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    孙立望, 李洪, 汪鹏君, 高和蓓, 罗孟波

    Recognition of adsorption phase transition of polymer on surface by neural network

    Sun Li-Wang, Li Hong, Wang Peng-Jun, Gao He-Bei, Luo Meng-Bo
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    • 采用深度神经网络和Monte Carlo (MC)模拟方法研究了线性高分子链在均质表面以及条纹表面的临界吸附现象. 通过MC模拟退火算法构建高分子链的构象样本集, 采用状态标记法和温度标记法对模拟产生的样本集进行标记并采用神经网络对标记后的样本进行训练, 发现神经网络可以很好地识别高分子链在均质表面的脱附态和吸附态以及在条纹表面的脱附、多条纹吸附和单条纹吸附的三个不同状态, 且发现神经网络对这两种样本标记法得到一致的临界吸附温度. 通过对训练集大小与神经网络的识别率之间的关系进行研究, 发现神经网络可以在每个温度抽取较少的训练样本集上学习得到较高的高分子链构象状态的识别率. 神经网络结合传统MC方法可以为高分子模拟计算研究提供一种新的方法.
      Traditional Monte Carlo simulation requires a large number of samples to be employed for calculating various physical parameters, which needs much time and computer resources due to inefficient statistical cases rather than mining data features for each example. Here, we introduce a technique for digging information characteristics to study the phase transition of polymer generated by Monte Carlo method. Convolutional neural network (CNN) and fully connected neural network (FCN) are performed to study the critical adsorption phase transition of polymer adsorbed on the homogeneous cover and stripe surface. The data set (conformations of the polymer) is generated by the Monte Carlo method, the annealing algorithm (including 48 temperatures ranging from T= 8.0 to T= 0.05) and the Metropolis sampling method, which is marked by the state labeling method and the temperature labeling method and used for training and testing of the CNN and the FCN. The CNN and the FCN network can not only recognize the desorption state and adsorption state of the polymer on the homogeneous surface (the critical phase transition temperature T C= 1.5, which is close to the critical phase transition temperature T C= 1.625 of the infinite chain length of polymer adsorbed on the homogeneous surface regardless of the size effect), but also recognize the desorption state, the single-stripe adsorption state and the multi-stripe adsorption state of polymer on the stripe surface(the critical phase transition temperature T 1= 0.55 and T 2= 1.1, which are consistent respectively with T 1= 0.58 and T 2= 1.05 of polymer adsorbed on the stripe-patterned surface derived from existing research results). We obtain almost the same critical adsorption temperature by two different labeling methods. Through the study of the relationship between the size of the training set and the recognition rate of the neural network, it is found that the deep neural network can well recognize the conformational state of polymer on homogeneous surface and stripe surface of a small set of training samples (when the number of samples at each temperature is greater than 24, the recognition rate of the polymer is larger than 95.5%). Therefore, the deep neural network provides a new calculation method for polymer simulation research with the Monte Carlo method.
          通信作者:汪鹏君,wangpengjun@wzu.edu.cn; 高和蓓,bogolyx@126.com;
        • 基金项目:国家自然科学基金(批准号: 11775161, 61874078)、浙江省自然科学基金(批准号: LY17A040007)和浙江省教育厅(批准号: Y201738867)资助的课题.
          Corresponding author:Wang Peng-Jun,wangpengjun@wzu.edu.cn; Gao He-Bei,bogolyx@126.com;
        • Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 11775161, 61874078), the Natural Science Foundation of Zhejiang Province, China (Grant No. LY17A040007), and the Research Foundation of Education Bureau of Zhejiang Province, China (Grant No. Y201738867).
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      • 文章访问数:7644
      • PDF下载量:66
      • 被引次数:0
      出版历程
      • 收稿日期:2018-04-29
      • 修回日期:2018-07-25
      • 上网日期:2019-10-01
      • 刊出日期:2019-10-20

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