| 1 | Molecular simulation of the CH_4/CO_2/ H_2O adsorption onto the molecular structure of coal显示文摘Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2O molecules is the basis for an in-depth understanding of the states of fluid in coal and fluid-induced coal swelling/contraction. In terms of instrumental analysis, molecular simulation technology based on molecular mechanics/dynamics and quantum chemistry is a powerful tool for revealing the relationship between the structure and properties of a substance and understanding the interaction mechanisms of physical-chemical systems. In this study, the giant canonical ensemble Monte Carlo(GCMC) and molecular dynamics(MD) methods were applied to investigate the adsorption behavior of a Yanzhou coal model(C222H185N3O17S5). We explored the adsorption amounts of CH4, CO2, and H2O onto Yanzhou coal, the adsorption conformation, and the impact of oxygen-containing functional groups. Furthermore, we revealed the different adsorption mechanisms of the three substances using isosteric heat of adsorption and energy change data.(1) The adsorption isotherms of the mono-component CH4, CO2, and H2O were consistent with the Langmuir model, and their adsorption amounts showed an order of CH4CO2>CH4. In addition, at higher temperatures, the isosteric heat of adsorption decreased; pressure had no significant effect on the heat of adsorption.(3) CH4 molecules displayed an aggregated distribution in the pores, whereas CO2 molecules were cross arranged in pairs. Regarding H2O molecules, under the influence of hydrogen bonds, the O atom pointed to surrounding H2O molecules or the H atoms of coal molecules in a regular pattern. The intermolecular distances of the three substances were 0.421, 0.553, and 0.290 nm, respectively. The radial distribution function(RDF) analysis showed that H2O molecules were arranged in the most compact fashion, forming a tight molecular layer.(4) H2O molecules showed a significantly stratified distribution around oxygen-containing functional groups on the coal surface, and the bonding strength showed a descending order of hydroxyl> carboxyl>carbonyl. In contrast, CO2 and CH4 showed only slightly stratified distributions.(5) After the adsorption of CH4, CO2, and H2O, the total energy, the energy of valence electrons, and the non-bonding interaction of the system in the Yanzhou coal model all decreased. The results regarding the decrease in the total energy of the system indicated an order of H2O>CO2>CH4 in terms of the adsorption priority of the Yanzhou coal model. The results regarding the decrease in the energy of valence electrons showed that under certain geological conditions, a pressure-induced 'coal strain' could lead to a structural rearrangement during the interaction of coal with fluid to form a more stable conformation, which might be the molecular mechanism of coal swelling resulting from the interaction between fluid and coal. An analysis of the contribution of Van der Waals forces, electrostatic interactions and hydrogen bonds to the decrease in non-bonding interactions revealed the mechanism underlying the interactions between coal molecules and the three substances. The interaction between coal molecules and CH4 consisted of typical physical adsorption, whereas that between coal molecules and CO2 consisted mainly of physical adsorption combined with weak chemical adsorption. The interaction between coal molecules and H2O is physical and chemical. | XIANG JianHua ZENG FanGui LIANG HuZhen LI Bin SONG XiaoXia | 2014 | Science China Earth Sciences2014，57，8： | 15 |
| 2 | Preference of the Herbivorous Marine Teleost Siganus canaliculatus for Different Macroalgae显示文摘The decomposition of a large amount of unexploited macroalgal resource along the coast of China often results in heavy environmental pollution. In order to pave a way of using macroalgae as the dietary ingredient of rabbitfish Siganus canaliculatus, one of a few farmed herbivorous marine teleosts in China, its preference(feeding selectivity) for different macroalgae was determined in this study. Seven seaweed species abundantly inhabiting the coast of east Guangdong Province were exposed simultaneously to rabbitfish juveniles in laboratory(multiple-choice feeding) with their content and absolute intake assayed. It was found that the most preferred algae were Ulva prolifera, Gracilaria lemaneiformis and Chaetomorpha linum, less preferred algae were U. pertusa and Porphyra haitanensis, and least preferred ones were Sargassum fusiforme and Corallina sessilis. Such an order did not change when one to four relatively preferred seaweeds were removed. The preferred seaweeds were richer in protein and soluble sugar thus higher in energy than the least preferred. In addition, this fish was found to favor filamentous and flat algae rather than calcified ones. Accordingly, the richness of nutrients and morphological characteristics determined the preference of S. canaliculatus for tested macroalgae. | YOU Cuihong ZENG Fangui WANG Shuqi LI Yuanyou | 2014 | Journal of Ocean University of China2014，13，3： | 2 |
| 3 | Geochemical characteristics of the coal gangues from the Du'erping coal mine, Xishan coalfield, North China显示文摘Inductively coupled plasma mass spectrometry, inductively coupled plasma optical emission spectroscopy, hydride generation-atomic fluorescence spectrometry, emission spectrometry, X fluorescence spectrometry, and X-ray diffraction were employed to study the geochemistry and mineralogy of coal gangues from Nos. 2, 3, and 8 coal seams of the Du'erping coal mine, Xishan coalfield, Taiyuan, Shanxi Province. The study revealed that compared with the sedimentary cover, upper continent crust, Carboniferous-Permian coal from North China, as well as most coal in China, coal gangues from Nos. 2 and 3 coal seams are rich in Li, Be, Sc, Cr, Cu, Ga, Ba, Th, Nb, Cd, Pb, Ta and rare-earth elements, and coal gangues from No. 8 coal seam are rich in Li, Sc, V, Cr, Ga, U, and rare-earth elements. Compared with the Carboniferous-Permian coal from North China and most coal in China, coal gangues from Nos. 2, 3 and 8 seams are rich in Rb, V, Cs and Sr. Therefore, The Du'erping coal gangues in the Xishan coalfield are rich in most hazardous trace elements and rare-earth elements, wherein the contents of Ga and Li reach the industrial grade and have significance for industrial utilization. On the whole, coal gangues of the Shanxi Formation from the Permian are rich in more trace elements than those of the Carboniferous Taiyuan Formation. The distributions of REE show obviously dipping rightwards with negative Eu anomalies. The contents of rare-earth elements in the three seams are quite different. All of the above indicate that the source of the rare-earth elements is terrigenous debris. Minerals in No. 2 seam identified by X-ray diffraction mainly include quartz, kaolinite, in addition to calcite, pyrite, apatite, epidote, and epsomite. No. 3 seam mainly contains quartz, kaolinite, in addition to a small amount of sodium feldspar, calcium nitrate, iron ore, gypsum, and vivianite. No. 8 seam mainly contains kaolinite, dickite, quartz, illite, and a small amount of hematite and U. The correlations between major elements and trace elements in coal gangues of the Du'erping coal mine analyzed by using SPSS (Statistical Product and Service Solutions) indicate that the trace alkali elements and rare-earth elements occur mainly in such clay minerals as kaolinite. | WEN Xueqin ZENG Fangui ZHANG Hong | 2013 | Chinese Journal Of Geochemistry2013，32，2： | 1 |
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