聚乙烯单链量子热输运的同位素效应
发布时间：2019-01-01 07:37
【摘要】：高分子导热材料的有效调控受到了日益广泛的关注.应用密度泛函理论(DFT)、中央插入延展(central insertion scheme,CIS)方法及非平衡格林函数(NEGF)理论,对包含432个原子、长18.533 nm的聚乙烯单链量子热输运的同位素效应进行了研究.计算结果表明,室温下长100 nm的纯12C聚乙烯单链的热导率理论上限高达314.1 W·m~(-1)·K~(-1);对于~(12)C聚乙烯单链,其他条件一定时,~(14)C掺杂引起的热导同位素效应比~(13)C更为显著;室温下纯~(12)C聚乙烯单链中~(14)C掺杂原子百分数为50%时同位素效应最显著,此时平均热导比未掺杂时下降了51%.这对探索聚乙烯材料热输运的同位素影响机理具有十分积极的意义.
[Abstract]:The effective control of polymer thermal conductive materials has been paid more and more attention. Using density functional theory (DFT),) method of central insertion and extension (central insertion scheme,CIS) and nonequilibrium Green's function (NEGF) theory, the isotopic effects of single strand quantum thermal transport of polyethylene (18.533 nm) containing 432 atoms are studied. The calculated results show that the theoretical upper limit of thermal conductivity of pure 12C polyethylene with a length of 100 nm at room temperature is up to 314.1 W ~ (-1) K ~ (-1). For ~ (12) C polyethylene single chain, the thermal conductivity isotope effect induced by ~ (14) C doping is more significant than ~ (13) C when other conditions are fixed. At room temperature, the isotopic effect of ~ (14) C doped atoms in pure ~ (12) C polyethylene is the most significant when the percentage of ~ (14) C doped atoms is 50, and the average thermal conductivity decreases by 51 ~ (1) when the average thermal conductivity of pure ~ (12) C polyethylene is less than that without doping. It is of great significance to explore the influence mechanism of heat transport isotopes of polyethylene materials.
【作者单位】： 贵州大学大数据与信息工程学院;贵州师范学院物理与电子科学学院应用物理研究所;贵州财经大学贵州省经济系统仿真重点实验室;贵州师范学院贵州省纳米材料模拟与计算重点实验室;
【基金】：国家自然科学基金(批准号:11264005) 贵州省科学技术基金(批准号:黔科合J字[2012]2292号) 贵州省教育厅自然科学研究项目(批准号:黔教合KY字[2014]307,黔教科2008057,2007036)资助的课题~~
【分类号】：O632.12
本文编号：2397208
[Abstract]:The effective control of polymer thermal conductive materials has been paid more and more attention. Using density functional theory (DFT),) method of central insertion and extension (central insertion scheme,CIS) and nonequilibrium Green's function (NEGF) theory, the isotopic effects of single strand quantum thermal transport of polyethylene (18.533 nm) containing 432 atoms are studied. The calculated results show that the theoretical upper limit of thermal conductivity of pure 12C polyethylene with a length of 100 nm at room temperature is up to 314.1 W ~ (-1) K ~ (-1). For ~ (12) C polyethylene single chain, the thermal conductivity isotope effect induced by ~ (14) C doping is more significant than ~ (13) C when other conditions are fixed. At room temperature, the isotopic effect of ~ (14) C doped atoms in pure ~ (12) C polyethylene is the most significant when the percentage of ~ (14) C doped atoms is 50, and the average thermal conductivity decreases by 51 ~ (1) when the average thermal conductivity of pure ~ (12) C polyethylene is less than that without doping. It is of great significance to explore the influence mechanism of heat transport isotopes of polyethylene materials.
【作者单位】： 贵州大学大数据与信息工程学院;贵州师范学院物理与电子科学学院应用物理研究所;贵州财经大学贵州省经济系统仿真重点实验室;贵州师范学院贵州省纳米材料模拟与计算重点实验室;
【基金】：国家自然科学基金(批准号:11264005) 贵州省科学技术基金(批准号:黔科合J字[2012]2292号) 贵州省教育厅自然科学研究项目(批准号:黔教合KY字[2014]307,黔教科2008057,2007036)资助的课题~~
【分类号】：O632.12
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