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Research Article
Xiang-feng Jia
School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan, 250100 China
Corresponding Author
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Through analyzing the deficiency of the current coarse-grained (CG) model, a new CG model for the ionic surfactant was proposed based on the Martini force field and iterative Boltzmann inversion method. In this model, the electrostatic interaction can be tackled by using a self-defined piecewise function to avoid the disadvantage of using coarse-grained solvents, and the VDW interaction parameters were derived by iterative methods. Using the improved model, the radial distribution function of NaCl and SDS solution in all-atom OPLS can be completely reproduced. The successful setup of the new coarse-grained model provides a good example of the construction of a high-precision coarse-grained force field.
Keywords
Catanionic surfactant, Molecular dynamical simulation, Vesicle, Self-assembly, Coarse grained method
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This is a preprint. It has not completed peer review.
Research Article
Xiang-feng Jia
School of Municipal and Environmental Engineering, Shandong Jianzhu University, Jinan, 250100 China
Corresponding Author
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
History
CURRENT STATUS: Posted
Version 1
Posted 04 Jan, 2021
No community comments so far
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
Subject Areas
Environmental Engineering
License:
This work is licensed under a CC BY 4.0 License. Read Full License
Through analyzing the deficiency of the current coarse-grained (CG) model, a new CG model for the ionic surfactant was proposed based on the Martini force field and iterative Boltzmann inversion method. In this model, the electrostatic interaction can be tackled by using a self-defined piecewise function to avoid the disadvantage of using coarse-grained solvents, and the VDW interaction parameters were derived by iterative methods. Using the improved model, the radial distribution function of NaCl and SDS solution in all-atom OPLS can be completely reproduced. The successful setup of the new coarse-grained model provides a good example of the construction of a high-precision coarse-grained force field.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
This preprint is available for download as a PDF.
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