This work applied molecular dynamics(MD)simulation to calculate densities of natural gas mixtures at extremely high pressure(>138 MPa)and high temperature(>200℃)conditions(x HPHT)to bridge the knowledge and tec...This work applied molecular dynamics(MD)simulation to calculate densities of natural gas mixtures at extremely high pressure(>138 MPa)and high temperature(>200℃)conditions(x HPHT)to bridge the knowledge and technical gaps between experiments and classical theories.The experimental data are scarce at these conditions which are also out of assumptions for classical predictive correlations,such as the Dranchuk&Abou-Kassem(DAK)equation of state(EOS).Force fields of natural gas components were carefully chosen from literatures and the simulation results are validated with experimental data.The largest relative error is 2.67%for pure hydrocarbons,2.99%for C1/C3 mixture,7.85%for C1/C4 mixture,and 8.47%for pure H2S.These satisfactory predictions demonstrate that the MD simulation approach is reliable to predict natural-and acid-gases thermodynamic properties.The validated model is further used to generate data for the study of the EOS with pressure up to 276 MPa and temperature up to 573 K.Our results also reveal that the Dranchuk&Abou-Kassem(DAK)EOS is capable of predicting natural gas compressibility to a satisfactory accuracy at x HPHT conditions,which extends the confidence range of the DAK EOS.展开更多
Two kinds of gases were used to investigate the influence of gas density on the hydrodynamic characteristics in a bubble column. It can be found out that higher gas density leads to smaller bubble diameter and the flo...Two kinds of gases were used to investigate the influence of gas density on the hydrodynamic characteristics in a bubble column. It can be found out that higher gas density leads to smaller bubble diameter and the flow patterns are different for the both gases. Energy balance mechanisms are analyzed by considering the gas density difference. Models were developed to predict the average bubble diameter with good accuracy.展开更多
We perform an experimental study of two-dimensional（2D） electron density profiles of the laser-induced plasma plumes in air by ordinarily laboratorial interferometry. The electron density distributions measured show...We perform an experimental study of two-dimensional（2D） electron density profiles of the laser-induced plasma plumes in air by ordinarily laboratorial interferometry. The electron density distributions measured show a feature of hollow core. To illustrate the feature, we present a theoretical investigation by using dynamics analysis. In the simulation, the propagation of laser pulse with the evolution of electron density is utilized to evaluate ionization of air target for the plasma-formation stage. In the plasma-expansion stage, a simple adiabatic fluid dynamics is used to calculate the evolution of plasma outward expansion. The simulations show good agreements with experimental results, and demonstrate an effective way of determining 2D density profiles of the laser-induced plasma plume in gas.展开更多
Dealing with large-scale deformations in soft-rock tunnels is a very important issue in soft-rock tunnel engineering. The mechanism of this large-scale deformation is closely related to the physical and chemical prope...Dealing with large-scale deformations in soft-rock tunnels is a very important issue in soft-rock tunnel engineering. The mechanism of this large-scale deformation is closely related to the physical and chemical properties of soft rock, interaction between soft rock and water, and interaction between soft rock and gas contained in soft rock. In order to gain a better predictive understanding of the governing principles associated with this phenomenon, we used experimental and theoretical methods to study the effects of point defect on physical and chemical properties of soft rock and mechanism of interaction between water(gas) and soft rock. Firstly, we calculated the impurity formation energies and transition energy levels of defects by using the first-principle calculation, the results showed the microscopic mechanism of defects substitution in kaolinite and effects of defects on the structure of kaolinite. Moreover,comparing the experimental and theoretical results, we found the mechanism of interaction between water and soft rock. The results show that water is one of the most important factors which can induce various kinds of geological disasters. At last, the interaction between soft rock and surrounding gas as CO2, CH4 and CO is disused, the influence of surrounding gas on soft rock should not be ignored.展开更多
