Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H fil...Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.展开更多
Transport simulation of ECRH H-mode experiments on HL-2A tokamak is carried out using ONETWO code, the GLF23 and PEDESTAL models, along with TORAY code for ECRH. It is found that the initial electron and ion temperatu...Transport simulation of ECRH H-mode experiments on HL-2A tokamak is carried out using ONETWO code, the GLF23 and PEDESTAL models, along with TORAY code for ECRH. It is found that the initial electron and ion temperature profiles affect L-H transition significantly, and larger initial temperature gradient at the edge plasma benefits the transition. The simulation results show that it is possible to achieve ECRH H-mode with appropriate initial electron and ion temperature profiles under present discharge conditions on HL-2A tokamak. In addition, the pedestal density, electron temperature and pedestal width are predicted, and the evolutions of electron and ion temperature profile are calculated.展开更多
In this paper, a-Si：H/a-SiGe：H/μc-SiGe：H triple-junction solar cell structure is proposed. By the analyses of mi- croelectronic and photonic structures （AMPS-1D） and our TRJ-F/TRJ-M/TRJ-B tunneling-recombination...In this paper, a-Si：H/a-SiGe：H/μc-SiGe：H triple-junction solar cell structure is proposed. By the analyses of mi- croelectronic and photonic structures （AMPS-1D） and our TRJ-F/TRJ-M/TRJ-B tunneling-recombination junction （TRJ） model, the most preferably combined bandgap for this structure is found to be 1.85 eV/1.50 eV/1.0 eV. Using more realistic material properties, optimized thickness combination is investigated. Along this direction, a-Si：H/a-SiGe：H/μc-SiGe：H triple cell with an initial efficiency of 12.09% （Voc = 2.03 V, FF = 0.69, Jsc = 8.63 mA/cm^2, area = 1 cm^2） is achieved in our laboratory.展开更多
This paper is a case study of the production line at an automotive ancillary manufacturing plant. At first, the production line is studied for possible areas of improvement. Time study data are collected for each proc...This paper is a case study of the production line at an automotive ancillary manufacturing plant. At first, the production line is studied for possible areas of improvement. Time study data are collected for each process and the best set-up is calculated to make the plant leaner. Furthermore, suggestions are made to procure machines from the market that make the plant leaner and more efficient. To make the suggestions indubitable, a time study calculation is done for the new machine layout.展开更多
A comparative molecular dynamics (MD) simulation study was performed on the p53 oncoprotein to investigate the effect of the Arg273His (R273H) mutation on the p53→DNA Binding Domain (DBD). The two p53 dimer structure...A comparative molecular dynamics (MD) simulation study was performed on the p53 oncoprotein to investigate the effect of the Arg273His (R273H) mutation on the p53→DNA Binding Domain (DBD). The two p53 dimer structures of the wild-type and mutant Arg273His (R273H) were simulated with the same thermodynamic and environmental parameters. The obtained results demonstrate that the induced Arg273His mutation has a considerable effect on the p53→DNA close contact interaction and changes the picture of hydrogen formation. The Arg273His mutation, in some cases, destroys the existing native hydrogen bond, but, in other cases, forms a strong p53→DNA hydrogen bond, which is not proper for the native protein. The MD simulation results illustrate some molecular mechanism of the conformational changes of the Arg273His key amino acid residue in the p53→DNA binding domain, which might be important for the understanding of the physiological functioning of the p53 protein and the origin of cancer.展开更多
In this present study, we predicted the neutralizing epitope of a modeled H5N1 hemagglutinin 1046T when interacted with a modeled monoclonal antibody variable fragment 8H5Fv using molecular dynamics simulation. Follow...In this present study, we predicted the neutralizing epitope of a modeled H5N1 hemagglutinin 1046T when interacted with a modeled monoclonal antibody variable fragment 8H5Fv using molecular dynamics simulation. Following the production run of the molecular dynamics simulation, we observed the average change of solvent accessible surface of the antigen alongside the formation of hydrogen bonds between the two structures during the simulation. Based on the acquired data, we predicted the neutralizing epitope of the 1046T antigen to be consisted of residues Asp 84, Glu85, Phe86, Ile87, Asn88, Val89, Pro90, Ile132, Ser136, Val147, Pro152, Tyr153, Leu154, Arg161, and Tyr268. By calculating the RMSD of the Cα backbone chain of the complex during the simulation we found the structure to be generally stable suggesting a well maintained steric hindrance, while RMSD calculation of the predicted neutralizing epitope backbone suggests the stability of the neutralizing epitope itself.展开更多
Nowadays in China, as the economic reform goes further and the central government increasingly demands for raising productivity, more and more state-owned factories begin to turn their heads back to problems arising f...Nowadays in China, as the economic reform goes further and the central government increasingly demands for raising productivity, more and more state-owned factories begin to turn their heads back to problems arising from their production systems. With the co-operation of Tianjin Diesel Engine Factory, we conducted a simulation study on its diesel engine assembly line, using GPSS as our major simulation language tool. This paper describes the model we constructed, simulation experiments we made on the model, and some conclusions we drew from the simulation study.展开更多
