Three-dimensional model for chemoresponsive polymer gels undergoing the Belousov-Zhabotinsky reaction
Three-dimensional model for chemoresponsive polymer gels undergoing the Belousov-Zhabotinsky reaction
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DOI：
10.1103/physreve.78.041406
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发表时间：
2008-10-01
影响因子：
2.4
通讯作者：
Balazs, Anna C.
中科院分区：
文献类型：
--
作者：
Kuksenok, Olga;Yashin, Victor V.;Balazs, Anna C.
我们开发了一个计算模型来捕捉化学反应聚合物凝胶经历Belousov-Zhabotinsky反应的复杂的三维行为。该模型结合了有限差分和有限元技术的分量，是我们两人最近开发的二维凝胶晶格弹簧模型的扩展[V]。V. Yashin和A. C. Balazs， J. Chem。物理学报，26(4):644 - 644。利用这个模型，我们进行了化学反应性BZ凝胶动力学行为的第一个三维（3D）计算研究。对于足够大的样本量和有限范围的反应参数，我们观察到与化学振荡耦合的样品的大小和形状的规则和非规则振荡。此外，我们确定了这些反应参数在不同类型的观察行为之间的过渡点的临界值。我们还表明，化学反应凝胶的动力学很大程度上取决于样品表面的边界条件。这种三维计算模型可以为设计基于凝胶的响应系统提供有效的工具。
We develop a computational model to capture the complex, three-dimensional behavior of chemoresponsive polymer gels undergoing the Belousov-Zhabotinsky reaction. The model combines components of the finite difference and finite element techniques and is an extension of the two-dimensional gel lattice spring model recently developed by two of us [V. V. Yashin and A. C. Balazs, J. Chem. Phys. 126, 124707 (2007)]. Using this model, we undertake the first three-dimensional (3D) computational studies of the dynamical behavior of chemoresponsive BZ gels. For sufficiently large sample sizes and a finite range of reaction parameters, we observe regular and nonregular oscillations in both the size and shape of the sample that are coupled to the chemical oscillations. Additionally, we determine the critical values of these reaction parameters at the transition points between the different types of observed behavior. We also show that the dynamics of the chemoresponsive gels drastically depends on the boundary conditions at the surface of the sample. This 3D computational model could provide an effective tool for designing gel-based, responsive systems.