超临界水中硫酸钠结晶动力学的分子动力学模拟

doi:10.19596/j.cnki.1001-246x.8012

计算物理 ›› 2020, Vol. 37 ›› Issue (2): 212-220.DOI: 10.19596/j.cnki.1001-246x.8012

超临界水中硫酸钠结晶动力学的分子动力学模拟

周璐, 马红和

太原理工大学电气与动力工程学院, 山西太原 030024

收稿日期:2018-11-21 修回日期:2019-01-21 出版日期:2020-03-25 发布日期:2020-03-25
作者简介:Zhou Lu (1987-),female,PhD,major in numerical simulation of heat and mass transfer in supercritical water and nanofluids,E-mail:zhoulu19870905@163.com
基金资助:
Supported by the National Natural Science Foundation of China (51706151)

Molecular Dynamics Simulation on Crystallization Kinetics of Sodium Sulfate in Supercritical Water

ZHOU Lu, MA Honghe

School of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan, Shanxi 030024, China

Received:2018-11-21 Revised:2019-01-21 Online:2020-03-25 Published:2020-03-25
Supported by:
Supported by the National Natural Science Foundation of China (51706151)

摘要/Abstract

摘要： 在超临界水反应器中，硫酸钠是易造成堵塞的一种常见无机盐，研究其结晶动力学对于防盐沉积反应器的设计具有重要意义.本文采用LAMMPS分子动力学模拟软件研究硫酸钠在超临界水中的微观结晶过程，其中水分子采用SPC/E模型，离子-离子、离子-水分子相互作用采用Coulumb和Lennard-Jones联合势能函数.结果表明：水对离子的静电屏蔽作用随温度升高而增强、随密度减小而减弱；增大超临界水的温度和密度有利于离子扩散，进而促进离子相互碰撞、成核；在模拟的超临界水参数范围内，其成核速率的数量级为10²⁹cm^-3·s^-1，生长速率为(19.8~25.8) m·s^-1.

关键词: 超临界水, 硫酸钠, 成核, 生长, 分子动力学模拟

Abstract: Sodium sulfate is a common inorganic salt that causes blockage in supercritical water (SCW) reactors. An investigation of its crystallization kinetics is important for the design of deposition-preventing reactors. Microscopic crystallization process of sodium sulfate in SCW was studied with LAMMPS molecular dynamics simulation. Water molecule was calculated with SPC/E model, and ion-ion and ion-water interactions were calculated with Coulumb and Lennard-Jones combined potential energy functions. It shows that the impact of water on electrostatic shielding effect of ion charges decreases at higher temperatures and lower densities. Increasing temperature and density is advantageous to diffusion of ions, which helps ions to collide and form nuclei. Magnitude of nucleation rate is generally in the order of 10²⁹ cm^-3s^-1 in simulated parameters range of SCW.

Key words: supercritical water, sodium sulfate, nucleation, molecular dynamics simulation

中图分类号:

TQ115

周璐, 马红和. 超临界水中硫酸钠结晶动力学的分子动力学模拟[J]. 计算物理, 2020, 37(2): 212-220.

ZHOU Lu, MA Honghe. Molecular Dynamics Simulation on Crystallization Kinetics of Sodium Sulfate in Supercritical Water[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(2): 212-220.

