Study on Molecular Dynamics of Singular Nature of Physical Properties near  Critical Point in Carbon Dioxide System

Tang Jia; Huang Yanping; Wang Junfeng; Zang Jinguang; Liu Guangxu; Liu Ruilong

doi:10.13832/j.jnpe.2021.04.0073

Volume 42 Issue 4

Aug. 2021

Turn off MathJax

Article Contents

Article Navigation > Nuclear Power Engineering > 2021 > 42(4): 73-79

Tang Jia, Huang Yanping, Wang Junfeng, Zang Jinguang, Liu Guangxu, Liu Ruilong. Study on Molecular Dynamics of Singular Nature of Physical Properties near Critical Point in Carbon Dioxide System[J]. Nuclear Power Engineering, 2021, 42(4): 73-79. doi: 10.13832/j.jnpe.2021.04.0073

Citation:

Tang Jia, Huang Yanping, Wang Junfeng, Zang Jinguang, Liu Guangxu, Liu Ruilong. Study on Molecular Dynamics of Singular Nature of Physical Properties near Critical Point in Carbon Dioxide System[J]. Nuclear Power Engineering, 2021, 42(4): 73-79. doi: 10.13832/j.jnpe.2021.04.0073

Citation:

Tang Jia, Huang Yanping, Wang Junfeng, Zang Jinguang, Liu Guangxu, Liu Ruilong. Study on Molecular Dynamics of Singular Nature of Physical Properties near Critical Point in Carbon Dioxide System[J]. Nuclear Power Engineering, 2021, 42(4): 73-79. doi: 10.13832/j.jnpe.2021.04.0073

PDF( 11115 KB)

Study on Molecular Dynamics of Singular Nature of Physical Properties near Critical Point in Carbon Dioxide System

doi: 10.13832/j.jnpe.2021.04.0073

CNNC Key Laboratory on Nuclear Reactor Thermal Hydraulics Technology, Nuclear Power Institute of China, Chengdu, 610213, China

Received Date: 2020-05-10
Rev Recd Date: 2020-12-20
Publish Date: 2021-08-15

Abstract

Abstract

Based on the molecular dynamics simulations, this paper analyzed the singular nature of physical properties of the carbon dioxide near the critical point. Detailed analysis of density simulation exhibited that an excellent agreement can be obtained by COMPASS forcefield besides the pseudo-critical region, while the peculiar behavior of density can again be observed. The computational domain is divided into the small sub-domains in which the standard deviation are evaluated as density fluctuation, and it shows maximum near the critical point and higher values at supercritical condition than that at subcritical condition. A new 3-parameter model was put forward to define the CO₂ dimer distribution after each molecule in the domain had been supplied with the local coordination frame. The result shows that the T-shaped dimer is with higher probability to be formed than the parallel and crossed configuration, and the conversion of these dimer conformations closely associates with the peculiar properties of the critical point.
- Supercritical carbon dioxide,
- Peculiar physical properties,
- Microscopic characteristics,
- Molecular dynamics simulation

FullText(HTML)

References(27)

