CN113191001A - Method for simulating adsorption performance of sodium oleate on surface of diaspore based on molecular dynamics - Google Patents
Method for simulating adsorption performance of sodium oleate on surface of diaspore based on molecular dynamics Download PDFInfo
- Publication number
- CN113191001A CN113191001A CN202110483858.8A CN202110483858A CN113191001A CN 113191001 A CN113191001 A CN 113191001A CN 202110483858 A CN202110483858 A CN 202110483858A CN 113191001 A CN113191001 A CN 113191001A
- Authority
- CN
- China
- Prior art keywords
- diaspore
- molecular dynamics
- simulation
- adsorption
- sodium oleate
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Pending
Links
- 238000000034 method Methods 0.000 title claims abstract description 75
- 229910001648 diaspore Inorganic materials 0.000 title claims abstract description 56
- 238000001179 sorption measurement Methods 0.000 title claims abstract description 50
- 238000000329 molecular dynamics simulation Methods 0.000 title claims abstract description 43
- BCKXLBQYZLBQEK-KVVVOXFISA-M Sodium oleate Chemical compound [Na+].CCCCCCCC\C=C/CCCCCCCC([O-])=O BCKXLBQYZLBQEK-KVVVOXFISA-M 0.000 title claims abstract description 29
- 238000004088 simulation Methods 0.000 claims abstract description 35
- 230000008569 process Effects 0.000 claims description 23
- 229910052500 inorganic mineral Inorganic materials 0.000 claims description 19
- 239000011707 mineral Substances 0.000 claims description 19
- 229940049964 oleate Drugs 0.000 claims description 18
- -1 oleic acid radical ion Chemical class 0.000 claims description 17
- 230000009471 action Effects 0.000 claims description 15
- ZQPPMHVWECSIRJ-KTKRTIGZSA-N oleic acid Chemical compound CCCCCCCC\C=C/CCCCCCCC(O)=O ZQPPMHVWECSIRJ-KTKRTIGZSA-N 0.000 claims description 15
- WRIDQFICGBMAFQ-UHFFFAOYSA-N (E)-8-Octadecenoic acid Natural products CCCCCCCCCC=CCCCCCCC(O)=O WRIDQFICGBMAFQ-UHFFFAOYSA-N 0.000 claims description 13
- LQJBNNIYVWPHFW-UHFFFAOYSA-N 20:1omega9c fatty acid Natural products CCCCCCCCCCC=CCCCCCCCC(O)=O LQJBNNIYVWPHFW-UHFFFAOYSA-N 0.000 claims description 13
- QSBYPNXLFMSGKH-UHFFFAOYSA-N 9-Heptadecensaeure Natural products CCCCCCCC=CCCCCCCCC(O)=O QSBYPNXLFMSGKH-UHFFFAOYSA-N 0.000 claims description 13
- ZQPPMHVWECSIRJ-UHFFFAOYSA-N Oleic acid Natural products CCCCCCCCC=CCCCCCCCC(O)=O ZQPPMHVWECSIRJ-UHFFFAOYSA-N 0.000 claims description 13
- 239000005642 Oleic acid Substances 0.000 claims description 13
- QXJSBBXBKPUZAA-UHFFFAOYSA-N isooleic acid Natural products CCCCCCCC=CCCCCCCCCC(O)=O QXJSBBXBKPUZAA-UHFFFAOYSA-N 0.000 claims description 13
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 claims description 13
- 229910001415 sodium ion Inorganic materials 0.000 claims description 10
- 238000002945 steepest descent method Methods 0.000 claims description 9
- 238000002939 conjugate gradient method Methods 0.000 claims description 7
- FKNQFGJONOIPTF-UHFFFAOYSA-N Sodium cation Chemical compound [Na+] FKNQFGJONOIPTF-UHFFFAOYSA-N 0.000 claims description 5
- 230000008859 change Effects 0.000 claims description 5
- 239000002994 raw material Substances 0.000 claims description 5
- 238000007621 cluster analysis Methods 0.000 claims description 3
- 238000005315 distribution function Methods 0.000 claims description 3
- 230000003993 interaction Effects 0.000 claims description 3
- 239000000126 substance Substances 0.000 claims description 3
- 239000000203 mixture Substances 0.000 claims description 2
- 238000004540 process dynamic Methods 0.000 claims 1
- 238000011160 research Methods 0.000 abstract description 13
- 230000000694 effects Effects 0.000 abstract description 9
- 238000002474 experimental method Methods 0.000 abstract description 8
- 239000003795 chemical substances by application Substances 0.000 abstract description 6
- 238000004364 calculation method Methods 0.000 abstract description 5
- 230000007246 mechanism Effects 0.000 abstract description 5
- 230000008901 benefit Effects 0.000 abstract description 4
- 239000007788 liquid Substances 0.000 abstract description 3
- 238000004458 analytical method Methods 0.000 abstract description 2
- 238000013461 design Methods 0.000 abstract description 2
- 238000012900 molecular simulation Methods 0.000 abstract description 2
