The paper presents a Monte Carlo simulation to study the adsorption characteristics of methane molecule on coal slit pores from different aspects.Firstly,a physical model of adsorption and desorption of methane molecu...The paper presents a Monte Carlo simulation to study the adsorption characteristics of methane molecule on coal slit pores from different aspects.Firstly,a physical model of adsorption and desorption of methane molecules on micropores was established.Secondly,a grand canonical ensemble was introduced as the Monte Carlo simulation system.Thirdly,based on the model and system,the molecule simulation program was developed with VC++6.0 to simulate the isothermal adsorption relationship between the amount of molecule absorption and the factors affecting it.Lastly,the numerically simulated results were compared with measured results of adsorption coal samples of two different coal mines with a laboratory gas absorption instrument.The results show that the molecule simulations of the adsorption constants,the adsorption quantity,and the isothermal adsorption curve at the same and different coal temperatures were in good agreement with those measured in the experiments,indicating that it is feasible to use the established model and the Monte Carlo molecule simulation to study the adsorption characteristics of methane molecules in coal.展开更多
The adsorption behavior of CO_2, CH_4 and their mixtures in bituminous coal was investigated in this study. First, a bituminous coal model was built through molecular dynamic(MD) simulations, and it was confirmed to b...The adsorption behavior of CO_2, CH_4 and their mixtures in bituminous coal was investigated in this study. First, a bituminous coal model was built through molecular dynamic(MD) simulations, and it was confirmed to be reasonable by comparing the simulated results with the experimental data. Grand Canonical Monte Carlo(GCMC)simulations were then carried out to investigate the single and binary component adsorption of CO_2 and CH_4with the built bituminous coal model. For the single component adsorption, the isosteric heat of CO_2 adsorption is greater than that of CH_4 adsorption. CO_2 also exhibits stronger electrostatic interactions with the heteroatom groups in the bituminous coal model compared with CH_4, which can account for the larger adsorption capacity of CO_2 in the bituminous coal model. In the case of binary adsorption of CO_2 and CH_4mixtures, CO_2 exhibits the preferential adsorption compared with CH_4 under the studied conditions. The adsorption selectivity of CO_2 exhibited obvious change with increasing pressure. At lower pressure, the adsorption selectivity of CO_2 shows a rapid decrease with increasing the temperature, whereas it becomes insensitive to temperature at higher pressure. Additionally, the adsorption selectivity of CO_2 decreases gradually with the increase of the bulk CO_2 mole fraction and the depth of CO_2 injection site.展开更多
The effect of magma intrusion on gas outburst is illustrated by a case study of the exposed magma intru- sion in the 313 mining area, upper coal seam Number 3, in the Qiwu Mine located in Shandong province. Vitrinite ...The effect of magma intrusion on gas outburst is illustrated by a case study of the exposed magma intru- sion in the 313 mining area, upper coal seam Number 3, in the Qiwu Mine located in Shandong province. Vitrinite reflectance, mercury injection, and maceral statistical analysis are used to characterize the coal. The aspects of coal metamorphism include changes in micro-components as well as in coal structure, the formation of new substances, and changes in gas absorption and storage. The results show that vitrinite reflectance increases within the region influenced by magma intrusion. The metamorphosed region may be divided into a weakly affected belt, a medium affected belt, a strongly affected belt, and a completely affected belt. Compared to the unaffected coal the total pore volume, as well as the amount of big and middle sized holes, increases while the number of transition holes and micro-pores decreases. This diminishes the absorption capacity of the matrix but enlarges the total gas storage space. Vitrinite con- tent initially decreases slightly but then increases rapidly while the inertinite content increases at first but then decreases. Exinite content decreases, then increases, and finally drops to zero. Higher vitrinite, and a lower inertinite, content increase gas absorption ability. This balances reduced adsorption caused by changes to pore structure. Consequently, gas adsorption capacity is not substantially reduced as the coal rank increases. Thermal metamorphism of the coal produces CH4 and other hydrocarbons that increase the total gas content in the coal seam. Asphaltene migrates into the medium and weakly affected regions filling in the pores and fractures there. This plugs the pathway for gas transport. A barrier is formed that hinders gas flow. C02, H2S, N2, and other gases carried in by the magma react to produce C02, which increases in relative concentration and enhances the risk of gas outburst. The two barriers, magma intrusion on one side and the medium and weakly affected belts on the other, as well as the unaf- fected coal seam itself, trap a large amount of gas during the thermal activity. This is the basic reason for gas outburst. These conclusions can enlighten activities related to gas prevention and control in a low rank coal mine affected by ma^ma intrusion.展开更多
Inlfuence of ammonium salt treatment and alkali treatment of the coal based activated carbon (AC) and activated carbon ifber (ACF) adsorbents on methane adsorption capacity was studied via high-pressure adsorption...Inlfuence of ammonium salt treatment and alkali treatment of the coal based activated carbon (AC) and activated carbon ifber (ACF) adsorbents on methane adsorption capacity was studied via high-pressure adsorption experiment. Sur-face functional groups and pore structure of two types of adsorbents were characterized by the application of infrared ab-sorption spectroscopy (IR) and low temperature liquid nitrogen adsorption method. The results show that both ammonium salt treatment and alkali treatment have obvious effect on changing BET, pore volume as well as pore size distribution of adsorbents; and methane adsorption capacity of the activated carbon ifber is the maximum after the ammonium salt treatment.展开更多
