范德华力对Lennard-Jones体黏弹性的影响

doi:10.11949/j.issn.0438-1157.20180133

化工学报 ›› 2018, Vol. 69 ›› Issue (8): 3331-3337.DOI: 10.11949/j.issn.0438-1157.20180133

范德华力对Lennard-Jones体黏弹性的影响

季佳圆, 赵伶玲

东南大学能源热转换及其过程测控教育部重点实验室, 能源与环境学院, 江苏南京 210096

收稿日期:2018-01-30 修回日期:2018-04-23 出版日期:2018-08-05 发布日期:2018-08-05
通讯作者: 赵伶玲
基金资助:
国家自然科学基金项目（51776041）；中央高校基本科研业务费专项资金资助项目（2242017K1G004）。

van der Waals' force effect on viscoelasticity of Lennard-Jones fluid

JI Jiayuan, ZHAO Lingling

Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy & Environment, Southeast University, Nanjing 210096, Jiangsu, China

Received:2018-01-30 Revised:2018-04-23 Online:2018-08-05 Published:2018-08-05
Supported by:
supported by the National Natural Science Foundation of China(51776041) and the Fundamental Research Funds for the Central Universities(2242017K1G004).

摘要/Abstract

摘要：

采用平衡态分子模拟方法对ρ^*=0.85~1.0，T^*=0.6~1.5范围内共30组的液固共存态Lennard-Jones体的黏弹性进行研究。模拟所得真实物质Ar的约化黏度与实验值误差为6.69%，验证了本模型对真实物质的可拓展性；同时，液固共存态下Lennard-Jones体模型的黏度模拟值与文献值吻合较好，误差小于5.16%，模拟精度较高。从环境参数（T^*、ρ^*）和分子参数（L-J势参数ε、σ）两方面，观测了Lennard-Jones体的静态（黏度η^*、无限大频率的剪切模量G_∞^*）及动态（储能模量G'^*、损耗模量G"^*）黏弹性的变化规律，并在此基础上解释范德华力对黏弹性的影响机理。结果表明，ρ^*升高或T^*降低将导致η^*、G_∞^*的升高，而T^*、ρ^*的升高则会使得中高频区的G'^*及G"^*增大；L-J势参数ε、σ的增大均能促进体系固态化，增强其静态及动态黏弹性，可为工程上高效利用单原子物质的黏弹性提供理论指导。

关键词: 分子模拟, 黏弹性, 黏度, 弹性, 范德华力

Abstract:

In order to reveal the influence of van der Waals' force on Lennard-Jones fluid viscoelasticity from the micro scale, equilibrium molecular simulation method was used to research the liquid-solid coexistence Lennard-Jones fluid of 30 conditions in the range of ρ^*=0.85-1.0 and T^*=0.6-1.5 in this study. First, the viscosity of argon is simulated by this model and the results are consistent with the experimental value of the error within 6.69%, which verifies the expansibility of the model to the real substance. Then the liquid-solid coexistence Lennard-Jones fluids simulated, and the accuracy of the simulation in this range is verified by comparing the simulation viscosities with the literature values within the error of 5.16%. Finally, the variation of both static viscoelasticity (viscosity η^*, high-frequency shear modulus G_∞^*) and dynamic viscoelasticity (storage modulus G'^*, loss modulus G"^*) were observed from the external factors (temperature and density) and internal factors (Lennard-Jones potential parameters, ε and σ), in addition, the microscopic mechanism of van der Waals' force effect on the viscoelasticity was elaborated as well. The results show that both density increment and temperature decrement lead to the increase of the static viscoelasticity (η^*, G_∞^*), meanwhile, G'^* and G"^* in the high frequency region were also increased by the increment of temperature and density, which suggests the enhancement of the viscosity and elasticity. Furthermore, when Lennard-Jones potential parameter, ε or σ increases, the Lennard-Jones fluid tends to be more solidified, this enhances both static and dynamic viscoelasticity and provides a guide to improve the viscoelastic properties of monatomic material in the engineering applications.

Key words: molecular simulation, viscoelasticity, viscosity, elasticity, van der Waals' force

中图分类号:

O345

季佳圆, 赵伶玲. 范德华力对Lennard-Jones体黏弹性的影响[J]. 化工学报, 2018, 69(8): 3331-3337.

