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正烷醇在二氧化碳中无限稀释扩散的分子动力学模拟 被引量：1

Molecular Dynamics Simulation of n-alkanols in Near Critical Carbon Dioxide at Infinite Dilution
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摘要 运用分子动力学模拟方法研究了298 K和10 MPa下,正烷醇(甲醇至正癸醇)在近临界二氧化碳中无限稀释扩散。结果表明,模拟得到的二氧化碳的扩散系数与相近条件下的文献值相近,因此,进一步预测了正烷醇的扩散系数。 The diffusion of n-alkanols （from CH3OH to C10H21OH） in near critical carbon dioxide at infinite dilution has been studied by molecular dynamics simulation. The simulated diffusion coefficients of CO2 agree well with Literature values. Then, the diffusion coefficients of n-alkanols have been predicted.
作者 黄文建 孙振范 常勇慧 冯华杰
机构地区 海南师范大学化学与化工学院
出处 《广东化工》 CAS 2014年第3期11-11,15,共2页 Guangdong Chemical Industry
基金 国家自然科学基金(B060902/21266007) 海南省自然科学基金项目(212014) 海南师范大学博士教授科研启动基金(00203020218)
关键词 正烷醇 高压 扩散系数 分子动力学模拟 n-alkanols： high pressure： diffusion coefficient： molecular dynamics simulation
分类号 TQ116.3 [化学工程—无机化工]
  • 相关文献

参考文献6

  • 1Feng H,Gao W,Sun Z. Molecular dynamics simulation of diffusion and structure of some n-alkanes in near critical and supercritical carbon dioxide at infinite dilution[J].{H}Journal of Physical Chemistry B,2013,(41):12525-12534.
  • 2Van Der Spoel D,Lindahl E,Hess B. GROMACS:Fast,flexible,and free[J].{H}Journal of Computational Chemistry,2005,(16):1701-1718.
  • 3Hess B,Kutzner C,Van Der Spoel D. Gromacs 4:Algorithms for highly efficient,load-balanced,and scalable molecular simulation[J].{H}Journal of Chemical Theory and Computation,2008,(3):435-447.
  • 4Higashi H,Iwai Y,Arai Y. Calculation of self-diffusion and tracer diffusion coefficients near the critical point of carbon dioxide using molecular dynamics simulation[J].{H}Industrial and Engineering Chemistry Research,2000,(12):4567-4570.
  • 5Gross T,Buchhauser J,Lüdemann H D. Self-diffusion in fluid carbon dioxide at high pressures[J].{H}Journal of Chemical Physics,1998,(11):4518-4522.
  • 6Etesse P,Zega J A,Kobayashi R. High pressure nuclear magnetic resonance measurement of spin-lattice relaxation and self-diffusion in carbon dioxide[J].{H}Journal of Chemical Physics,1992.2022.

同被引文献6

  • 1Karger N, Vardag T, Liidemann H D. Temperature dependence of self-diffusion in compressed monohydric alcohols[J]. J Chem Phys, ,1990, 93(5): 3437-3444.
  • 2Greiner-Schmid A, Wappmann S, Has M, et al. Self-diffusion in the compressed fluid lower alkanes: Methane, ethane, and propane[J]. J Chem Phys, ,1991, 94(8): 5643-5649.
  • 3Feng H, Gao W, Sun Z, et al. Molecular dynamics simulation of diffusion and structure of some n-alkanes in near critical and supercritical carbon dioxide at infinite dilution[J]. J Phys Cbem B,2013, 117(41): 12525-12534.
  • 4Van Der Spoel D, Lindahl E, Hess B, et al. GROMACS: Fast, flexible, and free[J]. J Comput Chem,2005, 26(16): 1701-1718.
  • 5Hess B, Kutzner C, Van Der Spoel D, et al. Gromacs 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation[J]. J Chem Theory Comput,2008, 4(3): 435-447.
  • 6Lemmon E W, Mclinden M O, Friend D G. "Thermophysical Properties of Fluid Systems" in NIST Chemistl3z WebBook, NIST Standard Reference Database Number 69, EdsGaithersburgMD: National Institute of Standards and Technology,2009.

引证文献1

广东化工
2014年 第3期

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