Simulation method for optimizing molecular structure of biosurfactant

A molecular structure, biological surface technology, applied in molecular entity identification, computational theoretical chemistry, special data processing applications, etc., can solve problems such as complex structures, and achieve the effect of ensuring accuracy and reliability

Inactive Publication Date: 2016-06-29
CHINA UNIV OF PETROLEUM (EAST CHINA)
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Problems solved by technology

[0005] Aiming at that the structure of biosurfactant is more complicated than that of chemical surfactant, and the molecular dynamics optimization method commonly used for chemical surfactant is not applicable to the problem of structure optimization of biosurfactant, the present invention provides an o...

Method used

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  • Simulation method for optimizing molecular structure of biosurfactant
  • Simulation method for optimizing molecular structure of biosurfactant
  • Simulation method for optimizing molecular structure of biosurfactant

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Embodiment 1

[0026] In the following, the optimization of the molecular structure of biosurfactant rhamnolipid is taken as an example to further understand the technical solutions and advantages of the present invention.

[0027] The method for simulating the molecular structure of biosurfactant rhamnolipid specifically comprises the following steps:

[0028] 1. Initial Model Construction

[0029] According to the relevant experimental and theoretical literature of rhamnolipids, the molecular structure of rhamnolipids was obtained, and the molecular structure of rhamnolipids was manually constructed using the Sketch tool of MS software as the basic molecular structure data file. The initial structure of rhamnolipids type see figure 1 shown;

[0030] 2. Optimization of biosurfactant structure

[0031] Determine the software parameters for structure optimization, use the GeometryOptimization method when optimizing the structure of biosurfactants, select Fine as the precision, and calculat...

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Abstract

The invention discloses a simulation method for optimizing molecular structure of biosurfactant. Through a specific quantum chemistry geometry optimization method, the molecular structure of the biosurfactant is optimized for making the stable configuration of a biosurfactant molecule in molecular dynamics simulation clear. The method comprises the following steps: firstly, through Materials Studio software, constructing an initial configuration of the biosurfactant molecule; secondly, utilizing Calculation in the DMol3Tools module of the Materials Studio software to carry out a molecular structure optimization process on the biosurfactant; and finally, through vibration frequency obtained by calculation, judging the stable configuration of the biosurfactant. The simulation method provides a stable and accurate molecular model for the molecular dynamics simulation of biosurfactant property, and guarantees the accuracy and the reliability of simulation.

Description

technical field [0001] The invention relates to the field of research on the adsorption and self-assembly characteristics of biosurfactants, in particular to a simulation method for optimizing the molecular structure of biosurfactants. Background technique [0002] Chemical surfactant flooding is one of the main methods to enhance oil recovery in tertiary oil recovery, but after oil flooding, the oil field gradually exposed problems such as increased heterogeneity, serious channeling and formation pollution. Therefore, all major oil fields in my country are looking for a better oil recovery method to enhance oil recovery. Microbial oil recovery technology is to act on the oil reservoir through the metabolism of microorganisms (the function of cell body and microbial degradation, etc.) Crude oil and rock formations, improving the characteristics of high viscosity and difficult flow of heavy oil, sealing high permeability zones, increasing permeability of low permeability are...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C10/00G16C20/20
Inventor 胡松青徐建昌王洪兵纪贤晶黄智君孙霜青
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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