- 238000005457 optimization Methods 0.000 abstract description 2
- 230000003044 adaptive effect Effects 0.000 abstract 1
- 230000002349 favourable effect Effects 0.000 abstract 1
- 239000000376 reactant Substances 0.000 abstract 1
- 238000012827 research and development Methods 0.000 abstract 1
- 238000005188 flotation Methods 0.000 description 7
- 210000002858 crystal cell Anatomy 0.000 description 5
- 229910001570 bauxite Inorganic materials 0.000 description 4
- 238000010168 coupling process Methods 0.000 description 4
- XAGFODPZIPBFFR-UHFFFAOYSA-N aluminium Chemical compound [Al] XAGFODPZIPBFFR-UHFFFAOYSA-N 0.000 description 3
- 210000004027 cell Anatomy 0.000 description 3
- 230000009881 electrostatic interaction Effects 0.000 description 3
- 238000012545 processing Methods 0.000 description 3
- 229910052782 aluminium Inorganic materials 0.000 description 2
- 230000006399 behavior Effects 0.000 description 2
- 238000011161 development Methods 0.000 description 2
- 238000006073 displacement reaction Methods 0.000 description 2
- 239000003814 drug Substances 0.000 description 2
- 230000000737 periodic effect Effects 0.000 description 2
- 230000001360 synchronised effect Effects 0.000 description 2
- 230000006978 adaptation Effects 0.000 description 1
- 238000004590 computer program Methods 0.000 description 1
- 230000008878 coupling Effects 0.000 description 1
- 238000005859 coupling reaction Methods 0.000 description 1
- 238000001514 detection method Methods 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 238000005516 engineering process Methods 0.000 description 1
- 238000000605 extraction Methods 0.000 description 1
- 230000006872 improvement Effects 0.000 description 1
- 239000000463 material Substances 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 238000000302 molecular modelling Methods 0.000 description 1
- 230000007935 neutral effect Effects 0.000 description 1
- 230000010355 oscillation Effects 0.000 description 1
- RECVMTHOQWMYFX-UHFFFAOYSA-N oxygen(1+) dihydride Chemical compound [OH2+] RECVMTHOQWMYFX-UHFFFAOYSA-N 0.000 description 1
- 239000002245 particle Substances 0.000 description 1
- 238000011084 recovery Methods 0.000 description 1
- 230000000087 stabilizing effect Effects 0.000 description 1
- 230000003068 static effect Effects 0.000 description 1
- 238000007619 statistical method Methods 0.000 description 1
- 230000000007 visual effect Effects 0.000 description 1
Images
Classifications
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/20—Design optimisation, verification or simulation
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/14—Force analysis or force optimisation, e.g. static or dynamic forces
Landscapes
- Engineering & Computer Science (AREA)
- Theoretical Computer Science (AREA)
- Physics & Mathematics (AREA)
- Computing Systems (AREA)
- Health & Medical Sciences (AREA)
- General Engineering & Computer Science (AREA)
- General Physics & Mathematics (AREA)
- Geometry (AREA)
- Evolutionary Computation (AREA)
- Computer Hardware Design (AREA)
- General Health & Medical Sciences (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
Abstract
The invention belongs to the field of solid-liquid interface research and molecular simulation, and particularly relates to a method for simulating adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics. The method comprises the following steps: modeling is carried out according to various reactants required by a simulation system, an adaptive force field is used, empirical parameters and experimental parameters are combined to carry out system energy minimization, NPT, NVT and the like to carry out molecular dynamics simulation calculation, and the obtained simulation result is analyzed. The method has the advantages that the snapshot and the trace obtained by a molecular dynamics simulation method are used for observing the adsorption effect and performing mechanism analysis and judgment on experiments in a simulation range by combining with dynamics parameters, so that the method is favorable for finding the optimal adsorption condition of sodium oleate on the surface of diaspore, improves the adsorption efficiency and provides theoretical reference for the design, research and development and structure optimization of the efficient collecting agent.