The multiple linear regression equations for adsorption ratio of CO2/CH4 and its coal quality indexes were built with SPSS software on basis of existing coal quality data and its adsorption amount of CO2 and OH4. The ...The multiple linear regression equations for adsorption ratio of CO2/CH4 and its coal quality indexes were built with SPSS software on basis of existing coal quality data and its adsorption amount of CO2 and OH4. The regression equations built were tested with data collected from some s, and the influences of coal quality indexes on adsorption ratio of CO2/CH4 were studied with investigation of regression equations. The study results show that the regression equation for adsorption ratio of CO2/CH4 and volatile matter, ash and moisture in coal can be obtained with multiple linear regression analysis, that the influence of same coal quality index with the degree of metamorphosis or influence of coal quality indexes for same coal rank on adsorption ratio is not consistent.展开更多
This paper studies the effect of ground stress, pore gas pressure and adsorbed methane on methane transport in coal seam. and researches into the applleability of Darey’s inw to methane transport. The additional expa...This paper studies the effect of ground stress, pore gas pressure and adsorbed methane on methane transport in coal seam. and researches into the applleability of Darey’s inw to methane transport. The additional expansion stress of coal induced by adsorbed methane is measured. The paper establishes the constitutive equation of methane transport, taking ground stress, pore gas pressure and Klinkenburg’s effects into consideration. The features of methane transport under the condition of given stress or strain have been analyzed.展开更多
The permeability of coal of middle to high ranks were tested using He,CH 4 and H 2O in single phase medium and using CH 4 and H 2O in double phase medium. The relation between adsorption and permeability of those medi...The permeability of coal of middle to high ranks were tested using He,CH 4 and H 2O in single phase medium and using CH 4 and H 2O in double phase medium. The relation between adsorption and permeability of those media was discussed, and the seepage flow characteristics of methane-water medium in coals were analyzed. The result shows that the coalbed methane resource of high-rank coal reservoirs in China is still recoverable.展开更多
Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2 O molecules is the basis for an in-depth understanding of the states of fluid in coal and fluid-induced coal swelling/c...Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2 O 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 H2 O 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 H2 O 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 H2 O molecules, under the influence of hydrogen bonds, the O atom pointed to surrounding H2 O 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 H2 O molecules were arranged in the most compact fashion, forming a tight molecular layer.(4) H2 O 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 H2 O, 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 H2 O is physical and chemical.展开更多
基金supported by the Industrial Research Project in Guizhou Science and Technology Bureau of China (GY(2011)No.3012)International Cooperation Projects in Guizhou Science and Technology Bureau of China (G(2009)No.700111)
文摘The paper presents a Monte Carlo simulation to study the adsorption characteristics of methane molecule on coal slit pores from different aspects.Firstly,a physical model of adsorption and desorption of methane molecules on micropores was established.Secondly,a grand canonical ensemble was introduced as the Monte Carlo simulation system.Thirdly,based on the model and system,the molecule simulation program was developed with VC++6.0 to simulate the isothermal adsorption relationship between the amount of molecule absorption and the factors affecting it.Lastly,the numerically simulated results were compared with measured results of adsorption coal samples of two different coal mines with a laboratory gas absorption instrument.The results show that the molecule simulations of the adsorption constants,the adsorption quantity,and the isothermal adsorption curve at the same and different coal temperatures were in good agreement with those measured in the experiments,indicating that it is feasible to use the established model and the Monte Carlo molecule simulation to study the adsorption characteristics of methane molecules in coal.
基金Supported by the CNPC Huabei Oilfield Science and Technology Development Project(HBYT-CYY-2014-JS-378,HBYT-CYY-2015-JS-47)
文摘The adsorption behavior of CO_2, CH_4 and their mixtures in bituminous coal was investigated in this study. First, a bituminous coal model was built through molecular dynamic(MD) simulations, and it was confirmed to be reasonable by comparing the simulated results with the experimental data. Grand Canonical Monte Carlo(GCMC)simulations were then carried out to investigate the single and binary component adsorption of CO_2 and CH_4with the built bituminous coal model. For the single component adsorption, the isosteric heat of CO_2 adsorption is greater than that of CH_4 adsorption. CO_2 also exhibits stronger electrostatic interactions with the heteroatom groups in the bituminous coal model compared with CH_4, which can account for the larger adsorption capacity of CO_2 in the bituminous coal model. In the case of binary adsorption of CO_2 and CH_4mixtures, CO_2 exhibits the preferential adsorption compared with CH_4 under the studied conditions. The adsorption selectivity of CO_2 exhibited obvious change with increasing pressure. At lower pressure, the adsorption selectivity of CO_2 shows a rapid decrease with increasing the temperature, whereas it becomes insensitive to temperature at higher pressure. Additionally, the adsorption selectivity of CO_2 decreases gradually with the increase of the bulk CO_2 mole fraction and the depth of CO_2 injection site.
