step 1), the tertiary amine surfactant molecule is N-dodecyl-N, N-dimethyl tertiary amine, and the traditional anionic surfactant molecule is alkyl sulfate surfactant molecule.
3. CO according to claim 22The simulation method for researching the performance of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is characterized by comprising the following steps of: the molecule of the alkyl sulfate surfactant is lauryl sodium sulfate, tetradecyl sodium sulfate, hexadecyl sodium sulfate or octadecyl sodium sulfate.
4. CO according to claim 12The simulation method for researching the performance of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is characterized by comprising the following steps of: the temperature-resistant group is a benzene ring or a thiophene group, and the salt-resistant group is a hydroxyl group, a carboxyl group or an ethoxy group.
5. CO according to claim 12The simulation method for researching the performance of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is characterized by comprising the following steps of: in step 1), with tertiary amine surfactant molecules, conventional anionsThe inorganic salt ion mixed with the surfactant molecule is selected from cation or anion in sodium chloride, magnesium chloride or calcium chloride.
6. CO according to claim 42The simulation method for researching the performance of the intelligent response type temperature-resistant salt-resistant tertiary amine foam system is characterized by comprising the following steps of: the number of the added thiophene groups is 1-3, and the number of the added ethoxy groups is 1-5.
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