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中国物理学会期刊

基于微观扩散系数传递的电脱湿跨尺度仿真及界面行为预测

Cross-scale simulation of electro-dewetting and interfacial behavior prediction based on microscopic diffusion coefficient transfer

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  • 电脱湿过程与离子表面活性剂的界面行为紧密关联,分子动力学难以模拟宏观演化过程,而电流体力学模型微观精度有限,为此提出一种跨尺度联合仿真方法。首先,结合第一性原理计算与深度学习方法,构建大分子表面活性剂的机器学习势函数,解决其缺乏经验力场的问题,实现高精度分子动力学模拟。其次,基于模拟数据提取的均方位移曲线,通过斯托克斯-爱因斯坦方法计算微观扩散系数,可更有效地反映电场作用下活性剂的运动特性。最后,将该系数替代电流体力学模型中的传统经验参数,获得更准确的液气界面轮廓变化,并通过实验验证了该方法的有效性。与传统模型相比,得到的液滴动态行为在三相接触线附近的误差更小,与观察结果更加吻合,电脱湿及再润湿阶段接触角的准确度分别提升约4.59%和3.59%,两阶段接触角角差的准确度提升约26.67%。

     

    The physical essence of the electro-dewetting phenomenon lies in the interfacial migration of ionic surfactants driven by an external electric field, a complex process that poses a significant challenge to theoretical modeling. Traditional molecular dynamics (MD) struggles to reach the macroscopic spatiotemporal scales of droplet evolution, whereas macroscopic electrohydrodynamic (EHD) models typically rely on empirical parameters, lacking atomistic physical accuracy. To overcome this limitation, a cross-scale co-simulation method is proposed. First, to address the lack of dedicated empirical force fields for complex large-molecule surfactants, a highly accurate machine learning potential is constructed by combining first-principles calculations with a deep learning workflow. Based on this potential, high-precision MD simulations are performed on the bulk solution under a uniform electric field. Simultaneously, the mean square displacement of the surfactant molecules is extracted, and a drift-diffusion model is introduced to obtain a more accurate microscopic diffusion coefficient of the surfactant. Subsequently, this coefficient is incorporated into the macroscopic EHD model to substitute traditional empirical assumptions, thereby solving the coupled governing equations of liquid film thickness and surfactant concentration. Finally, the proposed cross-scale model is comprehensively validated through droplet manipulation experiments. Numerical results demonstrate that, compared to conventional EHD models, the cross-scale method exhibits lower errors and higher morphological agreement when capturing the dynamic behaviors near the three-phase contact line. Quantitative analysis indicates that the prediction accuracies of the macroscopic contact angles during the electro-dewetting and re-wetting stages are improved by approximately 4.59% and 3.59%, respectively, and the accuracy of the contact angle difference between the two stages is enhanced by 26.67%.

     

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