论文标题
带电的生物纳米壳和衣壳中的渗透应力和孔成核
Osmotic stress and pore nucleation in charged biological nanoshells and capsids
论文作者
论文摘要
提出了模型系统，以研究与给定浓度的添加分离的电解质接触的生物球形样纳米壳的化学平衡和机械稳定性。在准确的密度功能理论（DFT）的框架中研究了跨渗透壳的离子化学平衡，该框架结合了传统均值场（{\ ite。g。}，Poisson-Boltzmann）限制的静电和硬核相关性。该理论的准确性通过与蒙特卡洛（MC）模拟直接比较来测试。 A simple analytical expression is then deduced which clearly highlights the entropic, electrostatic, and self-energy contributions to the osmotic stress over the shell in terms of the calculated ionic profiles.通过调用连续的平均场弹性方法来说明渗透伸展时的壳表面应力，研究了壳的机械平衡性能在多种离子强度和表面电荷下。该模型进一步耦合到结构上与经典成核理论（CNT）相似的连续机械方法，以解决壳对孔成核的机械稳定性问题。 This allows us to construct a phase diagram which delimits the mechanical stability of capsids for different ionic strengths and shell surface charges.
A model system is proposed to investigate the chemical equilibrium and mechanical stability of biological spherical-like nanoshells in contact with an aqueous solution with added dissociated electrolyte of a given concentration. The ionic chemical equilibrium across the permeable shell is investigated in the framework of an accurate Density Functional Theory (DFT) that incorporates electrostatic and hardcore correlations beyond the traditional mean-field ({\it e. g.}, Poisson-Boltzmann) limit. The accuracy of the theory is tested by a direct comparison with Monte Carlo (MC) simulations. A simple analytical expression is then deduced which clearly highlights the entropic, electrostatic, and self-energy contributions to the osmotic stress over the shell in terms of the calculated ionic profiles. By invoking a continuum mean-field elastic approach to account for the shell surface stress upon osmotic stretching, the mechanical equilibrium properties of the shell under a wide variety of ionic strengths and surface charges are investigated. The model is further coupled to a continuum mechanical approach similar in structure to a Classical Nucleation Theory (CNT) to address the question of mechanical stability of the shells against a pore nucleation. This allows us to construct a phase diagram which delimits the mechanical stability of capsids for different ionic strengths and shell surface charges.
