Replica exchange dissipative particle dynamics method on threadlike micellar aqueous solutions
Replica exchange dissipative particle dynamics method on threadlike micellar aqueous solutions
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DOI：
10.1088/1361-648x/ab579c
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发表时间：
2019-11
期刊：
影响因子：
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通讯作者：
Yusei Kobayashi;K. Nomura;T. Kaneko;N. Arai
中科院分区：
文献类型：
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作者：
Yusei Kobayashi;K. Nomura;T. Kaneko;N. Arai
表面活性剂分子的自组装可以自发地形成各种胶束形态，如球形胶束、线状胶束和囊泡，因此预测和控制自组装对于实现材料化学和工程领域的一个有用的过程至关重要。由于耗散粒子动力学（DPD）方法比典型的分子动力学模拟（MD）具有更大的长度和时间尺度，因此可以应用于粗粒度分子模拟中对各种自组装软物质系统进行模拟。应该注意的是，由于具有粗粒度表示的大型复杂系统，不能保证在低温下对系统进行彻底采样。在本文中，我们证明了复制交换法（REM）对于能量势垒相对较低的DPD是非常有效的。我们对线状胶束水溶液的DPD （REDPD）进行了复制交换模拟，并比较了势能和平均聚集数的值。因此，只有通过REDPD才能获得正确的数值和低温范围内的自组装结构。
The self-assembly of surfactant molecules can spontaneously result in a variety of micelle morphologies, such as spherical micelles, threadlike micelles, and vesicles, and it is therefore crucial to predict and control the self-assembly to achieve a helpful process in the fields of materials chemistry and engineering. A dissipative particle dynamics (DPD) method used in a coarse-grained molecular simulation is applied to simulate various self-assembling soft matter systems because it can handle greater length and time scales than a typical molecular dynamics simulation (MD). It should be noted that the thorough sampling of a system is not assured at low temperatures because of large complex systems with coarse-grained representations. In this article, we demonstrate that the replica exchange method (REM) is very effective for even a DPD in which the energy barrier is comparatively lower than that of a MD. A replica exchange on DPD (REDPD) simulation for threadlike micellar aqueous solutions was conducted, and the values of the potential energy and the mean aggregation number were compared. As a result, the correct values and a self-assembled structure within a low-temperature range can only be obtained through the REDPD.