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Method for simulating adsorption performance of sodium oleate on diaspore surface based on molecular dynamics

A molecular dynamics, surface adsorption technology, applied in informatics, computational theoretical chemistry, special data processing applications, etc., can solve problems such as lack of sodium oleate

Pending Publication Date: 2021-07-30
CENT SOUTH UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] Based on this, in order to solve the technical problem in the prior art that lacks a more intuitive study of the surface adsorption phenomenon of sodium oleate on diaspore from the molecular level, the purpose of the present invention is to propose a method based on molecular dynamics simulation of oleic acid A method for the adsorption performance of sodium on the surface of diaspore

Method used

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  • Method for simulating adsorption performance of sodium oleate on diaspore surface based on molecular dynamics
  • Method for simulating adsorption performance of sodium oleate on diaspore surface based on molecular dynamics
  • Method for simulating adsorption performance of sodium oleate on diaspore surface based on molecular dynamics

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Embodiment 1

[0041] Based on molecular dynamics simulation, the adsorption equilibrium time of sodium oleate on the surface of diaspore is studied, including the following steps:

[0042] S1: According to the most important mineral types in my country's bauxite resources, use the diaspore single unit cell in the mineral structure library, use Avogadro software, establish a diaspore 20 × 10 × 2 super unit cell, through Copy and move to build a simulation box containing the upper and lower mineral layers, and then establish oleate ion models, sodium ion models, and water molecule models; use GROMACS software and Packmol software to fill 20 oleate ions and 20,000 water molecules in the mineral layer Between, and adding 20 sodium ions to make the system electrically neutral, the initial model of the adsorption system of sodium oleate and diaspore was obtained.

[0043] S2: Minimize the system energy of the initial model, in which the CLAYFF force field is used for diaspore, the CHARMM force fiel...

Embodiment 2

[0047] The adsorption equilibrium time of sodium oleate on the surface of diaspore was studied based on molecular dynamics simulation. The method was the same as in Example 1 except that the temperature in steps (4) and (5) was 283.15K.

[0048] Comparing the RMSD root mean square deviation of the adsorption of oleic acid on the surface of diaspore in Examples 1 and 2, the results are shown in Table 1. RMSD root mean square deviation is an important standard to measure the deviation of geometric structure. In this experiment, it can be judged whether the adsorption has reached equilibrium. It can be seen from Table 1 that the RMSD value of Example 1 is larger than that of Example 2 at the beginning of the experiment. After the experiment reaches 20ns, the change of RMSD in the two experiments is basically stable, indicating that the adsorption experiment has reached a steady state.

[0049] The RMSD root mean square deviation of table 1 embodiment 1,2 oleic acid radical adsorp...

Embodiment 3

[0052] The density distribution of sodium oleate adsorbed on the surface of diaspore was studied based on molecular dynamics simulation. The method was the same as in Example 1 except that the system after equilibrium was selected to calculate the density distribution.

[0053] Figure 4 It is the density distribution diagram of the oleic acid group in Example 3. It can be seen that the oleic acid group is more enriched near the diaspore mineral layer at both ends after the system is stable, and the density is smaller as it goes to the middle, which shows that Oleate has a good adsorption effect on the surface of diaspore.

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Abstract

The invention belongs to the field of solid-liquid interface research and molecular simulation, and particularly relates to a method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics. The method comprises the following steps: modeling according to various reactants required by a simulation system, carrying out system energy minimization, NPT, NVT and the like by using an adaptive force field and combining empirical parameters and experimental parameters, and carrying out molecular dynamics simulation calculation, and analyzing an obtained simulation result. Snapshots and tracks are obtained through a molecular dynamics simulation method, the adsorption effect is observed, and mechanism analysis and judgment are carried out on experiments in a simulation range in combination with kinetic parameters, so that the optimal adsorption condition of sodium oleate on the surface of diaspore is found, the adsorption efficiency is improved, and meanwhile, a theoretical reference is provided for design, research and development and structure optimization of the efficient collecting agent.

Description

technical field [0001] The invention belongs to the field of solid-liquid interface research and molecular simulation, in particular to a method for simulating the adsorption performance of sodium oleate on the surface of diaspore based on molecular dynamics. Background technique [0002] In recent years, as the world's useful mineral resources have been decreasing and the problems of the earth's ecological environment have become more severe, my country's planning, development and scientific research on resources and the environment have received unprecedented attention. As the main source of aluminum metal in my country, most of the bauxite exists in the mineral form of diaspore. The flotation method in mineral processing engineering uses agents with a collection effect to collect and utilize different minerals. Among them Oleic acid collectors are the main collectors of diaspore minerals, and are widely used in major mineral processing plants and laboratories. The majorit...

Claims

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Application Information

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IPC IPC(8): G06F30/20G16C10/00G06F119/14
CPCG06F30/20G16C10/00G06F2119/14
Inventor 欧乐明王晨亮
Owner CENT SOUTH UNIV
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