JI Jiayuan, ZHAO Lingling. van der Waals' force effect on viscoelasticity of Lennard-Jones fluid[J]. CIESC Journal, 2018, 69(8): 3331-3337.

参考文献 31

[1]	TANG Z, KOTOV N A, MAGONOV S, et al. Nanostructured artificial nacre[J]. Nat. Mater., 2003, 2(6):413-418.
[2]	RAO M D. Recent applications of viscoelastic damping for noise control in automobiles and commercial airplanes[J]. J. Sound. Vib., 2003, 262(3):457-474.
[3]	LAKES R S. Viscoelastic Materials[M]. New York:Cambridge University Press, 2009:207-257.
[4]	PUEBLO C E, SUN M, KELTON K F. Strength of the repulsive part of the interatomic potential determines fragility in metallic liquids[J]. Nat. Mater., 2017, 16(8):792-796.
[5]	SEN S, KUMMAR S K, KEBLINSKI P. Viscoelastic properties of polymer melts from equilibrium molecular dynamics simulations[J]. Macromolecules, 2005, 38(3):650-653.
[6]	LEE S H. Equilibrium molecular dynamics simulation study for transport properties of noble gases:the Green-Kubo formula[J]. Bull. Korean Chem. Soc., 2013, 34(10):2931-2936.
[7]	VIPIN A, KRISTIN H, WIROJ N, et al. Prediction of viscoelastic properties with coarse-grained molecular dynamics and experimental validation for a benchmark polyurea system[J]. J. Polym. Sci., Part B:Polym. Phys., 2016, 54(8):797-810.
[8]	HATTEMER G D, ARYA G. Viscoelastic properties of polymer-grafted nanoparticle composites from molecular dynamics simulations[J]. Macromolecules, 2015, 48(4):1240-1255.
[9]	YU H B, RICHERT R, SAMWER K. Correlation between viscoelastic moduli and atomic rearrangements in metallic glasses[J]. J. Phys. Chem. Lett., 2016, 7(19):3747-3751.
[10]	MEIER K, LAESECKE A, KABELAC S. Transport coefficients of the Lennard-Jones model fluid(Ⅱ):Self-diffusion[J]. J. Chem. Phys., 2004, 121(19):9526-9535.
[11]	VELDHORST A A, SCHRODER T B, DYRE J C. Pair potential that reproduces the shape of isochrones in molecular liquids[J]. J. Phys. Chem. B, 2016, 120(32):7970-7974.
[12]	MEIER K, LAESECKE A, KABELAC S. Transport coefficients of the Lennard-Jones model fluid(Ⅰ):Viscosity[J]. J. Chem. Phys., 2004, 121(8):3671-3687.
[13]	HEYES D M, DINI D, BRA?KA A C. Scaling of Lennard-Jones liquid elastic moduli, viscoelasticity and other properties along fluid-solid coexistence[J]. Phys. Status Solidi B, 2015, 252(7):1514-1525.
[14]	HEYES D M, BRA?KA A C. The Lennard-Jones melting line and isomorphism[J]. J. Chem. Phys., 2015, 143(23):234504.
[15]	GALLIE?O G, BONED C, BAYLAUCQ A. Molecular dynamics study of the Lennard-Jones fluid viscosity:application to real fluids[J]. Ind. Eng. Chem. Res., 2005, 44(17):6963-6972.
[16]	PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics[J]. J. Comput. Phys., 1995, 117(1):1-19.
[17]	范康年. 物理化学[M]. 2版. 北京:高等教育出版社, 2005:222. FAN K N. Physical Chemistry[M]. 2nd ed. Beijing:Higher Education Press, 2005:222.
[18]	TAKAHASHI K, YASUOKA K, NARUMI T. Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid[J]. J. Chem. Phys., 2007, 127(11):044107.
[19]	HOOVER W G. Canonical dynamics:equilibrium phase-space distributions[J]. Phys. Rev. A, 1985, 31(3):1695.
[20]	LEE S H. Transport properties of Lennard-Jones mixtures:a molecular dynamics simulation study[J]. Bull. Korean Chem. Soc., 2008, 29(3):641-646.
[21]	EVANS D J, HOLIAN B L. The Nose-Hoover thermostat[J]. J. Chem. Phys., 1985, 83(8):4079-4074.
[22]	MORISHITA T. From Nosé-Hoover chain to Nosé-Hoover network:design of non-Hamiltonian equations of motion for molecular-dynamics with multiple thermostats[J]. Mol. Phys., 2010, 108(10):1337-1347.
[23]	GREEN M S. Markoff random processes and the statistical mechanics of time-dependent phenomena[J]. J. Chem. Phys., 1954, 22(3):398-413.
[24]	KUDO R, TODA M, HASHITSUME N. Statistical Physics Ⅱ[M]. 2nd ed. Heidelberg:Springer Press, 1985:40-108.
[25]	BOON J P, YIP S. Molecular Hydrodynamics[M]. New York:Dover Publications, 1991:141-159.
[26]	HATTKAMP R, DAIVIS P J, TODD B D. Density dependence of the stress relaxation function of a simple fluid[J]. Phys. Rev. E:Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top., 2013, 87(3):032155.
[27]	BARNES S C, LAWLESS B M, SHEPHERD D E T. Viscoelastic properties of human bladder tumours[J]. J. Mech. Behav. Biomed. Mater., 2016, 61(3):250-257.
[28]	ABIDINE Y, LAURENT V M, MICHEL R. Local mechanical properties of bladder cancer cells measured by AFM as a signature of metastatic potential[J]. Eur. Phys. J. Plus, 2015, 130(10):202.
[29]	YOUNGLOVE B A, HANLEY H J M. The viscosity and thermal conductivity coefficients of gaseous and liquid argon[J]. J. Phys. Chem. Ref. Data, 1986, 15(4):1323-1337.
[30]	MORSALI A, GOHARSHADI E K, SHAHTAHMASBI N. Evaluation of high-frequency elastic moduli and shear relaxation time of the Lennard-Jones fluid using three known analytical expressions for radial distribution function[J]. Chem. Phys., 2006, 322(3):377-381.
[31]	HATADA T, KOBORI T, ISHIDA M. Dynamic analysis of structures with Maxwell model[J]. Earthquake. Eng. Struct. Dyn., 2012, 29(2):159-176.

