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Molecular dynamics simulation for the impact of hydrazineon the water of pressurized water reactors

Shi Shun-Ping Li Yong Fan Yong-Sheng Chen Xu Zhou Wei

Molecular dynamics simulation for the impact of hydrazineon the water of pressurized water reactors

Shi Shun-Ping, Li Yong, Fan Yong-Sheng, Chen Xu, Zhou Wei
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  • In this paper, we used molecular dynamics to simulate dynamic properties and micro-structure of the water-hydrazine particle system under various conditions:chamber condition of 1 atm, 298 K; pressurized water reactor (PWR) environment of 155 atm, 626 K; with number of water molecules of 256, numbers of hydrazine (N2H4) molecules of 0, 25, 50 and 75. And we have also explored the impact on the dissolved oxygen in water when hydrazine molecule is added to the system. The simulation results show that in the chamber ambient, when the number of molecules of hydrazine varies from 0 to 25, 50 and 75, the mean square displacement (MSD) in the particle system will increase with the number of particles of the hydrazine. The MSD for hydrazine molecule of number 0 will be ten less than that of 25, 50 and 75. Under the PWR environment, with hydrazine molecule number of 50, the MSD is about 4 times higher than that in chamber ambient. At the same time, under such condition, the MSD of particle system does not increase with the number of hydrazine molecules. The MSD with hydrazine molecule of 50 is higher than its counterpart with the number of molecules of 25 or 75. In addition, the micro-structure of particle systems, from the perspective of the radial distribution functions (RDF), will increase with the increase of concentration of hydrazine in chamber ambient. This conclusion goes along with the fact that hydrazine is easy to react with water to generate hydrazine hydrate. While in the pressurized water reactor environment, the radial distributions of the water with the number of hydrazine molecules of 25, 50 and 0 will have no big change. But the radial distributions with the number of hydrazine molecules of 75 increase significantly. It can be seen from simulation data that hydrazine added to PWR significantly inhibits the dissolved oxygen in water, but the inhibition does not increase in proportion to the increase of the concentration of hydrazine. This phenomenon and its causes are revealed comprehensively in this paper.
    • Funds:
    [1]

    Sennour M, Laghoutaris P, Guerre C 2009 Journal of Nuclear Materials 393 254

    [2]

    Liu Y Z 2007 Ph. D. Dissertation (Chengdu: University of Electronic Science and Technology of China)(in Chinese)[刘彦章 2007 博士学位论文(成都:电子科技大学)]

    [3]

    Tong L S 1983 Pressurized Water Reactor Manual Analysis (Beijing:Atomic Energy Press) p7—8

    [4]

    Zhang Q X 1984 Pressurized water reactor issue of Chemistry and Chemical Engineering (Beijing:Atomic Energy Press) p179

    [5]

    Yang Z F, Mi P Q, Zhu B Z 1988 Atom Energy Science and Technology 22 463

    [6]

    Yu D Q, Chen M 2006 Acta Phys. Sin 55 1628 (in Chinese) [余大启、陈 民 2006 物理学报 55 1628]

    [7]

    Zhang R, He J, Peng Z H, Xuan L 2009 Acta Phys. Sin. 58 5560 (in Chinese) [张 然、何 军、彭增辉、宣 丽 2009 物理学报 58 5560]

    [8]

    Chen M, Hou Q 2010 Acta Phys. Sin. 59 1185 (in Chinese) [陈 敏、侯 氢 2010 物理学报 59 1185]

    [9]

    Allen M P, Tildesley D J 1987 Computer Simulation of Liquids (Oxford:Clarendon Press)

    [10]

    Jorgensen W L, Chandrasekhar J, Madura J D 1983 J. Chem. Phys. 79 926

    [11]

    Kunlo Kohata, Tsutomu Fukuyama, Koro Kuchltsu 1982 J. Phys. Chem. 86 602

    [12]

    Wilhelm E, Battino R 1971 J. Chem. Phys. 55 4012

    [13]