In the last several decades, circulating fluidized bed reactors have been studied in many aspects including hydrodynamics, heat and mass transfer and gas–solid two phase contacting. However, despite the abundance of ...In the last several decades, circulating fluidized bed reactors have been studied in many aspects including hydrodynamics, heat and mass transfer and gas–solid two phase contacting. However, despite the abundance of review papers on hydrodynamics, there is no summary paper on gas–solid contact efficiency to date, especially on high density circulating fluidized beds(CFBs). This paper gives an introduction to, and a review of the measurement of contact efficiency in circulating fluidized bed riser. Firstly, the popular testing method of contact efficiency including the method of heating transfer experiment and hot model reaction are discussed, then previous published papers are reviewed based on the discussed methods. Some key results of the experimental work are described and discussed. Gas–solid contact efficiency is affected by the operating conditions as well as the particle size distribution. The result of the contact efficiency shows that the CFB riser is far away from an ideal plug flow reactor due to the characteristics of hydrodynamics in the riser. Lacunae in the available literature have been delineated and recommendations have been made for further work.展开更多
Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosi...Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosity and surface characteristics of porous materials. To identify suitable adsorbents, we need a reliable computational tool for pore characterization and, subsequently, quantitative prediction of the adsorption behavior. Within the framework of adsorption integral equation(AIE), the pore-size distribution(PSD) is sensitive to the adopted theoretical models and numerical algorithms through isotherm fitting. In recent years, the classical density functional theory(DFT) has emerged as a common choice to describe adsorption isotherms for AIE kernel construction. However,rarely considered is the accuracy of the mean-field approximation(MFA) commonly used in commercial software. In this work, we calibrate four versions of DFT methods with grand canonical Monte Carlo(GCMC) molecular simulation for the adsorption of CH_4 and CO_2 gas in slit pores at 298 K with the pore width varying from 0.65 to 5.00 nm and pressure from 0.2 to 2.0 MPa. It is found that a weighted-density approximation proposed by Yu(WDA-Yu) is more accurate than MFA and other non-local DFT methods. In combination with the trapezoid discretization of AIE, the WDA-Yu method provides a faithful representation of experimental data, with the accuracy and stability improved by 90.0% and 91.2%, respectively, in comparison with the corresponding results from MFA for fitting CO_2 isotherms. In particular, those distributions in the feature pore width range(FPWR)are proved more representative for the pore-size analysis. The new theoretical procedure for pore characterization has also been tested with the methane adsorption capacity in seven activated carbon samples.展开更多
Since solid-liquid interfacial nanobubbles(INBs)were first imaged,their long-term stability and large contact angle have been perplexing scientists.This study aimed to investigate the influence of internal gas density...Since solid-liquid interfacial nanobubbles(INBs)were first imaged,their long-term stability and large contact angle have been perplexing scientists.This study aimed to investigate the influence of internal gas density and external gas monolayers on the contact angle and stability of INB using molecular dynamics simulations.First,the contact angle of a water droplet was simulated at different nitrogen densities.The results showed that the contact angle increased sharply with an increase in nitrogen density,which was mainly caused by the decrease in solid-gas interfacial tension.However,when the nitrogen density reached 2.57 nm^(-3),an intervening gas monolayer(GML)was formed between the solid and water.After the formation of GML,the contact angle slightly increased with increasing gas density.The contact angle increased to 180°when the nitrogen density reached 11.38 nm^(-3),indicating that INBs transformed into a gas layer when they were too small.For substrates with different hydrophobicities,the contact angle after the formation of GML was always larger than 140°and it was weakly correlated with substrate hydrophobicity.The increase in contact angle with gas density represents the evolution of contact angle from macro-to nano-bubble,while the formation of GML may correspond to stable INBs.The potential of mean force curves demonstrated that the substrate with GML could attract gas molecules from a longer distance without the existence of a potential barrier compared with the bare substrate,indicating the potential of GML to act as a gas-collecting panel.Further research indicated that GML can function as a channel to transport gas molecules to INBs,which favors stability of INBs.This research may shed new light on the mechanisms underlying abnormal contact angle and long-term stability of INBs.展开更多