Description
Technical Field
The invention belongs to the field of solid-liquid interface research and molecular simulation, and particularly relates to a method for simulating adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics.
Background
In recent years, with the global decrease of useful mineral resources and the increasing severity of the problems of the global ecological environment, our country has paid unprecedented attention to the planning and development of resources and environment and scientific research. Bauxite which is the main source of aluminum metal in China mostly exists in the form of diaspore mineral, and a flotation method in mineral processing engineering adopts a medicament with a collecting effect to collect and utilize different minerals, wherein an oleic acid collecting agent is the main collecting medicament of the diaspore mineral and is widely used in various large concentrating plants and laboratories. Extensive and intensive research is also carried out on the action effect and the action mechanism of the oleic acid collecting agent and the diaspore, but the previous research usually consumes more manpower and material resources in a laboratory, many of the previous researches are simple improvements and repetition of different experiments and detection methods, and the research on the flotation system at the atomic and molecular level is not thorough.
The advent of molecular modeling technology has made it possible to study and predict certain properties of flotation systems. The molecular dynamics simulates the movement of molecules in a system by depending on Newton mechanics, and the molecules move according to a Newton motion equation under the action of a relevant force field, so that the position and the speed of any atom at any moment can be obtained, the movement condition of the atom or the molecule within a certain time is further obtained, and the required physical quantity is obtained by calculation through a statistical method.
The recovery of aluminum-containing minerals by using a flotation method is an important method for utilizing aluminum resources, so that how to truly simulate the flotation process and find a high-efficiency collecting agent and a simulation method of optimal flotation conditions are important subjects of mineral processing engineering.
Disclosure of Invention
Based on the above, the invention aims to solve the technical problem that the adsorption phenomenon of sodium oleate on the surface of diaspore is not researched more intuitively from the molecular level in the prior art, and the invention aims to provide a method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics.
The invention provides a method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics, which specifically comprises the following steps:
establishing diaspore super-cell according to a mineral structure library, an oleic acid radical ion model, a sodium ion model and a water molecule model, and establishing an adsorption system initial model of sodium oleate and diaspore according to a preset raw material ratio;
performing system energy minimization treatment on the initial model of the adsorption system by adopting a steep steepest descent method and a cg conjugate gradient method to obtain an energy minimization system;
performing molecular dynamics simulation on the energy minimization system by adopting an NPT ensemble to obtain a pre-equilibrium system, and performing molecular dynamics simulation on the pre-equilibrium system by adopting an NVT ensemble; acquiring action result snapshots and tracks of the system;
and obtaining the adsorption system and the molecular structure change according to the action result snapshot and the action result track, and calculating the dynamics information of each substance of the adsorption system in the simulation process.
Further, the diaspore super cell is (5-30) × (1-4).
Further, the method for constructing the initial model of the adsorption system of the sodium oleate and the diaspore according to the preset raw material ratio specifically comprises the following steps:
the quantity ratio of oleate to water molecules is 5-50:5000-50000, and the mixture is filled between two diaspore layers.
Further, in the energy minimization treatment and molecular dynamics simulation process, the diaspore adopts a CLAYFF force field, the oleate ions and the sodium ions adopt a CHARMM force field, and the water molecules adopt an SPC/E model.
Furthermore, the temperature control of the molecular dynamics simulation process adopts a V-rescale method, and the simulation temperature range is 273.15-333.15K.
Furthermore, the pressure control of the molecular dynamics simulation process adopts a Berendsen method, and the simulation pressure range is 1.0-5.0 bar.
Further, the molecular dynamics simulation time of the NPT ensemble is 0.2-3.0ns, and the molecular dynamics simulation time of the NVT ensemble is 20-100 ns.
