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页岩油在纳米级狭缝中吸附特征的分子动力学模拟 被引量:7
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作者 吴春正 薛海涛 +1 位作者 卢双舫 田善思 《地质科技情报》 CSCD 北大核心 2018年第3期202-209,共8页
利用分子动力学模拟方法研究了页岩油在纳米级有机质狭缝内和二氧化硅矿物狭缝内的吸附特征。在COMPASS(condensed-phase optimized molecular potential for atomistic simulation study)力场下模拟了355K、18 MPa(松辽盆地青山口组Ro=... 利用分子动力学模拟方法研究了页岩油在纳米级有机质狭缝内和二氧化硅矿物狭缝内的吸附特征。在COMPASS(condensed-phase optimized molecular potential for atomistic simulation study)力场下模拟了355K、18 MPa(松辽盆地青山口组Ro=0.9%时的地质条件)条件下,混合烃类分子在纳米级狭缝内的吸附行为,对比了有机质和矿物的吸附能力以论证前人的研究,证明了模拟的正确性;分析了混合烃、各烃组分在二氧化硅狭缝和有机质狭缝中的密度分布特征及温度对有机质狭缝内烃分子吸附的影响。结果表明:(1)混合烃类分子在纳米级狭缝壁面处出现了3个较明显的吸附层,每个吸附层的厚度在0.4~0.5nm之间,且石墨烯单位面积的吸附能力约为石英的1.31倍;(2)由于竞争吸附作用,并非所有的烃类都在靠近固体壁面处吸附最多,那些容易扩散的气态烃和拥有特殊化学键的芳香烃更容易吸附在狭缝壁面处;(3)温度升高,使狭缝内混合烃类分子吸附相密度降低,但由于多组分竞争吸附作用的存在,并不是所有烷烃的密度峰值随着温度的升高而降低,5种混合烃类分子中的正构烷烃和支链烷烃的第1吸附层的密度峰值有所升高。 展开更多
关键词 页岩油 吸附特征 分子动力学 纳米级狭缝
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Modeling infrared radiative properties of nanoscale metallic complex slit arrays
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作者 王爱华 牛义红 陈玉彬 《Journal of Central South University》 SCIE EI CAS 2014年第10期3927-3935,共9页
The radiative properties(absorptance, reflectance, and transmittance) of deep slits with five nanoscale slit profile variations at the transverse magnetic wave incidence were numerically investigated by employing the ... The radiative properties(absorptance, reflectance, and transmittance) of deep slits with five nanoscale slit profile variations at the transverse magnetic wave incidence were numerically investigated by employing the finite difference time domain method. For slits with attached features, their radiative properties can be much different due to the modified cavity geometry and dangled structures, even at wavelengths between 3 and 15 μm. The shifts of cavity resonance excitation result in higher transmittance through narrower slits at specific wavelengths and resonance modes are confirmed with the electromagnetic fields. Opposite roles possibly played by features in increasing or decreasing absorptance are determined by the feature position and demonstrated by Poynting vectors. Correlations among all properties of a representative slit array and the slit density are also comprehensively studied. When multiple slit types coexist in an array(complex slits), a wide-band transmittance or absorptance enhancement is feasible by merging spectral peaks contributed from each type of slits distinctively. Discrepancy among infrared properties of four selected slit combinations is explained while effects of slit density are also discussed. 展开更多
关键词 finite difference time domain method subwavelength structures radiative properties complex slit arrays cavity resonance
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