参考文献

[1] QIAN L L, WANG S Z, XU D H, et al. Treatment of municipal sewage sludge in supercritical water:A review[J]. Water Res, 2016, 89:118-131.
[2] HONG M K S-A, SHIN N, LEE Y H, et al. Synthesis of strontium titanate nanoparticles using supercritical water[J]. Ceram Int, 2016, 42(15):17853-17857.
[3] YAKABOYLU O, HARINCK J, SMIT K G, et al. Supercritical water gasification of biomass:Literature and technology overview[J]. Energies, 2015, 8(2):859-894.
[4] BYRD A J, KUMAR S, KONG L, et al. Hydrogen production from catalytic gasification of switchgrass biocrude in supercritical water[J]. Int J Hydrogen Energy, 2011, 36(5):3426-3433.
[5] XU D H, HUANG C B, WANG S Z, et al. Salt deposition problems in supercritical water oxidation[J]. Chem Eng J, 2015, 279:1010-1022.
[6] VOISIN T, ERRIGUIBLE A, BALLENGIEN D, et al. Solubility of inorganic salts in sub- and supercritical hydrothermal environment:Application to SCWO processes[J]. J Supercrit Fluids, 2017, 120:18-31.
[7] MASOODIYEH F, MOZDIANFARD M R, KARIMI-SABET J. Solubility estimation of inorganic salts in supercritical water[J]. J Chem Thermodyn, 2014, 78:260-268.
[8] LEUSBROCK I, METZ S J, REXWINKEL G, et al. Quantitative approaches for the description of solubilities of inorganic compounds in near-critical and supercritical water[J]. J Supercrit Fluids, 2008, 47:117-127.
[9] PETERSON A A, VONTOBEL P, VOGEL F, et al. In situ visualization of the performance of a supercritical-water salt separator using neutron radiography[J]. J Supercrit Fluids, 2008, 43:490-449.
[10] SCHUBERT M, REGLER J W, VOGEL F. Continuous salt precipitation and separation from supercritical water. Part 1:Type 1 salts[J]. J Supercrit Fluids, 2010, 52:99-112.
[11] SCHUBERT M, REGLER J W, VOGEL F. Continuous salt precipitation and separation from supercritical water. Part 2:Type 2 salts and mixtures of two salts[J]. J Supercrit Fluids, 2010, 52:113-124.
[12] SCHUBERT M, AUBERT J, MULLER J B, et al. Continuous salt precipitation and separation from supercritical water. Part 3:Interesting effects in processing type 2 salt mixtures[J]. J Supercrit Fluids, 2012, 6:44-54.
[13] VOISIN T, ERRIGUIBLE A, PHILIPPOT G, et al. Investigation of the precipitation of Na₂SO₄ in supercritical water[J]. Chem Eng Sci, 2017, 174:268-276.
[14] GAO J, SHENG Z Q, MENG Y, et al. Growth dynamics and free energy of C₃₆ cluster[J]. Chinese Journal of Computational Physics, 2014, 31(2):247-252.
[15] DUAN F L, YAN S D. Molecular dynamics simulation of semicrystalline polymers[J]. Chinese Journal of Computational Physics, 2012, 29(5):759-765.
[16] WEI Q H, WANG Y E, YANG M M, et al. Effects of water content on PAM/PVA interpenetrating network hydrogel performance[J]. Chinese Journal of Computational Physics, 2015, 32(5):572-578.
[17] WU Y N, WANG L P, ZHU Y Q, et al. Structure of liquid aluminum oxide:A molecular dynamics study[J]. Chinese Journal of Computational Physics, 2011, 28(2):289-294.
[18] LVMMEN N, KVAMME B. Kinetics of NaCl nucleation in supercritical water investigated by molecular dynamics simulations[J]. Phys Chem Chem Phys, 2007, 9:3251-3260.
[19] LVMMEN N, KVAMME B. Determination of nucleation rates of FeCl₂ in supercritical water by molecular dynamics simulations[J]. J Supercrit Fluids, 2008, 47:270-280.
[20] LVMMEN N, KVAMME B. Aggregation of FeCl₂clusters in supercritical water investigated by molecular dynamics simulations[J]. J Phys Chem, 2008, 112(24):12374-12385.
[21] LVMMEN N, KVAMME B. Formation of FeCl₂/NaCl-nanoparticles in supercritical water investigated by molecular dynamics simulations:Nucleation rates[J]. Phys Chem Chem Phys, 2008, 10:6405-6416.
[22] LVMMEN N, KVAMME B. Properties of aging FeCl₂ clusters grown in supercritical water investigated by molecular dynamics simulations[J]. J Phys Chem, 2010, 132(1):399-404.
[23] MA H. Hydration structure of Na⁺, K⁺, F^-, and Cl^- in ambient and supercritical water:A quantum mechanics/molecular mechanics study[J]. Int J Quantum Chem, 2014, 114(15):1006-1011.
[24] SAKUMA H, ICHIKI M. Density and isothermal compressibility of supercritical H₂O-NaCl fluid:Molecular dynamics study from 673 to 2000 K, 0.2 to 2 GPa, and 0 to 22 wt% NaCl concentrations[J]. Geofluids, 2016, 16(1):89-102.
[25] XIAN J, LU J F, CHEN J, et al. Molecular dynamics simulation of diffusion coefficients of oxygen, nitrogen, and sodium chloride in supercritical water[J]. Chin Phys Lett, 2001, 18(7):847-849.
[26] SVISHCHEV I M, ZASERSKY A Y, NAHTIGAL I G. Molecular dynamic simulations of strontium chloride nanoparticle nucleation in supercritical water[J]. Phys Chem, 2008, 112(51):20181-20189.
[27] NAHTIGAL I G, ZASETSKY A Y, SVISHCHEV I M. Nucleation of NaCl nanoparticles in supercritical water:Molecular dynamics simulations[J]. J Phys Chem, 2008, 112(25):7537-7543.
[28] BERENDEN H J C, GRIGERA J R, STRAATSMA T P. The missing term in effective pair potentials[J]. J Phys Chem, 1987, 91(24):6269-6271.
[29] WERNERSSON E, JUNGWIRTH P. Effect of water polarizability on the properties of solutions of polyvalent ions:Simulations of aqueous sodium sulfate with different force fields[J]. J Chem Theory Comput, 2010, 6(10):3233-3240.
[30] CANNON W R, PETTITT B M, MCCAMMON J. Sulfate anion in water:Model structural, thermodynamic, and dynamic properties[J]. J Phys Chem, 1994, 98(24):6225-6230.
[31] YASUOKA K, MSTSUMOTO M. Molecular dynamics of homogeneous nucleation in the vapor phase I:Lennard-Jones fluid[J]. J Chem Phys, 1998, 109(19):8451-8462.
[32] ZHANG J L, HE Z H, HAN Y, et al. Nucleation and growth of Na₂CO₃ clusters in supercritical water using molecular dynamics simulation[J]. Acta Phys-Chim Sin, 2012, 28(7):1691-1700.
[33] XIAO J, LU J F, CHEN J, et al. Molecular dynamics simulation of diffusion coefficients of oxygen, nitrogen and sodium chloride in supercritical water[J]. Chinese Phys Lett, 2001, 18(7):847-849.
[34] LEAST D G, HAO L. Quaternary diffusion coefficients of NaCl-MgCl₂-Na₂SO₄-H₂O synthetic seawaters by least-squares analysis of taylor dispersion profiles[J]. J of Solution Chem, 1993, 22(3):263-277.

