Influence of Charge Lipid Head Group Structures on Electric Double Layer Properties
| العنوان: | Influence of Charge Lipid Head Group Structures on Electric Double Layer Properties |
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| المؤلفون: | Klemen Bohinc, Mario Špadina, Jurij Reščič, Naofumi Shimokawa, Simone Spada |
| المصدر: | Journal of Chemical Theory and Computation |
| بيانات النشر: | American Chemical Society, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Condensed Matter::Soft Condensed Matter, Physical and Theoretical Chemistry, Article, Computer Science Applications |
| الوصف: | In this study we derived a model for a multicomponent lipid monolayer in contact with an aqueous solution by means of a generalized classical density functional theory and Monte Carlo simulations. Some of the important biological lipid systems were studied as monolayers composed of head groups with different shapes and charge distributions. Starting from the free energy of the system, which includes the electrostatic interactions, additional internal degrees of freedom are included as positional and orientational entropic contributions to the free energy functional. The calculus of variation was used to derive Euler-Lagrange equations, which were solved numerically by the finite element method. The theory and Monte Carlo simulations predict that there are mainly two distinct regions of the electric double layer: (1) the interfacial region, with thickness less than or equal to the length of the fully stretched conformation of the lipid head group, and (2) the outside region, which follows the usual screening of the interface. In the interfacial region, the electric double layer is strongly perturbed, and electrostatic profiles and ion distributions have functionality distinct to classical mean-field theories. Based purely on Coulomb interactions, the theory suggests that the dominant effect on the lipid head group conformation is from the charge density of the interface and the structured lipid mole fraction in the monolayer, rather than the salt concentration in the system. |
| اللغة: | English |
| تدمد: | 1549-9626 1549-9618 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6db2952587a11cc8863ac8e8241e862 http://europepmc.org/articles/PMC8757465 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....e6db2952587a11cc8863ac8e8241e862 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15499626 15499618 |
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