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<p>We propose a novel coarse-grained model potential for computer simulation of amphiphiles in aqueous solvent. The model was specially designed to accommodate molecules having single or double chains belonging to various amphiphile species. The two-site potential representing amphiphile-water interaction was able to reproduce most of the experimentally observed phases of both the lipid and surfactant systems successfully. The present model, capable of dealing with non-identical molecules besides molecules having dissimilar components, opens up a sizeable scale of simulations for a wide variety of molecules of biological importance and other complex fluids as well.</p>

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Coarse-grained solvent-free model for computer simulation of self-assembled amphiphiles

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月18日

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  • Soumalya Bhowmick,
  • Jayashree Saha

摘要

We propose a novel coarse-grained model potential for computer simulation of amphiphiles in aqueous solvent. The model was specially designed to accommodate molecules having single or double chains belonging to various amphiphile species. The two-site potential representing amphiphile-water interaction was able to reproduce most of the experimentally observed phases of both the lipid and surfactant systems successfully. The present model, capable of dealing with non-identical molecules besides molecules having dissimilar components, opens up a sizeable scale of simulations for a wide variety of molecules of biological importance and other complex fluids as well.