Further, the dynamic information of the simulation process specifically comprises RMSD root mean square deviation, density distribution, RDF radial distribution function, angle distribution, cluster analysis and interaction energy.
Has the advantages that:
the invention constructs an adsorption system of sodium oleate and diaspore, firstly adopts a steepest descent method and a cg conjugate gradient method to carry out system energy minimization treatment, then carries out molecular dynamics simulation, firstly adopts NPT ensemble simulation to achieve pre-equilibrium in the simulation process, then adopts NVT ensemble simulation to obtain action result snapshots and tracks of the system under different conditions, directly observes the adsorption effect through the results, and analyzes and judges an experimental mechanism in a simulation range by combining dynamics information to obtain the optimal condition of the adsorption system.
It is to be understood that both the foregoing general description and the following detailed description are exemplary and explanatory only and are not restrictive of the disclosure.
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 some embodiments of the present invention, and for those skilled in the art, other drawings can be obtained according to the drawings without creative efforts.
FIG. 1 is a flow chart of a method for simulating adsorption performance of sodium oleate on a diaspore surface based on molecular dynamics, which is provided by an embodiment of the invention;
FIG. 2 shows diaspore single cells and oleate ions provided by an embodiment of the present invention;
FIG. 3 is a schematic diagram of an initial model of an adsorption system for sodium oleate and diaspore provided by an embodiment of the present invention;
FIG. 4 is a graph of the density profile of the oleic acid radical provided in example 3 of the present invention;
fig. 5 is an oleic acid radical angle profile provided in example 4 of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is described in further detail below with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention.
As shown in fig. 1, in the embodiment of the present invention, a flow chart of a method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics is provided, which specifically includes the following steps:
step S1, constructing diaspore super cells according to the mineral structure library, constructing an oleic acid ion model, a sodium ion model and a water molecule model, and constructing an adsorption system initial model of sodium oleate and diaspore according to a preset raw material ratio.
In the embodiment of the invention, according to the most main mineral types in bauxite resources in China, diaspore single crystal cells in a mineral structure library are adopted, specifically shown in figure 2a), diaspore super crystal cells are constructed by using Avogadro software, wherein the diaspore super crystal cells are (5-30) x (1-4), then an oleic acid radical model is constructed, and detailed figures are shown in figure 2b), a sodium ion model and a water ion model. GROMACS and Packmol software are used for filling oleate ions, sodium ions and water molecules between two diaspore layers, wherein the ratio of the oleate ions to the water molecules is 5-50: 5000-.
And step S2, performing system energy minimization treatment on the initial model of the adsorption system by adopting a steep steepest descent method and a cg conjugate gradient method to obtain an energy minimization system.
In the embodiment of the invention, the diaspore adopts a CLAYFF force field, the oleic acid radical ions and the sodium ions adopt a CHARMM force field, the water molecules adopt an SPC/E model, and a steepest descent method and a cg conjugate gradient method are combined to minimize the energy, wherein each step of the steepest descent method is to perform line search along the current maximum stress direction, and then the next step is performed after the lowest energy point is found, when the minimum energy point is far away, the method has higher efficiency, but when the minimum energy point is near, the convergence becomes slow; the cg conjugate gradient method improves the steepest descent method, and the current position gradient and the previous step displacement vector are considered in each step of displacement, thereby avoiding the oscillation problem of the steepest descent method to a certain extent.
Step S3, performing molecular dynamics simulation on the energy minimization system by adopting an NPT ensemble to obtain a pre-equilibrium system, and performing molecular dynamics simulation on the pre-equilibrium system by adopting an NVT ensemble; and acquiring action result snapshots and traces of the system.
In the embodiment of the invention, the simulation process which is more consistent with an actual system and more accurate and rapid is considered, an NPT pre-balance and NVT dynamics calculation simulation method is adopted, an NPT ensemble is required to be used for enabling the system to reach a full relaxation state for temperature and pressure conditions set in the simulation process, a V-rescale method is adopted for temperature control in the simulation process, a Berendsen method is adopted for pressure control, a Cut-off method is adopted for van der Waals effect, a PME method is adopted for electrostatic interaction, the simulation temperature range is 273.15-333.15K, the pressure range is 1.0-5.0bar, the NVT ensemble is further selected for dynamics calculation, the simulation speed is favorably improved under the condition that the simulation result is not influenced by full consideration, and meanwhile, the data acquisition and extraction are more rapid and convenient.