A three-part numerical investigation has been conducted in order to identify the flow separation behavior––the progression of the shock structure, the flow separation pattern with an increase in the nozzle pressure ...A three-part numerical investigation has been conducted in order to identify the flow separation behavior––the progression of the shock structure, the flow separation pattern with an increase in the nozzle pressure ratio（NPR）, the prediction of the separation data on the nozzle wall,and the influence of the gas density effect on the flow separation behavior are included.The computational results reveal that the annular conical aerospike nozzle is dominated by shock/shock and shock/boundary layer interactions at all calculated NPRs, and the shock physics and associated flow separation behavior are quite complex.An abnormal flow separation behavior as well as a transition process from no flow separation at highly over-expanded conditions to a restricted shock separation and finally to a free shock separation even at the deign condition can be observed.The complex shock physics has further influence on the separation data on both the spike and cowl walls, and separation criteria suggested by literatures developed from separation data in conical or bell-type rocket nozzles fail at the prediction of flow separation behavior in the present asymmetric supersonic nozzle.Correlation of flow separation with the gas density is distinct for highly overexpanded conditions.Decreasing the gas density or reducing mass flow results in a smaller adverse pressure gradient across the separation shock or a weaker shock system, and this is strongly coupled with the flow separation behavior.The computational results agree well with the experimental data in both shock physics and static wall pressure distribution at the specific NPRs, indicating that the computational methodology here is advisable to accurately predict the flow physics.展开更多
Sonication is an effective way for sludge disintegration,which can significantly improve the efficiency of anaerobic digestion to reduce and recycle use of sludge.But high energy consumption limits the wide applicatio...Sonication is an effective way for sludge disintegration,which can significantly improve the efficiency of anaerobic digestion to reduce and recycle use of sludge.But high energy consumption limits the wide application of sonication.In order to improve ultrasonic sludge disintegration efficiency and reduce energy consumption,aeration was introduced.Results showed that sludge disintegration efficiency was improved significantly by combining aeration with ultrasound.The aeration flow rate,gas bubble size,ultrasonic density and aeration timing had impacts on sludge disintegration efficiency.Aeration that used in later stage of ultrasonic irradiation with low aeration flow rate,small gas bubbles significantly improved ultrasonic disintegration sludge efficiency.At the optimal conditions of 0.4 W/m L ultrasonic irradiation density,30 m L/min of aeration flow rate,5 min of aeration in later stage and small gas bubbles,ultrasonic sludge disintegration efficiency was increased by 45% and one third of ultrasonic energy was saved.This approach will greatly benefit the application of ultrasonic sludge disintegration and strongly promote the treatment and recycle of wastewater sludge.展开更多
基金partial financial support from Ballard Petroleum Holdings and Yangtze Universitythe Schooner Supercomputing from the University of Oklahomathe startup support from the University of Oklahoma。
文摘This work applied molecular dynamics(MD)simulation to calculate densities of natural gas mixtures at extremely high pressure(>138 MPa)and high temperature(>200℃)conditions(x HPHT)to bridge the knowledge and technical gaps between experiments and classical theories.The experimental data are scarce at these conditions which are also out of assumptions for classical predictive correlations,such as the Dranchuk&Abou-Kassem(DAK)equation of state(EOS).Force fields of natural gas components were carefully chosen from literatures and the simulation results are validated with experimental data.The largest relative error is 2.67%for pure hydrocarbons,2.99%for C1/C3 mixture,7.85%for C1/C4 mixture,and 8.47%for pure H2S.These satisfactory predictions demonstrate that the MD simulation approach is reliable to predict natural-and acid-gases thermodynamic properties.The validated model is further used to generate data for the study of the EOS with pressure up to 276 MPa and temperature up to 573 K.Our results also reveal that the Dranchuk&Abou-Kassem(DAK)EOS is capable of predicting natural gas compressibility to a satisfactory accuracy at x HPHT conditions,which extends the confidence range of the DAK EOS.
基金financially supported by the National Key Basic Research Development Program "973" Project (2012CB224806) of China
文摘Two kinds of gases were used to investigate the influence of gas density on the hydrodynamic characteristics in a bubble column. It can be found out that higher gas density leads to smaller bubble diameter and the flow patterns are different for the both gases. Energy balance mechanisms are analyzed by considering the gas density difference. Models were developed to predict the average bubble diameter with good accuracy.
