镍热导率的分子动力学模拟

doi:10.3969/j.issn.0438-1157.2014.z2.005

化工学报 ›› 2014, Vol. 65 ›› Issue (z2): 33-37.DOI: 10.3969/j.issn.0438-1157.2014.z2.005

镍热导率的分子动力学模拟

辛公明¹, 祁金胜², 李鑫¹, 王怡飞¹, 季万祥¹, 程林¹

1. 山东大学热科学与工程研究中心, 山东济南 250061;
2. 山东电力工程咨询院有限公司, 山东济南 250013

收稿日期:2014-08-25 修回日期:2014-09-05 出版日期:2014-12-30 发布日期:2014-12-30
通讯作者: 程林
基金资助:
国家自然科学基金项目(51106089);国家重点基础研究发展计划项目(2013CB228305)。

Molecular dynamics simulation of Ni thermal conductivity

XIN Gongming¹, QI Jinsheng², LI Xin¹, WANG Yifei¹, JI Wanxiang¹, CHENG Lin¹

1. Institute of Thermal Science and Technology, Shandong University, Jinan 250061, Shandong, China;
2. Shandong Electric Power Engineering Consulting Institute Corp., Ltd., Jinan 250013, Shandong, China

Received:2014-08-25 Revised:2014-09-05 Online:2014-12-30 Published:2014-12-30
Supported by:
supported by the National Natural Science Foundation of China(51106089) and the National Basic Research Program of China(2013CB228305).

摘要/Abstract

摘要：

热导率的求解及优化具有重要的研究价值和实际意义,分子动力学是计算体系热力学量和其他宏观性质的一种有效方法。采用一种基于均匀内热源的非平衡分子动力学(NEMD)方法,分别选取Lennard-Jones势能模型和EAM势能模型,对镍的热导率进行模拟,对比二者结果发现考虑了电子影响的EAM势能模型比L-J模型更接近获得与实际值吻合良好的结果。继续选取EAM模型对铜以及镍铜复合材料的热导率进行模拟分析,进一步验证了EAM势能模型对金属铜热导率的模拟可行性,同时模拟分析了不同配比的镍铜复合材料的热导率,为获得最低有效热导率值及其配比进行了初步模拟分析并提供了理论支撑。

关键词: 分子模拟, 模型, 热物性, 镍, 铜, 热导率

Abstract:

The investigations of thermal conductivity of materials are important to understand their characteristics and their influences. In simulation-based studies, many researchers used molecular dynamics (MD) simulation to analyze the thermodynamic properties. In this paper, non-equilibrium molecular dynamics (NEMD) simulations based on uniform internal heat source are performed to determine the thermal conductivity of nickel material by using Lenard-Jones potential model and EAM potential model. Simulation results based on different potential models are achieved and analyzed. Based on this, the thermal conductivity of copper and nickel-copper solid solution were simulated. The EAM potential model was further validated by achieving reasonable results for copper. And the optimized Ni-Cu ratio for lower thermal conductivity of solid solution were modeled based on the EAM model.

Key words: molecular simulation, model, thermodynamic properties, nickel, copper, thermal conductivity

中图分类号:

TK124
O551.3

辛公明, 祁金胜, 李鑫, 王怡飞, 季万祥, 程林. 镍热导率的分子动力学模拟[J]. 化工学报, 2014, 65(z2): 33-37.

XIN Gongming, QI Jinsheng, LI Xin, WANG Yifei, JI Wanxiang, CHENG Lin. Molecular dynamics simulation of Ni thermal conductivity[J]. CIESC Journal, 2014, 65(z2): 33-37.