In the embodiment of the invention, the temperature control method and the pressure control method which most accord with the simulation system are selected in consideration of the conditions of the temperature and the pressure of the actual system. The temperature control V-rescale method introduces random force on the basis of the traditional hot bath method, solves the problem that the particle speed of the system does not meet Maxwell distribution, has more advantages compared with the common Berendsen hot bath and the Nose-Hoover hot bath in the previous research, and is a preferred temperature control method for researching an adsorption system of sodium oleate and diaspore; the pressure control Berendsen method is a current pressure bath method, controls the pressure change speed through coupling parameters, and is very suitable for simulation research of a solid-liquid system.
And step S4, acquiring the adsorption system and the molecular structure change according to the action result snapshot and the action result track, and calculating the dynamics information of each substance of the adsorption system in the simulation process.
In the embodiment of the invention, according to the action result snapshot and the action track, the most representative kinetic information in the molecular dynamics simulation process is extracted to improve the accuracy of research, and the most representative kinetic information specifically comprises one or more of RMSD root mean square deviation, density distribution, RDF radial distribution function, angle distribution, cluster analysis, interaction energy and other kinetic information in the simulation process, so that the molecular dynamics simulation result is more accurate and visual, and the obtained mechanism is more persuasive.
The present invention is further illustrated by the following specific examples.
Example 1
The method is used for researching the adsorption equilibrium time of sodium oleate on the surface of diaspore based on molecular dynamics simulation and comprises the following steps:
s1, according to the most main mineral types in bauxite resources in China, adopting a diaspore single crystal cell in a mineral structure library, using Avogadro software to establish a diaspore 20 multiplied by 10 multiplied by 2 super crystal cell, constructing a simulation box containing an upper mineral layer and a lower mineral layer by copying and moving, and then establishing an oleic acid radical ion model, a sodium ion model and a water molecule model; using GROMACS software and Packmol software to fill 20 oleate ions and 20000 water molecules between the mineral layers, and adding 20 sodium ions to make the system electrically neutral, so as to obtain an initial model of an adsorption system of sodium oleate and diaspore.
S2: minimizing system energy of an initial model, wherein a diaspore adopts a CLAYFF force field, oleic acid radical ions and sodium ions adopt a CHARMM force field, water molecules adopt an SPC/E model, the minimization of energy adopts a steepest descent method and a cg conjugate gradient method to be combined, the number of steps is set to 10000 until the energy converges to the maximum stress value less than 100 kJ.mol-1·nm-1。
S3: taking a system with minimized energy as an initial structure of molecular dynamics, firstly carrying out NPT ensemble simulation of 0.5ns, controlling temperature by using a V-rescale temperature coupling method, controlling pressure by using a Berendsen pressure coupling method, setting periodic boundary conditions as xyz, wherein the simulation temperature is 308.15K, the pressure is 1bar, the Van der Waals effect uses a Cut-off method, and the electrostatic interaction uses a PME method; the system after NPT ensemble simulation was used as a pre-equilibrium structure, followed by NVT ensemble simulation for 50ns, with the use of V-rescale temperature coupling method for temperature control, periodic boundary conditions of xyz, a simulation temperature of 308.15K, Cut-off method for van der waals effect, and PME method for electrostatic interaction.
S4: observing the adsorption effects of the oleate radical ions and diaspore at different time and different positions by using GROMACS software and VMD software for the system after the molecular dynamics simulation is completed, optimizing and processing a final structure file and a track file, and storing a needed simulation snapshot and a track; and calculating RMSD root mean square deviation change of the oleic acid radical ions in the simulation process by using GROMACS software and VMD software so as to judge the time and the state of adsorption equilibrium.
Example 2
The adsorption equilibrium time of sodium oleate on the surface of diaspore was investigated based on molecular dynamics simulation, and the method was the same as example 1 except that 283.15K was used for the temperatures of steps (4) and (5).