基金supported by National Natural Science Foundation of China(Nos.11264036,11465016 and 11364038)
文摘We perform an experimental study of two-dimensional（2D） electron density profiles of the laser-induced plasma plumes in air by ordinarily laboratorial interferometry. The electron density distributions measured show a feature of hollow core. To illustrate the feature, we present a theoretical investigation by using dynamics analysis. In the simulation, the propagation of laser pulse with the evolution of electron density is utilized to evaluate ionization of air target for the plasma-formation stage. In the plasma-expansion stage, a simple adiabatic fluid dynamics is used to calculate the evolution of plasma outward expansion. The simulations show good agreements with experimental results, and demonstrate an effective way of determining 2D density profiles of the laser-induced plasma plume in gas.
基金supported by the Program for Changjiang Scholars and Innovative Research Team in University of China (No. IRT0656)the National Natural Science Foundation of China (Nos. 40972196 and 41172263)
文摘Dealing with large-scale deformations in soft-rock tunnels is a very important issue in soft-rock tunnel engineering. The mechanism of this large-scale deformation is closely related to the physical and chemical properties of soft rock, interaction between soft rock and water, and interaction between soft rock and gas contained in soft rock. In order to gain a better predictive understanding of the governing principles associated with this phenomenon, we used experimental and theoretical methods to study the effects of point defect on physical and chemical properties of soft rock and mechanism of interaction between water(gas) and soft rock. Firstly, we calculated the impurity formation energies and transition energy levels of defects by using the first-principle calculation, the results showed the microscopic mechanism of defects substitution in kaolinite and effects of defects on the structure of kaolinite. Moreover,comparing the experimental and theoretical results, we found the mechanism of interaction between water and soft rock. The results show that water is one of the most important factors which can induce various kinds of geological disasters. At last, the interaction between soft rock and surrounding gas as CO2, CH4 and CO is disused, the influence of surrounding gas on soft rock should not be ignored.
基金Supported by the Scientific Research Funds from China University of Petroleum(Beijing)(No.2462014YJRC018)partially supported by the National Natural Science Foundation of China(No.21506253 and No.91534204)
文摘In the last several decades, circulating fluidized bed reactors have been studied in many aspects including hydrodynamics, heat and mass transfer and gas–solid two phase contacting. However, despite the abundance of review papers on hydrodynamics, there is no summary paper on gas–solid contact efficiency to date, especially on high density circulating fluidized beds(CFBs). This paper gives an introduction to, and a review of the measurement of contact efficiency in circulating fluidized bed riser. Firstly, the popular testing method of contact efficiency including the method of heating transfer experiment and hot model reaction are discussed, then previous published papers are reviewed based on the discussed methods. Some key results of the experimental work are described and discussed. Gas–solid contact efficiency is affected by the operating conditions as well as the particle size distribution. The result of the contact efficiency shows that the CFB riser is far away from an ideal plug flow reactor due to the characteristics of hydrodynamics in the riser. Lacunae in the available literature have been delineated and recommendations have been made for further work.
基金Supported by the National Sci-Tech Support Plan(2015BAD21B05)China Scholarship Council(201408320127)
文摘Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosity and surface characteristics of porous materials. To identify suitable adsorbents, we need a reliable computational tool for pore characterization and, subsequently, quantitative prediction of the adsorption behavior. Within the framework of adsorption integral equation(AIE), the pore-size distribution(PSD) is sensitive to the adopted theoretical models and numerical algorithms through isotherm fitting. In recent years, the classical density functional theory(DFT) has emerged as a common choice to describe adsorption isotherms for AIE kernel construction. However,rarely considered is the accuracy of the mean-field approximation(MFA) commonly used in commercial software. In this work, we calibrate four versions of DFT methods with grand canonical Monte Carlo(GCMC) molecular simulation for the adsorption of CH_4 and CO_2 gas in slit pores at 298 K with the pore width varying from 0.65 to 5.00 nm and pressure from 0.2 to 2.0 MPa. It is found that a weighted-density approximation proposed by Yu(WDA-Yu) is more accurate than MFA and other non-local DFT methods. In combination with the trapezoid discretization of AIE, the WDA-Yu method provides a faithful representation of experimental data, with the accuracy and stability improved by 90.0% and 91.2%, respectively, in comparison with the corresponding results from MFA for fitting CO_2 isotherms. In particular, those distributions in the feature pore width range(FPWR)are proved more representative for the pore-size analysis. The new theoretical procedure for pore characterization has also been tested with the methane adsorption capacity in seven activated carbon samples.
