Construction method of surfactant solution dissipative particle dynamic force field

A technology of surfactant and construction method, applied in the field of environmental pollution treatment meter, can solve problems such as blindness, and achieve the effect of improving accuracy

Active Publication Date: 2019-11-29
ENERGY RES INST OF JIANGXI ACAD OF SCI
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] Aiming at the problem of blindness in the development method of the force field related to the surfactant solution system in the prior art, the present invention provides an optimized force field development method for studying the interaction force of the surfactant solution system, so as to improve the coarse-graining force Field accuracy, promoting the development of coarse-grained force fields

Method used

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  • Construction method of surfactant solution dissipative particle dynamic force field
  • Construction method of surfactant solution dissipative particle dynamic force field
  • Construction method of surfactant solution dissipative particle dynamic force field

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Embodiment

[0036] (1) The present embodiment selects the surfactant molecule represented by sodium alkyl sulfonate, first establishes the coarse-grained model of surfactant molecule and water molecule, promptly defines coarse-grained DPD beads, as follows: water beads W( 3H 2 O) coarse-grained model such as figure 1 Shown; According to the structure of sodium alkylsulfonate, the surfactant molecule consists of n hydrophilic beads H(-OSO 3 Na) and m hydrophobic beads T (terminal CH 3 -CH 2 -CH 2 - or middle - CH 2 -CH 2 -CH 2 -) Composition (the DPD coarse-grained models of sodium hexaalkylsulfonate, sodium nonalkanesulfonate, sodium dodecylsulfonate, and sodium pentadecylsulfonate are represented as H1T2, H1T3, H1T4, H1T5, respectively) , its DPD coarse-grained structure model is as follows Figure 2 to Figure 5 shown.

[0037] (2) Calculate the interaction force parameters between the coarse-grained beads in the coarse-grained model of step (1), obtain the corresponding interac...

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Abstract

The invention belongs to the field of environmental pollution treatment meters, and particularly relates to a construction method for simulating a surfactant solution dissipated particle dynamic forcefield by using a computer. The method comprises the following steps: 1) establishing a coarse graining model of a surfactant and water molecules; 2) calculating interaction force parameters among thecoarse grained beads by utilizing a dissipative particle dynamics (DPD) theory; 3) establishing a coarse grained structure model of a solution system composed of a surfactant and water through Materials Studio software; (4) carrying out dissipative particle dynamics simulation on the parameters and models obtained in the step (2) and the step (3) by using a DPD module in Materials Studio softwareto obtain corresponding microstructure property parameters of the surfactant solution; and 5) adjusting interaction parameters among the coarse-grained beads, and optimizing according to experimentaldata of the microstructure property of the surfactant solution to obtain a DPD force field which can match an experimental result. According to the construction method disclosed by the invention, theprecision of the coarse graining force field is improved, the development of the coarse graining force field is promoted, and the construction method is of great guiding significance for researchingthe physical and chemical properties of the surfactant in a solution and at an interface.

Description

technical field [0001] The invention belongs to the field of environmental pollution treatment instruments, and in particular relates to a construction method for simulating the kinetic force field of surfactant solution dissipation particles by using a computer. Background technique [0002] Surfactant is a molecule with hydrophilic and lipophilic groups. It has a series of physical and chemical properties such as wetting or anti-adhesion, emulsification, air bubbles or defoaming, solubilization, dispersion, washing, anticorrosion, and antistatic. It is widely used in in daily life and industrial production. However, in the process of use, a large amount of wastewater and waste residues containing surfactants are inevitably discharged into water bodies, soils and other environments, causing serious harm to the human body and the environmental ecosystem, and the ensuing environmental pollution problems are also becoming more and more serious. It's getting serious. Therefor...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G06F17/50
CPCG16C10/00
Inventor 桂双林麦兆环熊继海吴九九付嘉琦闫冰易其臻张苗辉
Owner ENERGY RES INST OF JIANGXI ACAD OF SCI
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