The comparison of the RMSD root mean square deviations of the oleate adsorbed on the surface of diaspore of examples 1 and 2 was calculated, and the results are shown in Table 1. The RMSD root mean square deviation is an important standard for measuring the geometric structure deviation, and whether the adsorption reaches the equilibrium or not can be judged in the experiment. As can be seen from table 1, in example 1, the RMSD value was larger at the beginning of the experiment than in example 2, and after the experiment reached 20ns, the RMSD changes in both experiments were substantially stable, indicating that the adsorption experiment reached a steady state.
Table 1 examples 1, 2 RMSD root mean square deviation of oleate adsorption on diaspore surface
Example 3
The density distribution of the adsorption of sodium oleate on the surface of diaspore was studied on the basis of molecular dynamics simulations, which were identical to those of example 1, except that the system after equilibrium was chosen to calculate the density distribution.
FIG. 4 is a graph showing the density distribution of the oleate in example 3, and it can be seen that more of the oleate groups are concentrated near the diaspore mineral layers at both ends after the system is stabilized, and the density is smaller toward the middle, indicating that the oleate has a good adsorption effect on the surface of the diaspore.
Example 4
The angular distribution of sodium oleate adsorption on the surface of diaspore was studied based on molecular dynamics simulation, which was the same as example 1 except that the system after equilibrium was selected to calculate a representative oleate angular distribution.
FIG. 5 is a representative oleate angle distribution in the stabilizing system of example 4, and it can be seen that the more the oleate is distributed near 90 degrees, the more to the two sides, the less the distribution, indicating that the oleate tends to adsorb more perpendicularly to the surface of diaspore.
The invention adopts a molecular dynamics simulation method, researches the adsorption behavior of sodium oleate on the surface of diaspore more intuitively, conveniently and efficiently from the molecular level, and selects the optimal software combination to carry out the molecular dynamics simulation. By using professional software such as GROMACS, Avogapro, Packmol and VMD, the accuracy and stability are sought in the processes of modeling, calculation, analysis and the like, and the accuracy and the high efficiency of a molecular dynamics simulation result are ensured. Through the combination of software, a force field, a method and information with more practical significance and more adaptability, the method can effectively research the adsorption behavior of sodium oleate on the surface of diaspore in the environment of a flotation solution, observe the adsorption state of oleate ions on the surface of minerals, verify the adsorption mechanism obtained in an experiment, contribute to improving the collecting and adsorbing performance of the oleic acid collecting agent, and provide theoretical reference for the design, research, development and optimization of a novel high-efficiency bauxite collecting agent.
The above-mentioned embodiments only express several embodiments of the present invention, and the description thereof is more specific and detailed, but not construed as limiting the scope of the present invention. It should be noted that, for a person skilled in the art, several variations and modifications can be made without departing from the inventive concept, which falls within the scope of the present invention. Therefore, the protection scope of the present patent shall be subject to the appended claims.
Other embodiments of the disclosure will be apparent to those skilled in the art from consideration of the specification and practice of the disclosure disclosed herein. This application is intended to cover any variations, uses, or adaptations of the disclosure following, in general, the principles of the disclosure and including such departures from the present disclosure as come within known or customary practice within the art to which the disclosure pertains. It is intended that the specification and examples be considered as exemplary only, with a true scope and spirit of the disclosure being indicated by the following claims.
It should be understood that, although the steps in the flowcharts of the embodiments of the present invention are shown in sequence as indicated by the arrows, the steps are not necessarily performed in sequence as indicated by the arrows. The steps are not performed in the exact order shown and described, and may be performed in other orders, unless explicitly stated otherwise. Moreover, at least a portion of the steps in various embodiments may include multiple sub-steps or multiple stages that are not necessarily performed at the same time, but may be performed at different times, and the order of performance of the sub-steps or stages is not necessarily sequential, but may be performed in turn or alternately with other steps or at least a portion of the sub-steps or stages of other steps.
