Designing Coulombic Contact Interactions between Polarizable Particles through Asymmetry.
- 1Thrust of Advanced Materials, and Guangzhou Municipal Key Laboratory of Materials Informatics, The Hong Kong University of Science and Technology (Guangzhou), Guangzhou511453, China.
- 2Department of Mathematics, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong SAR999077, China.
Abstract
Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when the dielectric mismatch and geometric singularities amplify polarization effects. Here, we use charged dielectric spheres as a model system and show that these polarization contributions can be canceled by jointly tuning size, charge, and dielectric asymmetries. By extending a recently developed image-charge formula to contacting dielectric spheres, at the two-body level, we derive analytical conditions under which the two-body contact interaction reduces to the bare Coulomb form. At the selected design points, accurate two-sphere calculations give root-mean-square (RMS) contact force deviations below 3% from the Coulomb target. Separately, many-body molecular dynamics simulations that retain nonadditive polarization show that under the tested assembly conditions, the structural correlations of six systems satisfying these two-body rules closely match those of their pure Coulomb references. These results establish asymmetry as a route for turning electrostatic complexity into Coulombic simplicity at contact, with implications for predictable and controlled self-assembly and material design.
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BibTeX
@article{duan2026designing,
title = {{Designing Coulombic Contact Interactions between Polarizable Particles through Asymmetry.}},
author = {Yanyu Duan and Zecheng Gan},
journal = {Journal of chemical theory and computation},
year = {2026},
month = oct,
doi = {10.1021/acs.jctc.6c00946},
url = {https://europepmc.org/article/MED/42917255},
note = {CC BY},
}
RIS
TY - JOUR
TI - Designing Coulombic Contact Interactions between Polarizable Particles through Asymmetry.
AU - Yanyu Duan
AU - Zecheng Gan
PY - 2026
DA - 2026/10/01
JO - Journal of chemical theory and computation
DO - 10.1021/acs.jctc.6c00946
UR - https://europepmc.org/article/MED/42917255
AB - Polarizable particle systems, including charged colloids, polarizable ions, biomolecular assemblies, and soft nanomaterials, can exhibit contact electrostatic interactions that depart strongly from Coulomb behavior when the dielectric mismatch and geometric singularities amplify polarization effects. Here, we use charged dielectric spheres as a model system and show that these polarization contributions can be canceled by jointly tuning size, charge, and dielectric asymmetries. By extending a recently developed image-charge formula to contacting dielectric spheres, at the two-body level, we derive analytical conditions under which the two-body contact interaction reduces to the bare Coulomb form. At the selected design points, accurate two-sphere calculations give root-mean-square (RMS) contact force deviations below 3% from the Coulomb target. Separately, many-body molecular dynamics simulations that retain nonadditive polarization show that under the tested assembly conditions, the structural correlations of six systems satisfying these two-body rules closely match those of their pure Coulomb references. These results establish asymmetry as a route for turning electrostatic complexity into Coulombic simplicity at contact, with implications for predictable and controlled self-assembly and material design.
SN - 1549-9618
SN - 1549-9626
ER -