Development of accurate coarse-grained force fields for weakly polar groups by an indirect parameterization strategy
Junjie Song1, Mingwei Wan, Ying Yang
1Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, 19 Xin-Jie-Kou-Wai Street, Beijing 100875, China. lhgao@bnu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|March 15, 2021
Summary
This study introduces a new method for coarse-grained (CG) force fields (FFs) to accurately simulate polar molecules, overcoming the freezing problem. The developed CG force fields show high accuracy for various properties of polar molecules and their derivatives.
Area of Science:
- Computational chemistry
- Materials science
- Chemical physics
Background:
- Coarse-grained (CG) molecular dynamics simulations are crucial for mesoscopic behavior but struggle with accurate force fields (FFs) for polar molecules.
- A key challenge is the freezing problem encountered at room temperature, limiting the applicability of existing CG FFFs.
- Developing precise CG FFs for polar systems is essential for bridging the gap between experimental and all-atom simulation scales.
Purpose of the Study:
- To develop an indirect parametrization strategy for weakly polar groups to circumvent the freezing problem in CG simulations.
- To create accurate and transferable CG force fields for polar molecules and their derivatives.
- To improve the prediction of morphological structures and mesoscopic behavior using CG molecular dynamics.
Main Methods:
- An indirect parametrization strategy was employed, mapping polar groups to CG beads connected to alkyl beads.
- Four-parameter nonbonded Morse potentials and harmonic bonded potentials were utilized for CG bead interactions.
- A meta-multilinear interpolation algorithm was used for rigorous optimization of force parameters.
Main Results:
- The developed CG force fields achieved high accuracy ( < 5% deviation from experiment) for density, heat of vaporization, surface tension, and solvation free energy of twelve polar molecule homologs.
- The FF demonstrated satisfactory transferability, accurately predicting properties like density and heat of vaporization for fatty acid methyl esters.
- The indirect parametrization strategy successfully avoided the freezing problem for the studied polar groups.
Conclusions:
- The indirect parametrization strategy offers a robust solution for developing accurate CG force fields for polar molecules, addressing the freezing issue.
- The developed force fields show excellent accuracy and transferability, enabling reliable mesoscopic simulations of complex systems.
- This work advances the capability of CG molecular dynamics for predicting the behavior of polar organic molecules and materials.
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