It will be understood by those skilled in the art that all or part of the processes of the methods of the embodiments described above can be implemented by a computer program, which can be stored in a non-volatile computer-readable storage medium, and can include the processes of the embodiments of the methods described above when the program is executed. Any reference to memory, storage, database, or other medium used in the embodiments provided herein may include non-volatile and/or volatile memory, among others. Non-volatile memory can include read-only memory (ROM), Programmable ROM (PROM), Electrically Programmable ROM (EPROM), Electrically Erasable Programmable ROM (EEPROM), or flash memory. Volatile memory can include Random Access Memory (RAM) or external cache memory. By way of illustration and not limitation, RAM is available in a variety of forms such as Static RAM (SRAM), Dynamic RAM (DRAM), Synchronous DRAM (SDRAM), Double Data Rate SDRAM (DDRSDRAM), Enhanced SDRAM (ESDRAM), Synchronous Link DRAM (SLDRAM), Rambus Direct RAM (RDRAM), direct bus dynamic RAM (DRDRAM), and memory bus dynamic RAM (RDRAM).
The technical features of the embodiments described above may be arbitrarily combined, and for the sake of brevity, all possible combinations of the technical features in the embodiments described above are not described, but should be considered as being within the scope of the present specification as long as there is no contradiction between the combinations of the technical features.
Claims (8)
1. A method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics is characterized by comprising the following steps:
establishing diaspore super-cell according to a mineral structure library, an oleic acid radical ion model, a sodium ion model and a water molecule model, and establishing an adsorption system initial model of sodium oleate and diaspore according to a preset raw material ratio;
performing system energy minimization treatment on the initial model of the adsorption system by adopting a steep steepest descent method and a cg conjugate gradient method to obtain an energy minimization system;
performing molecular dynamics simulation on the energy minimization system by adopting an NPT ensemble to obtain a pre-equilibrium system, and performing molecular dynamics simulation on the pre-equilibrium system by adopting an NVT ensemble; acquiring action result snapshots and tracks of the system;
and obtaining the adsorption system and the molecular structure change according to the action result snapshot and the action result track, and calculating the dynamics information of each substance of the adsorption system in the simulation process.
2. The method of claim 1, wherein the diaspore super cell is (5-30) x (1-4).
3. The method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics as claimed in claim 1, wherein the initial model of the adsorption system for sodium oleate and diaspore is constructed according to the preset raw material ratio and specifically comprises the following steps:
the quantity ratio of oleate to water molecules is 5-50:5000-50000, and the mixture is filled between two diaspore layers.
4. The method of claim 1 wherein the energy minimization process and molecular dynamics simulation process uses a CLAYFF force field for diaspore, a CHARMM force field for the oleate and sodions, and an SPC/E model for the water molecules.
5. The method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics as claimed in claim 1, wherein the temperature control of the molecular dynamics simulation process adopts a V-rescale method, and the simulation temperature range is 273.15-333.15K.
6. The method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics as claimed in claim 1, wherein the pressure control of the molecular dynamics simulation process adopts Berendsen method, and the simulation pressure is in the range of 1.0-5.0 bar.
7. The method of claim 1, wherein the NPT ensemble is subjected to a molecular dynamics simulation for a time period of 0.2-3.0ns and the NVT ensemble is subjected to a molecular dynamics simulation for a time period of 20-100 ns.