超临界水中硫酸钠结晶动力学的分子动力学模拟

Molecular Dynamics Simulation on Crystallization Kinetics of Sodium Sulfate in Supercritical Water

RichHTML

PDF

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

作者中心

审稿中心

期刊浏览

期刊介绍

[1]	王进, 马文婧, 刘玉周, 吕美妮, 张开靖. 非晶一次晶化过程微观组织演化和生长动力学的相场法研究[J]. 计算物理, 2022, 39(4): 403-410.
[2]	侯兆阳, 牛媛, 肖启鑫, 王真, 邓庆田. Al纳米线不同晶向力学行为和变形机制的模拟[J]. 计算物理, 2022, 39(3): 341-351.
[3]	阿湖宝, 杨志兵, 胡冉, 陈益峰. 纳米尺度下毛细流动的分子动力学模拟[J]. 计算物理, 2021, 38(5): 603-611.
[4]	王国华, 崔雅茹, 杨泽, 李小明, 汤宏亮, 杨树峰. Fe_xO-SiO₂-CaO-MgO-“NiO”系镍渣势函数及分子动力学模拟[J]. 计算物理, 2021, 38(2): 215-223.
[5]	和二斌, 罗志荣, 朱留华. 肌红蛋白力致去折叠的全原子分析[J]. 计算物理, 2020, 37(2): 205-211.
[6]	史晓蕊, 刘振宇, 吴慧英. 纳米孔壁面作用对蛋白质过孔影响的粗粒化分子动力学模拟[J]. 计算物理, 2020, 37(1): 63-68.
[7]	崔静, 杨霆浩, 杨帆, 李虎林, 杨广峰. 基于改进格子Boltzmann焓法模型的霜层生长数值研究[J]. 计算物理, 2019, 36(3): 323-334.
[8]	梁华, 李茂生. 孔洞和空位对单晶铝力学性能影响的分子动力学研究[J]. 计算物理, 2019, 36(2): 211-218.
[9]	张海燕, 殷新春. 简单金属固液界面固化过程生长机制的分子动力学研究[J]. 计算物理, 2019, 36(1): 80-88.
[10]	祁美玲, 杨琼, 王苍龙, 田园, 杨磊. 结构材料辐照损伤的分子动力学程序GPU并行化及优化[J]. 计算物理, 2017, 34(4): 461-467.
[11]	邹济杭, 叶振强, 曹炳阳. 势能模型对石墨烯导热性质分子动力学模拟的影响[J]. 计算物理, 2017, 34(2): 221-229.
[12]	刘冰, 史俊勤, 沈跃, 张军. 石墨狭缝中甲烷吸附的分子动力学模拟[J]. 计算物理, 2013, 30(5): 692-699.
[13]	段芳莉, 郭其超. 纳米接触行为的三维多尺度数值模拟[J]. 计算物理, 2012, 29(5): 753-758.
[14]	段芳莉, 颜世铛. 半晶态聚合物的分子动力学模拟[J]. 计算物理, 2012, 29(5): 759-765.
[15]	戚振红, 张文飞, 贾敏. 纳米尺度流动速度计算的新方法[J]. 计算物理, 2012, 29(4): 503-510.