    Nose S 1984 Phys. 52 255

    [14]

    Nose S 1991 Theor. Phys. Suppl. 1

    [15]

    Hernadez E 2001 J. Chem. Phys. 115 10282

    [16]

    Anderson H C 1980 J. Chem. Phys. 72 2384

    [17]

    Parrinello M, Rahman A 1981 J. Appl. Phys. 52 7182

    [18]

    Ray J R, Rahman A 1984 J. Chem. Phys. 80 4423

    [19]

    Allen M P 1987 Introduction to Molecular Dynamics Simulation (Oxford:Clarendon press)

    [20]

    Gear C W 1971 Numerical Integration of Ordinary Differential Equations (New Jersey:Prent ice-Hall, Englewood Cliffs)

    [21]

    Verlet L 1967 Phys. Rev. 159 98

    [22]

    Swope W C, Anderson H C, Berens P H, Wilson K R 1982 J. Chem. Phys. 76 637

    [23]

    Honeycutt R W 1970 Methods in computational Physics 9 136

    [24]

    Beeman D 1976 Journal of Computational Physics 20 130

    [25]

    Wan L H, Yan K F, Li X S, Huang N S, Tang L G 2009 Acta Chem. Sin. 67 2149

    [26]

    Li M L, Zhang D, Sun H N 2008 Acta Phys. Sin. 57 7157 (in Chinese) [李美丽、张 迪、孙宏宁 2008 物理学报 57 7157]

    [27]

    Tian X F, Long C S, Zhu Z H, Gao T 2010 Chin. Phys. B 19 057102

    [28]

    Lu Z L, Zou W Q, Xu M X, Zhang F M 2010 Chin. Phys. B 19 065101

    [29]

    Wen Y h, Zhu R Z, Zhou F X, Wang C Y 2003 Advances in Mechanics 33 65

    [30]

    Garnsey R 1978 Proc. Ref. 23 1

  • [1]

    Sennour M, Laghoutaris P, Guerre C 2009 Journal of Nuclear Materials 393 254

    [2]

    Liu Y Z 2007 Ph. D. Dissertation (Chengdu: University of Electronic Science and Technology of China)(in Chinese)[刘彦章 2007 博士学位论文(成都:电子科技大学)]

    [3]

    Tong L S 1983 Pressurized Water Reactor Manual Analysis (Beijing:Atomic Energy Press) p7—8

    [4]

    Zhang Q X 1984 Pressurized water reactor issue of Chemistry and Chemical Engineering (Beijing:Atomic Energy Press) p179

    [5]

    Yang Z F, Mi P Q, Zhu B Z 1988 Atom Energy Science and Technology 22 463

    [6]

    Yu D Q, Chen M 2006 Acta Phys. Sin 55 1628 (in Chinese) [余大启、陈 民 2006 物理学报 55 1628]

    [7]

    Zhang R, He J, Peng Z H, Xuan L 2009 Acta Phys. Sin. 58 5560 (in Chinese) [张 然、何 军、彭增辉、宣 丽 2009 物理学报 58 5560]

    [8]

    Chen M, Hou Q 2010 Acta Phys. Sin. 59 1185 (in Chinese) [陈 敏、侯 氢 2010 物理学报 59 1185]

    [9]

    Allen M P, Tildesley D J 1987 Computer Simulation of Liquids (Oxford:Clarendon Press)

    [10]

    Jorgensen W L, Chandrasekhar J, Madura J D 1983 J. Chem. Phys. 79 926

    [11]

    Kunlo Kohata, Tsutomu Fukuyama, Koro Kuchltsu 1982 J. Phys. Chem. 86 602

    [12]

    Wilhelm E, Battino R 1971 J. Chem. Phys. 55 4012

    [13]

    Nose S 1984 Phys. 52 255

    [14]

    Nose S 1991 Theor. Phys. Suppl. 1

    [15]

    Hernadez E 2001 J. Chem. Phys. 115 10282

    [16]

