论文标题

蒸发一个成分后,对相结合的相形成和生长的定量分析

Quantitative analysis of phase formation and growth in ternary mixtures upon evaporation of one component

论文作者

Muntean, S. A., Kronberg, V. C. E., Colangeli, M., Muntean, A., van Stam, J., Moons, E., Cirillo, E. N. M.

论文摘要

我们对一个成分蒸发后三元混合物中相分离的蒙特卡洛模拟结果进行定量分析。具体而言,我们计算平均域大小,并将其绘制为模拟时间的函数,以计算获得的幂律的指数。对于三种不同的模型,我们通过两种不同的方法比较和讨论结果:2D二进制模型(ISING模型),有和不带有蒸发的2D三元状态模型。对于三元态模型,我们进一步研究了域生长对浓度,温度和初始组成的依赖性。我们为ISING模型重现了预期的1/3指数,而对于不蒸发的三元状态模型,对于具有蒸发的模型,我们获得了指数的较低值。事实证明,在这种类型的系统中可以形成的相位分离模式很复杂。所获得的定量结果为在有机太阳能电池的背景下发生的大小对形态的效果效应的计算理论估计提供了宝贵的见解。

We perform a quantitative analysis of Monte Carlo simulations results of phase separation in ternary blends upon evaporation of one component. Specifically, we calculate the average domain size and plot it as a function of simulation time to compute the exponent of the obtained power-law. We compare and discuss results obtained by two different methods, for three different models: 2D binary-state model (Ising model), 2D ternary-state model with and without evaporation. For the ternary-state models, we study additionally the dependence of the domain growth on concentration, temperature and initial composition. We reproduce the expected 1/3 exponent for the Ising model, while for the ternary-state model without evaporation and for the one with evaporation we obtain lower values of the exponent. It turns out that phase separation patterns that can form in this type of systems are complex. The obtained quantitative results give valuable insights towards devising computable theoretical estimations of size effects on morphologies as they occur in the context of organic solar cells.

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