基金This work was supported by the National Natural Science Foundation of China(51920105007,51904300 and 52104277)the Jiangsu Natural Science Fund-Youth Fund(BK20210500).
文摘Since solid-liquid interfacial nanobubbles(INBs)were first imaged,their long-term stability and large contact angle have been perplexing scientists.This study aimed to investigate the influence of internal gas density and external gas monolayers on the contact angle and stability of INB using molecular dynamics simulations.First,the contact angle of a water droplet was simulated at different nitrogen densities.The results showed that the contact angle increased sharply with an increase in nitrogen density,which was mainly caused by the decrease in solid-gas interfacial tension.However,when the nitrogen density reached 2.57 nm^(-3),an intervening gas monolayer(GML)was formed between the solid and water.After the formation of GML,the contact angle slightly increased with increasing gas density.The contact angle increased to 180°when the nitrogen density reached 11.38 nm^(-3),indicating that INBs transformed into a gas layer when they were too small.For substrates with different hydrophobicities,the contact angle after the formation of GML was always larger than 140°and it was weakly correlated with substrate hydrophobicity.The increase in contact angle with gas density represents the evolution of contact angle from macro-to nano-bubble,while the formation of GML may correspond to stable INBs.The potential of mean force curves demonstrated that the substrate with GML could attract gas molecules from a longer distance without the existence of a potential barrier compared with the bare substrate,indicating the potential of GML to act as a gas-collecting panel.Further research indicated that GML can function as a channel to transport gas molecules to INBs,which favors stability of INBs.This research may shed new light on the mechanisms underlying abnormal contact angle and long-term stability of INBs.
文摘A three-part numerical investigation has been conducted in order to identify the flow separation behavior––the progression of the shock structure, the flow separation pattern with an increase in the nozzle pressure ratio（NPR）, the prediction of the separation data on the nozzle wall,and the influence of the gas density effect on the flow separation behavior are included.The computational results reveal that the annular conical aerospike nozzle is dominated by shock/shock and shock/boundary layer interactions at all calculated NPRs, and the shock physics and associated flow separation behavior are quite complex.An abnormal flow separation behavior as well as a transition process from no flow separation at highly over-expanded conditions to a restricted shock separation and finally to a free shock separation even at the deign condition can be observed.The complex shock physics has further influence on the separation data on both the spike and cowl walls, and separation criteria suggested by literatures developed from separation data in conical or bell-type rocket nozzles fail at the prediction of flow separation behavior in the present asymmetric supersonic nozzle.Correlation of flow separation with the gas density is distinct for highly overexpanded conditions.Decreasing the gas density or reducing mass flow results in a smaller adverse pressure gradient across the separation shock or a weaker shock system, and this is strongly coupled with the flow separation behavior.The computational results agree well with the experimental data in both shock physics and static wall pressure distribution at the specific NPRs, indicating that the computational methodology here is advisable to accurately predict the flow physics.
基金supported by the National Natural Science Foundation of China(Nos.51278489 and 51178047)
文摘Sonication is an effective way for sludge disintegration,which can significantly improve the efficiency of anaerobic digestion to reduce and recycle use of sludge.But high energy consumption limits the wide application of sonication.In order to improve ultrasonic sludge disintegration efficiency and reduce energy consumption,aeration was introduced.Results showed that sludge disintegration efficiency was improved significantly by combining aeration with ultrasound.The aeration flow rate,gas bubble size,ultrasonic density and aeration timing had impacts on sludge disintegration efficiency.Aeration that used in later stage of ultrasonic irradiation with low aeration flow rate,small gas bubbles significantly improved ultrasonic disintegration sludge efficiency.At the optimal conditions of 0.4 W/m L ultrasonic irradiation density,30 m L/min of aeration flow rate,5 min of aeration in later stage and small gas bubbles,ultrasonic sludge disintegration efficiency was increased by 45% and one third of ultrasonic energy was saved.This approach will greatly benefit the application of ultrasonic sludge disintegration and strongly promote the treatment and recycle of wastewater sludge.