    Anderson H C 1980 J. Chem. Phys. 72 2384

    [17]

    Parrinello M, Rahman A 1981 J. Appl. Phys. 52 7182

    [18]

    Ray J R, Rahman A 1984 J. Chem. Phys. 80 4423

    [19]

    Allen M P 1987 Introduction to Molecular Dynamics Simulation (Oxford:Clarendon press)

    [20]

    Gear C W 1971 Numerical Integration of Ordinary Differential Equations (New Jersey:Prent ice-Hall, Englewood Cliffs)

    [21]

    Verlet L 1967 Phys. Rev. 159 98

    [22]

    Swope W C, Anderson H C, Berens P H, Wilson K R 1982 J. Chem. Phys. 76 637

    [23]

    Honeycutt R W 1970 Methods in computational Physics 9 136

    [24]

    Beeman D 1976 Journal of Computational Physics 20 130

    [25]

    Wan L H, Yan K F, Li X S, Huang N S, Tang L G 2009 Acta Chem. Sin. 67 2149

    [26]

    Li M L, Zhang D, Sun H N 2008 Acta Phys. Sin. 57 7157 (in Chinese) [李美丽、张 迪、孙宏宁 2008 物理学报 57 7157]

    [27]

    Tian X F, Long C S, Zhu Z H, Gao T 2010 Chin. Phys. B 19 057102

    [28]

    Lu Z L, Zou W Q, Xu M X, Zhang F M 2010 Chin. Phys. B 19 065101

    [29]

    Wen Y h, Zhu R Z, Zhou F X, Wang C Y 2003 Advances in Mechanics 33 65

    [30]

    Garnsey R 1978 Proc. Ref. 23 1

  • Citation:
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Publishing process
  • Received Date:  18 March 2010
  • Accepted Date:  21 June 2010
  • Published Online:  15 March 2011

Molecular dynamics simulation for the impact of hydrazineon the water of pressurized water reactors

  • 1. (1)Sichuan University, Institute of Atomic and Molecular Physic, Chengdu 610062, China; (2)Sichuan University, Institute of Nuclear Science and Technology, Key Laboratory of Radiation Physics and Technology, Ministry of Education, Chengdu 610064, China

Abstract: In this paper, we used molecular dynamics to simulate dynamic properties and micro-structure of the water-hydrazine particle system under various conditions:chamber condition of 1 atm, 298 K; pressurized water reactor (PWR) environment of 155 atm, 626 K; with number of water molecules of 256, numbers of hydrazine (N2H4) molecules of 0, 25, 50 and 75. And we have also explored the impact on the dissolved oxygen in water when hydrazine molecule is added to the system. The simulation results show that in the chamber ambient, when the number of molecules of hydrazine varies from 0 to 25, 50 and 75, the mean square displacement (MSD) in the particle system will increase with the number of particles of the hydrazine. The MSD for hydrazine molecule of number 0 will be ten less than that of 25, 50 and 75. Under the PWR environment, with hydrazine molecule number of 50, the MSD is about 4 times higher than that in chamber ambient. At the same time, under such condition, the MSD of particle system does not increase with the number of hydrazine molecules. The MSD with hydrazine molecule of 50 is higher than its counterpart with the number of molecules of 25 or 75. In addition, the micro-structure of particle systems, from the perspective of the radial distribution functions (RDF), will increase with the increase of concentration of hydrazine in chamber ambient. This conclusion goes along with the fact that hydrazine is easy to react with water to generate hydrazine hydrate. While in the pressurized water reactor environment, the radial distributions of the water with the number of hydrazine molecules of 25, 50 and 0 will have no big change. But the radial distributions with the number of hydrazine molecules of 75 increase significantly. It can be seen from simulation data that hydrazine added to PWR significantly inhibits the dissolved oxygen in water, but the inhibition does not increase in proportion to the increase of the concentration of hydrazine. This phenomenon and its causes are revealed comprehensively in this paper.

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