邬成贤,郑成航,张军,张涌新,高翔,骆仲泱.脱硫浆液中组分扩散及SO2溶解的分子动力学研究[J].环境科学学报,2014,34(11):2904-2910
脱硫浆液中组分扩散及SO2溶解的分子动力学研究
- Molecular dynamics simulations of components diffusion process and SO2 dissolving mechanism in WFGD slurry
- 基金项目：国家杰出青年科学基金(No.51125025);"十二五"国家科技支撑计划项目(No.2011BAA04B08);杭州市环保局重大项目(No.HZYX-HJ-12200GK)
- 邬成贤
- 浙江大学能源清洁利用国家重点实验室, 杭州 310027
- 郑成航
- 浙江大学能源清洁利用国家重点实验室, 杭州 310027
- 张军
- 浙江大学能源清洁利用国家重点实验室, 杭州 310027
- 张涌新
- 浙江大学能源清洁利用国家重点实验室, 杭州 310027
- 高翔
- 浙江大学能源清洁利用国家重点实验室, 杭州 310027
- 骆仲泱
- 浙江大学能源清洁利用国家重点实验室, 杭州 310027
- 摘要：采用分子动力学方法,从分子尺度研究了钙基湿法脱硫工艺中浆液组分的扩散动力学及SO2的溶解机制.同时,计算得到了20~70 ℃ (293.15~343.15 K)温度范围内H2O、SO2、Ca2+、CO32- 4种粒子的扩散系数随温度的变化及扩散活化能.最后,进一步运用径向分布函数等分析手段,研究了SO2在浆液中的水化结构、配位数及温度对SO2溶解结构的影响规律.研究结果表明:40 ℃ (313.15 K)与50 ℃ (323.15 K)两个温度下SO2与周围H2O作用最强,最利于SO2吸收.进一步的相互作用能分析也表明,50 ℃(323.15 K)左右浆液对SO2的捕集能力最强.
- Abstract：Both diffusion dynamics of slurry components and mechanism of SO2 dissolution in calcium-based WFGD were studied at the molecular-scale by means of molecular dynamics simulation. Diffusion coefficients of H2O, SO2, Ca2+ and CO32- at temperatures between 20~70 ℃ (293.15~343.15 K) and diffusion-activated energies were obtained by a series simulations. Radical distribution functions were analyzed to gain insight into the hydration structure and coordination number of SO2 in slurry and influence of temperature on the SO2 dissolving structure. The results show that the interaction between SO2 and surrounding H2Os becomes the strongest at the temperature of 40 ℃ (313.15 K) and 50 ℃ (323.15 K), which favors SO2 absorption. Further analysis of interaction energy between SO2 and slurry also shows that best ability of slurry in capturing SO2 is at temperature near 50 ℃ (323.15 K).
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