8. The method of claim 1, wherein the information of the kinetics of the simulation process includes RMSD root mean square deviation, density distribution, RDF radial distribution function, angle distribution, cluster analysis, interaction energy.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202110483858.8A CN113191001A (en) | 2021-04-30 | 2021-04-30 | Method for simulating adsorption performance of sodium oleate on surface of diaspore based on molecular dynamics |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN202110483858.8A CN113191001A (en) | 2021-04-30 | 2021-04-30 | Method for simulating adsorption performance of sodium oleate on surface of diaspore based on molecular dynamics |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| CN113191001A true CN113191001A (en) | 2021-07-30 |
Family
ID=76983359
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN202110483858.8A Pending CN113191001A (en) | 2021-04-30 | 2021-04-30 | Method for simulating adsorption performance of sodium oleate on surface of diaspore based on molecular dynamics |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN113191001A (en) |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN117995287A (en) * | 2023-12-26 | 2024-05-07 | 南京林业大学 | Molecular dynamics method for simulating desorption of oil drops on surface of fused quartz substrate model |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| WO2015007237A1 (en) * | 2013-07-19 | 2015-01-22 | 清华大学 | Modeling method for etching yield and etching surface evolution simulation method |
| CN108304677A (en) * | 2018-03-05 | 2018-07-20 | 中国计量大学 | A kind of analogy method of analysis pollutant diffusion in porous carbon materials hole |
| CN111672457A (en) * | 2020-06-17 | 2020-09-18 | 中国计量大学 | Molecular dynamics simulation and water treatment based modified montmorillonite adsorption performance prediction method |
-
2021
- 2021-04-30 CN CN202110483858.8A patent/CN113191001A/en active Pending
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| WO2015007237A1 (en) * | 2013-07-19 | 2015-01-22 | 清华大学 | Modeling method for etching yield and etching surface evolution simulation method |
| CN108304677A (en) * | 2018-03-05 | 2018-07-20 | 中国计量大学 | A kind of analogy method of analysis pollutant diffusion in porous carbon materials hole |
| CN111672457A (en) * | 2020-06-17 | 2020-09-18 | 中国计量大学 | Molecular dynamics simulation and water treatment based modified montmorillonite adsorption performance prediction method |
Cited By (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN117995287A (en) * | 2023-12-26 | 2024-05-07 | 南京林业大学 | Molecular dynamics method for simulating desorption of oil drops on surface of fused quartz substrate model |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Reif et al. | New interaction parameters for charged amino acid side chains in the GROMOS force field | |
| Salacuse et al. | Finite-size effects in molecular dynamics simulations: Static structure factor and compressibility. I. Theoretical method | |
| Younis et al. | Adaptively localized continuation-Newton method—nonlinear solvers that converge all the time | |
| Abdolvand | Progressive modelling and experimentation of hydrogen diffusion and precipitation in anisotropic polycrystals | |
| Koneshan et al. | Computer simulation studies of aqueous solutions at ambient and supercritical conditions using effective pair potential and polarizable potential models for water | |
| Zhou et al. | Molecular dynamics simulations of hydrogen diffusion in aluminum | |
| Gao et al. | Particle simulations of planetary probe flows employing automated mesh refinement | |
| Olivella et al. | Porosity variations in saline media caused by temperature gradients coupled to multiphase flow and dissolution/precipitation | |
| CN113191001A (en) | Method for simulating adsorption performance of sodium oleate on surface of diaspore based on molecular dynamics | |
| Yapparova et al. | Reactive transport modelling of dolomitisation using the new csmp++ gem coupled code: Governing equations, solution method and benchmarking results | |
| Babaei et al. | Methane adsorption of nanocomposite shale in the presence of water: Insights from molecular simulations | |
| Yu et al. | Effects of an adsorbent accessible volume on methane adsorption on shale | |
| CN107506522A (en) | The computational methods of shallow nano impress modulus of elasticity based on molecular dynamics simulation | |
| Antillon et al. | Efficient determination of solid-state phase equilibrium with the multicell Monte Carlo method | |
| Zhang et al. | Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay‐water system at elevated temperature | |
| CN105760345A (en) | Singular boundary method for diffuse type dynamic data reconstruction | |
| Paknahad et al. | Pore-scale fluid flow and conjugate heat transfer study in high porosity Voronoi metal foams using multi-relaxation-time regularized lattice Boltzmann (MRT-RLB) method | |
| Mobli et al. | Estimating bubble interfacial heat transfer coefficient in pool boiling | |
| Kournopoulos et al. | The contribution of the ion–ion and ion–solvent interactions in a molecular thermodynamic treatment of electrolyte solutions | |
| CN111221039B (en) | Method, device and equipment for determining elastic wave velocity of natural gas hydrate | |
| Duemmler et al. | First-principles-derived transport properties of Molten chloride salts | |
| Kerkache et al. | The solubility of H2 in NaCl brine at high pressures and high temperatures: Molecular simulation study and thermodynamic modeling | |
| Li et al. | Molecular dynamics simulation of decomposition of methane hydrate and interfacial characteristics in nanostructure region | |
| Fyta et al. | Multiscale simulation of nanobiological flows | |
| CN108319778A (en) | A kind of structural parameters Sensitivity Analysis Method based on Complex Function Method |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| RJ01 | Rejection of invention patent application after publication | ||
| RJ01 | Rejection of invention patent application after publication |
Application publication date: 20210730 |