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1.
Metal organic frameworks (MOFs) containing zirconium secondary building units (SBUs) in UiO-67 and related MOFs, are highly active for neutralizing both the chemical warfare agents and simulants, such as dimethyl methylphosphonate (DMMP). However, two recent publications gave conflicting reports of DMMP reaction with UiO-67 under ultra high vacuum (UHV) conditions, with one reporting chemisorption and reaction (Wang et al., J Phys Chem C, 2017, 121, 11261–11272) and the other reporting only physisorption and reversible desorption (Ruffley et al., J Phys Chem C, 2019, 123, 19748–19758) from very similar temperature programmed desorption experiments. We show that the discrepancy between these experiments may be explained by different levels of missing linker defects in the UiO-67 samples. We present density functional theory calculations showing that SBU sites having two-adjacent missing linkers exhibit reaction barriers that are about 30 kJ/mol lower than SBU sites having a single missing linker. We also show that topology of the undercoordinated sites plays an important role in the reaction barrier under UHV conditions.  相似文献   
2.
ABSTRACT

The hydrophobic polyether sulfone membranes were prepared by the sol-gel method to be applied in an air gap membrane distillation setup for desalination. The surface modifications were carried out using Trimethylsilyl chloride (TMSCl) and Methyltrimethoxysilane (MTMS) solutions. The membranes were characterized using Attenuated Total Reflection Infrared (ATR-IR) spectroscopy, Scanning Electron Microscopy (SEM), and Optical Contact Angle (OCA) methods. The effects of membrane preparation as well as operating conditions such as temperature difference, salt concentration, feed rotation speed, and cold-side temperature on membrane performance were investigated using central composite design method. It was found that feed temperature has the largest effect among the parameters on the permeation flux. The flow rate and salt rejection of the membrane in the optimum conditions were 4.47 Kg m?2 h?1 and 99.37%, respectively.  相似文献   
3.
在深水压井循环期间,随着压井液的循环,井筒瞬态温度场不断变化,导致环空多相流动行为变化复杂,进而影响压井过程中的井筒压力分布。为快速准确地预测深水压井过程中不同循环时间和压井排量下的井筒瞬态温度分布,基于能量守恒原理,综合考虑压井液、钻杆、环空、地层、海水以及隔水管之间的热传递,建立了深水压井过程中井筒瞬态温度场解析模型。结合深水压井井筒瞬态传热特征,模拟分析了深水工程师法压井循环期间的井筒压力演变规律以及环空多相流动行为。分析结果表明:深水压井工况下,环空压井液循环温度与静温剖面相差较大,随着循环时间的延长和排量的增加,环空压井液循环温度逐渐偏离静温剖面;压井液温度的变化进一步影响环空自由气体体积波动,导致环空多相流动行为复杂多变。研究结果可为深水压井设计和现场作业提供理论支撑。  相似文献   
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利用水力空化过程产生局部的高温、高压、高射流以及强大的剪切力等极端化学物理条件改质处理沙特重质原油,试验结果表明:沙特重质原油经过水力空化改质后粘度由13.61降低至7.22mm2/s,残碳由7.16%降低至6.48%,实沸点蒸馏后减压渣油降低1个百分点。进一步采用APPI FT-IR MS、XRD、FT-IR、SEM和粒度分布等技术研究了水力空化改质对沙重原油分子组成,沥青质团聚体微晶结构、沥青质胶束粒径分布、沥青质官能团、沥青质形貌等方面的影响,从分子角度阐述空化改质重油的机理。研究结果表明:水力空化改质后沙重原油分子量分布、芳烃类化合物缔合作用变小;沥青质对低DBE化合物吸附性能降低;沥青质团聚体微晶结构更加松散;沥青质胶束粒度分布降低;沥青质分子相互团聚作用力减弱。进一步考察了水力空化改质前后减压渣油延迟焦化性能,改质处理后焦炭产率降低1.85个百分点,液体收率和气体产率分别增加1.52和0.33个百分点,水力空化改质对沥青质性质、结构特点的改善能够有效的提高其加工性能。  相似文献   
7.