参考文献 15

[1]	Wan Lihua(万丽华), Liang Deqing(梁德青), Wu Nengyou(吴能友), Guan Jin'an(关进安). Molecular dynamics simulation on influence of guest molecule number on methane hydrate thermal performance[J]. CIESC Journal(化工学报), 2012, 63(2): 382-386
[2]	Wan Lihua(万丽华), Liang Deqing(梁德青), Guan Jin'an(关进安). Characteristic of thermal conduction in hydrocarbon hydrates using molecular dynamics method[J]. CIESC Journal(化工学报), 2014, 65(3): 792-796
[3]	Hou Quanwen(侯泉文), Cao Bingyang(曹炳阳), Guo Zengyuan (过增元). Molecular dynamics study on thermal conductivity of carbon nanotubes[J]. Journal of Engineering Thermodynamics(工程热物理学报),2009,30(7): 1207-1209
[4]	Evans D J. Homogeneous NEMD algorithm for thermal conductivity—application of non-canonical linear response theory[J]. Phys. Lett. A, 1982, 91(9): 457-460
[5]	Muller Plathe F. A simple non-equilibrium molecular dynamics method for calculating the thermal conductivity[J]. Journal of Chemical Physics, 1997, 106(14): 6082-6085
[6]	Cao Bingyang, Li Yuanwei. A uniform source-and-sink scheme for calculating thermal conductivity by non-equilibrium molecular dynamics[J]. Journal of Chemical Physics, 2010, 133(2): 024106
[7]	Cao Bingyang(曹炳阳). A nonequilibrium molecular dynamics method for thermal conductivity simulation[J]. Chinese Journal of Computational Physics(计算物理),2007, 24(4): 463-466
[8]	Xin Gongming,Cui Kehang,Zou Yong, Cheng Lin. Reduction of effective thermal conductivity for sintered LHP wicks[J]. International Journal of Heat and Mass Transfer, 2010, 53(13/14): 2932-2934
[9]	Zhen Shu, Davies G J. Calculation of the Lennard-Jones n-m potential energy parameters for metals[J]. Phys. Stat. Sol. (a), 1983, 78: 595-605
[10]	Kittle C. Introduction to Solidstate Physics (固体物理导论)[M]. Yang Shunhua(杨顺华), trans. Beijing: Science Press,1979: 56-76
[11]	Rose J H, Smith J R, Guinea F, Ferrante J. Universal features of the equation of state of metals[J]. Phys. Rev. B, 1984, 29(6): 2963-2969
[12]	Daw M S, Baskes M I. Embedded-atom method:derivation and application to impurities, surfaces, and other defects in metals[J]. Phys. Rev. B, 1984, 29(12): 6443-6453
[13]	Foiles S M, Daw M S. Summary abstract: a theoretical study of the order-disorder transitions for hydrogen on Pd(Ⅲ)[J]. J. Vac. Sci. Technol. A, 1985,3(3): 1565
[14]	Ashcroft N W, Mermin N D. Solid State Physics[M]. New York: Holt, Rinehart and Winston, 1976
[15]	Yang Shiming(杨世铭), Tao Wenquan(陶文铨). Heat Transfer(传热学) [M]. 4th ed. Beijing: Higher Education Press, 2006: 242

镍热导率的分子动力学模拟

Molecular dynamics simulation of Ni thermal conductivity

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献 15

相关文章 15

编辑推荐

Metrics

本文评价

[1]	宋嘉豪, 王文. 斯特林发动机与高温热管耦合运行特性研究[J]. 化工学报, 2023, 74(S1): 287-294.
[2]	连梦雅, 谈莹莹, 王林, 陈枫, 曹艺飞. 地下水预热新风一体化热泵空调系统制热性能研究[J]. 化工学报, 2023, 74(S1): 311-319.
[3]	金正浩, 封立杰, 李舒宏. 氨水溶液交叉型再吸收式热泵的能量及分析[J]. 化工学报, 2023, 74(S1): 53-63.
[4]	王浩, 王振雷. 基于自适应谱方法的裂解炉烧焦模型化简策略[J]. 化工学报, 2023, 74(9): 3855-3864.
[5]	宋明昊, 赵霏, 刘淑晴, 李国选, 杨声, 雷志刚. 离子液体脱除模拟油中挥发酚的多尺度模拟与研究[J]. 化工学报, 2023, 74(9): 3654-3664.
[6]	胡建波, 刘洪超, 胡齐, 黄美英, 宋先雨, 赵双良. 有机笼跨细胞膜易位行为的分子动力学模拟研究[J]. 化工学报, 2023, 74(9): 3756-3765.
[7]	赵佳佳, 田世祥, 李鹏, 谢洪高. SiO₂-H₂O纳米流体强化煤尘润湿性的微观机理研究[J]. 化工学报, 2023, 74(9): 3931-3945.
[8]	杨绍旗, 赵淑蘅, 陈伦刚, 王晨光, 胡建军, 周清, 马隆龙. Raney镍-质子型离子液体体系催化木质素平台分子加氢脱氧制备烷烃[J]. 化工学报, 2023, 74(9): 3697-3707.
[9]	李科, 文键, 忻碧平. 耦合蒸气冷却屏的真空多层绝热结构对液氢储罐自增压过程的影响机制研究[J]. 化工学报, 2023, 74(9): 3786-3796.
[10]	于旭东, 李琪, 陈念粗, 杜理, 任思颖, 曾英. 三元体系KCl + CaCl₂ + H₂O 298.2、323.2及348.2 K相平衡研究及计算[J]. 化工学报, 2023, 74(8): 3256-3265.
[11]	诸程瑛, 王振雷. 基于改进深度强化学习的乙烯裂解炉操作优化[J]. 化工学报, 2023, 74(8): 3429-3437.
[12]	闫琳琦, 王振雷. 基于STA-BiLSTM-LightGBM组合模型的多步预测软测量建模[J]. 化工学报, 2023, 74(8): 3407-3418.
[13]	汪林正, 陆俞冰, 张睿智, 罗永浩. 基于分子动力学模拟的VOCs热氧化特性分析[J]. 化工学报, 2023, 74(8): 3242-3255.
[14]	李锦潼, 邱顺, 孙文寿. 煤浆法烟气脱硫中草酸和紫外线强化煤砷浸出过程[J]. 化工学报, 2023, 74(8): 3522-3532.
[15]	陈吉, 洪泽, 雷昭, 凌强, 赵志刚, 彭陈辉, 崔平. 基于分子动力学的焦炭溶损反应及其机理研究[J]. 化工学报, 2023, 74(7): 2935-2946.