References

[1]	NOWAK P, TIELKES T H, KLEINRAHM R, et al. Supplementary measurements of the (p, ρ, T) relation of carbon dioxide in the homogeneous region at T=313K and on the coexistence curve at T=304 K[J]. J. Chem. Thermodynamics, 1997(29): 885-889. doi: 10.1006/jcht.1997.0208
[2]	TOM K S. The feasibility of using supercritical carbon dioxide as a coolant for the CANDU reactor[D]. Canada: Master Thesis of University of British Columbia, 1978.
[3]	黄彦平,王俊峰. 超临界二氧化碳在核反应堆系统中的应用[J]. 核动力工程,2012, 33(3): 21-27. doi: 10.3969/j.issn.0258-0926.2012.03.005
[4]	黄彦平,刘光旭,王俊峰,等. 加热工况下圆管内超临界二氧化碳传热关系式分析评价[J]. 核动力工程,2014, 35(3): 1-5.
[5]	黄彦平,刘生晖,刘光旭,等. 典型超临界二氧化碳强迫对流传热关联式评价分析[J]. 核动力工程,2016, 37(1): 28-33.
[6]	ANDREWS T. The Bakerian lecture: on the continuity of the gaseous and liquid states of matter[J]. Philosophical Transactions of the Royal Society, 1869(159): 575-590. doi: 10.1098/rstl.1869.0021
[7]	VAN DER WAALS J D. Over de continuiteit van den Gas-en Vloeistoftoestand[D]. Leiden: Leiden University, 1873.
[8]	于渌, 郝柏林, 陈晓松. 边缘奇迹: 相变和临界现象[M]. 北京: 科学出版社, 2005.
[9]	TSUDA S I, TOMI M, TSUBOI N, et al. Extraction of the density fluctuation in diatomic fluids around the critical points using molecular dynamics simulation[J]. Journal of Nanoscience and Nanotechnology, 2015(15): 3117-3120. doi: 10.1166/jnn.2015.9623
[10]	苑世领, 张恒, 张冬菊. 分子模拟-理论与实验[M]. 北京: 化学工业出版社, 2016: 2, 48.
[11]	UEDA K, KOMAI T, YU I, et al. Molecular dynamics study on the density fluctuation of supercritical water[J]. J. Comput. Chem, Jpn, 2002, 1(3): 83-88. doi: 10.2477/jccj.1.83
[12]	何岩. 超临界CO₂体系的扩散性质和微观结构的分子动力学研究[D]. 天津: 天津大学, 2007.
[13]	ANGUS S, ARMSTRONG B, REUCK K M. Carbon Dioxide: International thermodynamics tables of the fluid state-3[M]. New York: Pergamon Press, 1976: 78-79, 298-359.
[14]	张阳. 分子模拟在纯超临界流体及其二元混合物体系中的应用[D]. 北京: 清华大学, 2005: 30-45.
[15]	SUN H. COMPASS: An ab Initio force-field optimized for condensed-phase applications-overview with details on Alkane and Benzene compounds[J]. J. Phys. Chem. B, 1998, 102(38): 7338-7364. doi: 10.1021/jp980939v
[16]	SUN H, REN P, FRIED J R. The COMPASS forcefield: parameterization and validation for poly phosphazenes[J]. Comput. Theor. Polym. Sci., 1998, 8(1/2): 229-246.
[17]	严六明, 朱素华. 分子动力学模拟的理论与实践[M]. 北京: 科学出版社, 2013.
[18]	IWAI Y, HIGASHI H, UCHIDA H, et al. Molecular dynamics simulation of diffusion coefficients of naphthalene and 2-naphthol in supercritical carbon dioxide[J]. Fluid Phase Equilib, 1997(127): 251-261. doi: 10.1016/S0378-3812(96)03139-1
[19]	严六明,严琪良,刘洪来,等. 模型溶液的分子动力学模拟及扩散系数计算[J]. 华东理工大学学报,1997, 23(4): 477-483.
[20]	INOMATA H, SAITO S, DEBENDE P A, et al. Molecular dynamics simulation of infinitely dilute solutions of benzene in supercritical CO₂[J]. Fluid Phase Equilib., 1996(116): 282-288. doi: 10.1016/0378-3812(95)02897-8
[21]	HIGASHI H, IWAI Y, ARAI Y. Calculation of self-diffusion and trafer diffusion coefficients near critical point of carbon dioxide using molecular dynamics[J]. Ind. Eng. Chems. Res., 2000(39): 4567-4570. doi: 10.1021/ie000173x
[22]	周健,陆小华,王延如,等. 有机物在超临界 CO2中的无限稀释扩散系数的分子动力学模拟[J]. 化工学报,1999, 50(4): 491-499. doi: 10.3321/j.issn:0438-1157.1999.04.009
[23]	NIST, Standard Reference Database 23[S]. Version 9.0.
[24]	YOON T J, HA M Y, LEE W B, et al. Monte Carlo simulations on the local density inhomogeneities of sub-and supercritical carbon dioxide: statistical analysis based on the voronoi tessellation[J]. The Journal of Supercritical Fluids, 2017(119): 36-43.
[25]	林宗涵. 热力学与统计物理学[M]. 北京: 北京大学出版社, 2018: 352.
[26]	KOLAFA J, NEZBEDA I, LISAL M. Effect of short- and long-range forces on the properties of fluids. III. Dipolar and quadrupolar fluids[J]. Mol. Phys. 2001 (99): 1751-1764.
[27]	FEDCHENIA I I, SCHRODER J. Local orientational correlations and short time anisotropic motion in molecular liquids: computer simulation of liquid CO₂[J]. J. Chem. Phys. 1997(106): 7749-7755.