| 铁基换热面CaCO3析晶污垢结合力分子动力学模拟 |
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| 引用本文： | 陈帅帅,程延海,徐金龙,彭玉兴,韩东太.铁基换热面CaCO3析晶污垢结合力分子动力学模拟[J].河北科技大学学报,2014,35(3):286-290. |
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| 作者姓名： | 陈帅帅 程延海 徐金龙 彭玉兴 韩东太 |
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| 作者单位： | [1]中国矿业大学机电工程学院,江苏徐州221116 [2]湛江出入境检验检疫局技术中心,广东湛江524022 |
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| 基金项目： | 国家自然科学基金（51006117）;中国博士后特别资助项目（2012T50497） |
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| 摘 要： | 为了研究腐蚀产物Fe2O3在污垢与换热表面相互作用时的作用机理,采用分子动力学(MD)方法模拟了Fe和Fe2O3吸附方解石(1-10)晶面的体系,并且对2个体系进行吸附过程的平衡处理,通过计算2个体系吸附后的各种能量推导出吸附结构中结合能的大小,将Fe和Fe2O3吸附方解石(1-10)的2个体系的结合能进行了比较。计算结果表明:Fe2O3吸附方解石(1-10)晶面的结合能要比Fe吸附方解石(1-10)晶面的结合能高,同时,径向分布函数的计算也进一步证明了该结果。该理论计算得出,Fe的腐蚀产物Fe2O3吸附的污垢比Fe吸附的污垢更难以清理。
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| 关 键 词： | 方解石 腐蚀产物 Fe2O3 分子动力学模拟 吸附 结合能 |
| 收稿时间： | 2013/10/25 0:00:00 |
| 修稿时间： | 2013/11/23 0:00:00 |
Molecular dynamics simulation of CaCO3 crystallization fouling adhered on iron-based material surface |
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| CHEN Shuaishuai,CHENG Yanhai,XU Jinlong,PENG Yuxing and HAN Dongtai.Molecular dynamics simulation of CaCO3 crystallization fouling adhered on iron-based material surface[J].Journal of Hebei University of Science and Technology,2014,35(3):286-290. |
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| Authors: | CHEN Shuaishuai CHENG Yanhai XU Jinlong PENG Yuxing and HAN Dongtai |
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| Institution: | 1. School of Mechatronic Engineering, China University of Mining and Technology, Xuzhou Jiangsu 221116, China; 2. Science and Technology Center, Zhanjiang Entry-Exit Inspection and Quarantine Bureau, Zhanjiang Guangdong 524022, China) |
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| Abstract: | In order to study the formation mechanism of fouling with the action of Fe2O3 corrosion product, the absorption sys tem of Fe and Fe2O3 on calcite （1-10） crystal face was simulated and treated to be balanced in terms of molecular dynamics method. The adhesion energy of two absorption systems was deduced and compared by calculating all energy of the two absorption systems. The results show that the adhesion energy of Fe on calcite （1-10） crystal face is higher than that of Fe2O3 on calcite （1-10） crystal face. Meanwhile, the results are further proved by the calculation of radial distribution function. The theoretical calculation indicates it is hard to clean up the crystallization fouling adhered on Fe surface than that on Fe2O3 surface. |
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| Keywords: | calcite corrosion product Fe2O3 molecular dynamics simulation adsorption adhesion energy |
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