模拟研究电荷的大小和温度对带电胶体纳米粒子稳定性的影响

利用蒙特卡罗方法和原始模型对正则系综中的带电胶体悬浮液进行分子模拟研究. 同时利用众所周知的DLVO理论研究颗粒之间的有效相互作用. 另外研究了温度、微离子价态和胶体粒子对溶液相稳定性的影响. 结果表明，在较高的温度下悬浮液更稳定. 另一方面，低价态的微离子更有利于形成稳定的悬浮液. 对于高电荷的微离子，平均每个集合体中的聚集体的数量和颗粒数更高，较大的胶体粒子稳定性差. 理论结果与表面曲率影响的理论公式有很好的一致性.

Effect of Charge, Size and Temperature on Stability of Charged Colloidal Nano Particles

Molecular simulation of charged colloidal suspension is performed in NVT canonical ensemble using Monte Carlo method and primitive model. The well-known Derjaguin-Landau-Verwey-Overbeek theory is applied to account for effective interactions between particles. Effect of temperature, valance of micro-ions and the size of colloidal particles on the phase stability of the solution is investigated. The results indicate that the suspension is more stable at higher temperatures. On the other hand, for a more stable suspension to exist, lower micro-ion valance is favorable. For micro-ions of higher charge the number of aggregates and the number of particle in each of aggregate on average is higher. However for the best of our results larger colloidal particle are less stable. Comparing the results with theoretical formula considering the influence of surface curvature shows qualitative consistency.