Bayesian Optimization of the Coarse-Grained Force Field for Ions and Ionic Surfactants Based on a Polarizable Water
Yi Dong1, Zhiqing Zhao1, Ming Ma1
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.
None:
Developing precise and transferable coarse-grained (CG) force fields (FFs) for ions and ionic surfactants in solution is challenging because solutions always contain ions with opposite charges, necessitating the simultaneous determination of multiple interaction parameters. In this study, we introduce an efficient workflow that combines global Bayesian optimization with local meta-multilinear interpolation parametrization and latin hypercube sampling to optimize CG FFs for NaCl, NaBr, and surfactants sodium dodecyl sulfate (SDS) and dodecyl trimethylammonium chloride/bromide (DTAC/DTAB). This approach is based on a polarizable CG water model, where van der Waals interactions are described using a piecewise Morse potential. The developed force fields accurately reproduced properties such as density, surface tension, dielectric constant, and osmotic pressure of salt solutions across a wide concentration range. They also successfully captured the micelle structures formed by SDS and DTAC/DTAB, along with the surface tensions at the solution/air interfaces. This work lays the groundwork for developing force fields for more complex and charged molecules.
More Related Videos
Related Concept Videos
03:27Ions and Ionic Charges
02:54Ions as Acids and Bases
Salts are ionic compounds composed of cations and anions, either of which may be capable of undergoing an acid or base ionization reaction with water. Aqueous salt solutions, therefore, may be acidic, basic, or neutral, depending on the relative acid-base strengths of the salt’s constituent ions. For example, dissolving the ammonium chloride in water results in its dissociation, as described by the equation:
02:54Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
03:10Ionic Radii
01:16Solubility Equilibria: Ionic Product of Water
The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le...
00:42Ionic Bonds
When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
Opposing Charges Hold Ions Together in Ionic Compounds
Ionic bonds are reversible electrostatic interactions between ions...