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不同浓度聚乙烯醇对甲烷水合物分解作用的分子动力学模拟 总被引:2,自引:0,他引:2
采用分子动力学方法,模拟了273.15K下聚乙烯醇(PVA)对甲烷水合物的分解作用.研究发现,PVA浓度为2.7wt%时,水分子始终在其平衡位置附近波动,扩散系数仅为1.04×10-11m2/s;PVA浓度为5.2wt%时,水合物笼型结构坍塌,水分子以液态水的形式存在,甲烷分子从孔穴中逸出,聚乙烯醇的羟基在分子内部形成氢键,形成团簇,产生空间位阻,阻止了水分子再生成水合物,水分子的扩散系数1.61×10-9m2/s;PVA浓度为7.6wt%时,甲烷水合物周围有部分笼型结构被破坏,部分甲烷分子从孔穴中逸出,水分子扩散系数为3.55×10-10m2/s.得出聚乙烯醇对甲烷水合物的分解作用大小为:5.2wt%7.6wt%2.7wt%,为PVA溶液促进甲烷水合物分解实验研究提供参考. 相似文献
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The framework and thickness of synthesized ZSM-5 membranes were characterized using static and dynamic adsorption methods. It is shown that the adsorptive properties of the membranes are the same as ZSM-5 zeolite, the average thickness of the membranes was 13 μm calculated from the adsorptive ability, which matched very well with the result measured by scanning electron micrograph. The results also shown that zeolite membranes have greated adsorptive ability than zeolite powders. The high Si/Al rate zeolite membranes have selective ability on ethanol/water, and this interpreted the separation of ethanol-water mixtures with the membranes. 相似文献
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通过对致冷剂HCFC-141b气体水合物结晶生成过程的显微观测研究,得到了水合物的结晶生成过程微观图像,认为水合物的生成是由于HCFC-141b致冷剂与水在过冷的条件下在界面接触处率先成核,成核诱导与致冷剂的扩散导致水合物不断长大,并呈现出枝状生长的现象.对水合物生成过程中不同阶段的图像进行维数计算,结果表明该水合物结晶生成过程初期属于分形生长,其生长的维数为1.52.应用分形理论,建立了HCFC-141b水合物结晶生长的RIN-DLA (Random Inducement Nucleation-Diffu-sion Limited Aggregation)模型,并对水合物的结晶生成过程进行了计算机模拟,计算并比较了实际图形和模拟图形的维数. 相似文献
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The microscopic visualization experiment on the formation process of HCFC-141b refrigerant gas hydrate has been investigated, and the morphological photos of hydrate formation process have been obtained. The results show that gas hydrate originally nucleated on the interface of refrigerant HCFC-141b and water under the condition of supercooling, then the hydrate grows continually due to the inducement of formed nucleation and diffusion of refrigerant. The formation of gas hydrate presents an arboreous phenomenon. The fractal dimension of the hydrate formation morphology on different stages was calculated. The calculating results indicate that the initial stage of the hydrate formation belongs to fractal growth, and the dimension is about 1.52. Based on the fractal theory, an RIN-DLA (random inducement nucleation-diffusion limited aggregation) model for the HCFC-141b hydrate growth was developed. The hydrate growth process was simulated with the developed model, and the fractal dimension for the simulated 相似文献