论文标题
根据自能修饰的玻尔兹曼分布，对胶体溶剂化的静电贡献
Electrostatic contribution to colloidal solvation in terms of the self-energy modified Boltzmann distribution
论文作者
论文摘要
静电相互作用为离子流体（例如电解质和胶体分散体）中的溶剂化自由能做出了很大的贡献。对溶剂化自由能的静电贡献已归因于带电粒子的自能量。在这里，我们将基于下限不平等的变分场理论应用于一个单组电荷硬球的不均匀流体，从而验证自我能源是由总相关函数和直接相关函数之间的差异给出的。基于对液态理论的知识，本研究中指定的自我能源不仅将直接相关函数与每个带电的球体的高斯涂抹联系起来，而且还为溶剂化的自由能提供了静电贡献，这表明与模拟结果表现出良好的一致性。此外，Ornstein-cernike方程式导致一组新的Debye-Hückel方程，反映了高斯分布式电荷。
Electrostatic interactions make a large contribution to solvation free energy in ionic fluids such as electrolytes and colloidal dispersions. The electrostatic contribution to solvation free energy has been ascribed to the self-energy of a charged particle. Here we apply a variational field theory based on lower bound inequality to the inhomogeneous fluids of one-component charged hard-spheres, thereby verifying that the self-energy is given by the difference between the total correlation function and direct correlation function. Based on the knowledge of the liquid state theory, the self-energy specified in this study not only relates a direct correlation function to the Gaussian smearing of each charged sphere, but also provides the electrostatic contribution to solvation free energy that shows good agreement with simulation results. Furthermore, the Ornstein-Zernike equation leads to a new set of generalized Debye-Hückel equations reflecting the Gaussian distributed charges.