范德华力对Lennard-Jones体黏弹性的影响

van der Waals' force effect on viscoelasticity of Lennard-Jones fluid

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献 31

相关文章 15

编辑推荐

Metrics

本文评价

[1]	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.
[2]	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.
[3]	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.
[4]	刘爽, 张霖宙, 许志明, 赵锁奇. 渣油及其组分黏度的分子层次组成关联研究[J]. 化工学报, 2023, 74(8): 3226-3241.
[5]	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.
[6]	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.
[7]	董明, 徐进良, 刘广林. 超临界水非均质特性分子动力学研究[J]. 化工学报, 2023, 74(7): 2836-2847.
[8]	张澳, 罗英武. 低模量、高弹性、高剥离强度丙烯酸酯压敏胶[J]. 化工学报, 2023, 74(7): 3079-3092.
[9]	刘远超, 蒋旭浩, 邵钶, 徐一帆, 钟建斌, 李耑. 几何尺寸及缺陷对石墨炔纳米带热输运特性的影响[J]. 化工学报, 2023, 74(6): 2708-2716.
[10]	雷博雯, 吴建华, 吴启航. R290低压比热泵高补气过热度循环研究[J]. 化工学报, 2023, 74(5): 1875-1883.
[11]	顾浩, 张福建, 刘珍, 周文轩, 张鹏, 张忠强. 力电耦合作用下多孔石墨烯膜时间维度的脱盐性能及机理研究[J]. 化工学报, 2023, 74(5): 2067-2074.
[12]	周必茂, 许世森, 王肖肖, 刘刚, 李小宇, 任永强, 谭厚章. 烧嘴偏转角度对气化炉渣层分布特性的影响[J]. 化工学报, 2023, 74(5): 1939-1949.
[13]	李辰鑫, 潘艳秋, 何流, 牛亚宾, 俞路. 基于碳微晶结构的炭膜模型及其气体分离模拟[J]. 化工学报, 2023, 74(5): 2057-2066.
[14]	张永泉, 玄伟伟. 碱金属/（FeO+CaO+MgO）对硅酸盐灰熔渣结构和黏度的影响机理[J]. 化工学报, 2023, 74(4): 1764-1771.
[15]	靳志远, 单国荣, 潘鹏举. AM/AMPS/SSS三元共聚物的制备及耐温耐盐性能[J]. 化工学报, 2023, 74(2): 916-923.