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首页> 外文会议>International Conference on Surface and Colloid Science; 200309; Brazil >Monte Carlo simulation of the self-assembly process of nonionic surfactants (type H_XT_Y considering second-neighbor interaction between surfactant molecules
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Monte Carlo simulation of the self-assembly process of nonionic surfactants (type H_XT_Y considering second-neighbor interaction between surfactant molecules

机译：考虑表面活性剂分子之间的第二邻域相互作用的非离子表面活性剂（H_XT_Y型）自组装过程的蒙特卡洛模拟

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摘要

Monte Carlo simulation for the self-assembly process of nonionic surfactant type H_XT_Y in water on a two-dimensional lattice, considering second-neighbor interactions, was carried out. The model surfactant molecules selected for the simulation were H_1T_3, H_1T_4, H_2T_4, H_2T_5, H_3T_4, H_3T_6 and H_4T_7, and their aggregation behavior was evaluated between 0.4 and 3 vol% at a reduced temperature between 1 and 3. By setting second-neighbor interactions between surfactant tails at values lower than 20% of the interaction energy magnitude (ε) and a reduced temperature of t = 1, no surfactant aggregation was observed. At a value of 20% of ε, micelles were formed with aggregation numbers between 2 and 27. Higher values for the second-neigh- bor interactions induced a micella-tion process where dimers were the main species. The values of the critical micelle concentration obtained in the simulation were dependent on the head and tail length of the surfactant molecule following the tendencies reported in the literature. Increasing the reduced temperature to over 1.25 induced the destruction of the surfactant aggregates, suggesting that the present model is highly sensitive to such changes. The simulation also permitted calculation of Gibbs free energies for the micellation process from the micelle size distribution function.
机译：考虑了第二邻域的相互作用，对二维网格上水中非离子型表面活性剂H_XT_Y的自组装过程进行了蒙特卡洛模拟。选择用于模拟的模型表面活性剂分子为H_1T_3，H_1T_4，H_2T_4，H_2T_5，H_3T_4，H_3T_6和H_4T_7，并且在1至3的降低温度下，其聚集行为在0.4至3 vol％之间进行评估。在表面活性剂尾部之间的值低于相互作用能级（ε）的20％，并且温度降低了t = 1时，未观察到表面活性剂聚集。当ε值为20％时，形成的胶束的聚集数在2到27之间。第二邻域相互作用的较高值引起胶束化过程，其中二聚体是主要物质。在模拟中获得的临界胶束浓度值取决于表面活性剂分子的头和尾长度，其遵循文献报道的趋势。将降低的温度提高到1.25以上会引起表面活性剂聚集体的破坏，这表明本模型对这种变化高度敏感。该模拟还允许从胶束尺寸分布函数计算胶束化过程的吉布斯自由能。

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