Having accurate information about the hydrogen solubility in hydrocarbon fuels and feedstocks is very important in petroleum refineries and coal processing plants. In the present work, extreme gradient boosting (XGBoost), multi-layer perceptron (MLP) trained with Levenberg–Marquardt (LM) algorithm, adaptive boosting support vector regression (AdaBoost?SVR), and a memory-efficient gradient boosting tree system on adaptive compact distributions (LiteMORT) as four novel machine learning methods were used for estimating the hydrogen solubility in hydrocarbon fuels. To achieve this goal, a database containing 445 experimental data of hydrogen solubilities in 17 various hydrocarbon fuels/feedstocks was collected in wide-spread ranges of operating pressures and temperatures. These hydrocarbon fuels include petroleum fractions, refinery products, coal liquids, bitumen, and shale oil. Input parameters of the models are temperature and pressure along with density at 20 °C, molecular weight, and weight percentage of carbon (C) and hydrogen (H) of hydrocarbon fuels. XGBoost showed the highest accuracy compared to the other models with an overall mean absolute percent relative error of 1.41% and coefficient of determination (R2) of 0.9998. Also, seven equations of state (EOSs) were used to predict hydrogen solubilities in hydrocarbon fuels. The 2- and 3-parameter Soave-Redlich-Kwong EOS rendered the best estimates for hydrogen solubilities among the EOSs. Moreover, sensitivity analysis indicated that pressure owns the highest influence on hydrogen solubilities in hydrocarbon fuels and then temperature and hydrogen weight percent of the hydrocarbon fuels are ranked, respectively. Finally, Leverage approach results exhibited that the XGBoost model could be well trusted to estimate the hydrogen solubility in hydrocarbon fuels.  相似文献   
8.
通过系统分析延长组伊利石包膜的成因及其地质意义,开展了薄片分析、扫描电镜观测及能谱分析,对伊利石包膜的产状、成分、分布及其与绿泥石包膜的关系进行了研究。研究结果表明:①鄂尔多斯盆地三叠系延长组伊利石包膜与自生蒙脱石包膜具有相似的特征,是自生蒙脱石包膜伊利石化的产物;②研究区自生蒙脱石和绿泥石包膜均是火山物质溶蚀的产物,其相对含量受火山物质的组份控制,且二者均以颗粒表面为基底同时垂直生长;蒙脱石包膜发生伊利石化时,常伴随着钾长石的溶蚀;③弯曲片状伊利石晶体直径和晶间孔均远大于竹叶状绿泥石,但厚度薄,导致显微镜下黏土包膜内层为绿泥石、外层为伊利石,而扫描电镜下仅易见伊利石;伊利石包膜虽然降低了储层渗透率,但有利于砂岩孔隙的保存和亲水性的保留,对油气的开采具有重要意义。该研究成果对鄂尔多斯盆地三叠系延长组优质储层预测及开发均具有借鉴意义。  相似文献   
9.
Journal of Porous Materials - A Ni-MOF-based novel electrochemical sensor was synthesized with high surface area of 1381 m2/g, significant porosity of 1.14–9.6 nm and average...  相似文献   
10.
This study presents a new semi-analytical method to simulate the two-phase liquid transport in hydraulic fractures (HF) and matrix system, which can be applied to characterize HF attributes and dynamics using the flowback data from hydraulically fractured shale oil wells. The proposed approach includes a fracture model for HF properties calculation and a matrix model capable of considering multiple liquid transport mechanisms in shale nanopores. The proposed method is first validated with the numerical simulation then applied to a field example in Eagle Ford shale. The numerical validation confirms that our method can accurately characterize fracture attributes and closure dynamics by closely estimating the initial fracture permeability, pore-volume, compressibility, and permeability modulus. Furthermore, the analysis results from numerical simulation and a field example both indicate a clear flow enhancement and deficit for oil and water transport, respectively, due to the slippage effect and variation of fluid properties inside nanopores.  相似文献   
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