基金jointly supported by the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)the National Basic Research Program of China (No. 2009CB219605)the National Natural Science Foundation of China (No. 41072117)
文摘The effect of magma intrusion on gas outburst is illustrated by a case study of the exposed magma intru- sion in the 313 mining area, upper coal seam Number 3, in the Qiwu Mine located in Shandong province. Vitrinite reflectance, mercury injection, and maceral statistical analysis are used to characterize the coal. The aspects of coal metamorphism include changes in micro-components as well as in coal structure, the formation of new substances, and changes in gas absorption and storage. The results show that vitrinite reflectance increases within the region influenced by magma intrusion. The metamorphosed region may be divided into a weakly affected belt, a medium affected belt, a strongly affected belt, and a completely affected belt. Compared to the unaffected coal the total pore volume, as well as the amount of big and middle sized holes, increases while the number of transition holes and micro-pores decreases. This diminishes the absorption capacity of the matrix but enlarges the total gas storage space. Vitrinite con- tent initially decreases slightly but then increases rapidly while the inertinite content increases at first but then decreases. Exinite content decreases, then increases, and finally drops to zero. Higher vitrinite, and a lower inertinite, content increase gas absorption ability. This balances reduced adsorption caused by changes to pore structure. Consequently, gas adsorption capacity is not substantially reduced as the coal rank increases. Thermal metamorphism of the coal produces CH4 and other hydrocarbons that increase the total gas content in the coal seam. Asphaltene migrates into the medium and weakly affected regions filling in the pores and fractures there. This plugs the pathway for gas transport. A barrier is formed that hinders gas flow. C02, H2S, N2, and other gases carried in by the magma react to produce C02, which increases in relative concentration and enhances the risk of gas outburst. The two barriers, magma intrusion on one side and the medium and weakly affected belts on the other, as well as the unaf- fected coal seam itself, trap a large amount of gas during the thermal activity. This is the basic reason for gas outburst. These conclusions can enlighten activities related to gas prevention and control in a low rank coal mine affected by ma^ma intrusion.
基金financially supported by the National Natural Science Foundation of China(Grant No.41072118)the Foundation for Key Program of Ministry of Education,China(Grant No.311022)
文摘Inlfuence of ammonium salt treatment and alkali treatment of the coal based activated carbon (AC) and activated carbon ifber (ACF) adsorbents on methane adsorption capacity was studied via high-pressure adsorption experiment. Sur-face functional groups and pore structure of two types of adsorbents were characterized by the application of infrared ab-sorption spectroscopy (IR) and low temperature liquid nitrogen adsorption method. The results show that both ammonium salt treatment and alkali treatment have obvious effect on changing BET, pore volume as well as pore size distribution of adsorbents; and methane adsorption capacity of the activated carbon ifber is the maximum after the ammonium salt treatment.
文摘The multiple linear regression equations for adsorption ratio of CO2/CH4 and its coal quality indexes were built with SPSS software on basis of existing coal quality data and its adsorption amount of CO2 and OH4. The regression equations built were tested with data collected from some s, and the influences of coal quality indexes on adsorption ratio of CO2/CH4 were studied with investigation of regression equations. The study results show that the regression equation for adsorption ratio of CO2/CH4 and volatile matter, ash and moisture in coal can be obtained with multiple linear regression analysis, that the influence of same coal quality index with the degree of metamorphosis or influence of coal quality indexes for same coal rank on adsorption ratio is not consistent.
文摘This paper studies the effect of ground stress, pore gas pressure and adsorbed methane on methane transport in coal seam. and researches into the applleability of Darey’s inw to methane transport. The additional expansion stress of coal induced by adsorbed methane is measured. The paper establishes the constitutive equation of methane transport, taking ground stress, pore gas pressure and Klinkenburg’s effects into consideration. The features of methane transport under the condition of given stress or strain have been analyzed.
基金National Natural Science Foundation of China(4 0 2 42 0 12 ,5 0 13 40 40 )
文摘The permeability of coal of middle to high ranks were tested using He,CH 4 and H 2O in single phase medium and using CH 4 and H 2O in double phase medium. The relation between adsorption and permeability of those media was discussed, and the seepage flow characteristics of methane-water medium in coals were analyzed. The result shows that the coalbed methane resource of high-rank coal reservoirs in China is still recoverable.
基金supported by National Natural Science Foundation of China(Grant Nos.41072116,41102092,41302127,41372165)Special Research Foundation for the Doctoral Program of Higher Education of China(Grant No.20091402110002)+1 种基金Science Project of Taiyuan city(Grant No.120247-27)outstanding funding innovative projects for the graduate students by Shanxi Province in 2010
文摘Clarification of the molecular mechanism underlying the interaction of coal with CH4, CO2, and H2 O 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 H2 O 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 H2 O 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 H2 O molecules, under the influence of hydrogen bonds, the O atom pointed to surrounding H2 O 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 H2 O molecules were arranged in the most compact fashion, forming a tight molecular layer.(4) H2 O 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 H2 O, 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 H2 O is physical and chemical.