The considerable heat treatment induced runout value in the end face of the automobile main reducer gear is always dimensionally out of tolerance.It directly affects the dimensional accuracy,the grade of carburized an...The considerable heat treatment induced runout value in the end face of the automobile main reducer gear is always dimensionally out of tolerance.It directly affects the dimensional accuracy,the grade of carburized and hardened gears,and the post-quenching manufacturing costs.In this study,three dimensional numerical models were developed to simulate the carburizing-quenching process of gear based on the multi-field coupling theory using DEFORM software.The results indicated that the ununiform cooling rate of the gear caused by the asymmetry of the web structure would result in the ununiform distribution of martensite,leading to the large runout value at the end face of the gear.Therefore,a novel method was proposed to minimize the heat treatment induced runout value.It was found that the heat treatment induced runout value could be effectively controlled by the addition of a compensation ring and the support of a rod structure.Further experiments showed that the average runout value of the gear end face before and after the proposed heat treatment method were about 0.023 mm and 0.059 mm respectively,which was in good agreement with the simulated results.The novel approach proposed in this study led to a reduction of the gear runout value by 70.0%‒76.9%compared to that of the original heat treatment process,which may serve as a practical and economical way to predict and minimize the heat treatment induced distortion in drive gear.展开更多
Based on the local equilibrium assumption, coarsening behavior of M23C6 carbide at 700℃ in H13 steel was simulated by DICTRA software. The results from the calculations were compared with transmission electron micros...Based on the local equilibrium assumption, coarsening behavior of M23C6 carbide at 700℃ in H13 steel was simulated by DICTRA software. The results from the calculations were compared with transmission electron microscopy （TEM） observations. The results show the interracial energy for M23C6 in H13 steel at 700℃ is thus probably 0.7J·m^-2, which fits the experiments well. The influence of composition and temperature on the coarsening rate was also investigated by simulations. Simulations show a decrease in the coarsening rate when V/Mo ratio is increased, while the coarsening rate increases with increasing temperature.展开更多
The sound generated by a NACA0012 airfoil in the wake of a rod is numerically simulated by two approaches, one is the large eddy simulation （LES） with the FW-H acoustic analogy and the other is the LES with the Powe...The sound generated by a NACA0012 airfoil in the wake of a rod is numerically simulated by two approaches, one is the large eddy simulation （LES） with the FW-H acoustic analogy and the other is the LES with the Powell vortex sound theory, in order to compare the accuracies of their predictions. The vortical structures around the rod-airfoil are computed by the LES and captured by the vortex identification （Q）. The acoustic predictions are verified by the measurements. It is shown that the computed results by the two hybrid approa- ches （LES and FW-H, LES and Powell） are very similar. Both are shown to be satisfactory in the prediction of the noise generated by an unsteady flow. Subsequently, the numerical simulations of the wall pressure fluctuations and the flow-induced noise of a NACA0015 airfoil are made by the two hybrid approaches. At two angles of attack （ 0~ and 8~ ）, the wall pressure fluctuations of the NACA0015 airfoil are computed. The obtained power spectra of the wall pressure fluctuations are analyzed and compared with the measured data. And the vortical structures around the airfoil at two angles of attack are simulated and analyzed. After that, the flow induced noises of the NACA0015 airfoil at two angles of attack are predicted by the two hybrid approaches （LES and FW-H, LES and Powell）. The radiated sound spectra are analyzed and compared with the experimental data. Comparisons show that both are robust, credible and satisfactory in the numerical prediction of the flow induced noise. All numerical simulations are carried out by parallel processing in the Wuxi supercomputing center.展开更多
Self‐regulating high‐temperature superconducting(HTS)flux pumps enable direct current injection into a closed‐loop superconducting coil without any electrical contact.In this work,the process of charging a coil by ...Self‐regulating high‐temperature superconducting(HTS)flux pumps enable direct current injection into a closed‐loop superconducting coil without any electrical contact.In this work,the process of charging a coil by a self‐regulating HTS flux pump is examined in detail by numerical modeling.The proposed model combines an H‐formulation finite element method(FEM)model with an electrical circuit,enabling a comprehensive evaluation of the overall performance of self‐regulating HTS flux pumps while accurately capturing local effects.The results indicate that the proposed model can capture all the critical features of a self‐regulating HTS flux pump,including superconducting properties and the impact of the secondary resistance.When the numerical results are compared to the experimental data,the presented model is found to be acceptable both qualitatively and quantitatively.Based on this model,we have demonstrated how the addition of a milliohm range,normal‐conducting secondary resistance in series with the charging loop can improve the charging process.In addition,its impact on the charging performance is revealed,including the maximum achievable current,charging speed,and the generated losses.The modeling approach employed in this study can be generalized to the optimization and design of various types of flux pumps,potentially expediting their practical application.展开更多
TSR is an interaction between sulfate and hydrocarbons, occurring widely in carbonate reservoirs. Because this process can produce a large amount of noxious acidic gases like H2S, it has drawn seri- ous concern recent...TSR is an interaction between sulfate and hydrocarbons, occurring widely in carbonate reservoirs. Because this process can produce a large amount of noxious acidic gases like H2S, it has drawn seri- ous concern recently. This paper reports an experiment that simulated an interaction between different minerals and hydrocarbon fluids under different temperature and time using a confined gold-tube system. The results showed that the main mineral that initiates TSR is MgSO4, and adding a certain amount of NaCl into the reactive system can also promote TSR and yield more H2S. The H2S produced in TSR is an important incentive for the continuous oxidative degradation of crude oils. For instance, the yield of oil-cracking gases affected by TSR was twice of that not affected by TSR while the yield of TSR-affected methane was even higher, up to three times of that unaffected by TSR. The carbon iso- topes of wet gases also became heavier. All of the above illustrated that TSR obviously motivates the oxidative degradation of crude oils, which makes the gaseous hydrocarbon generation sooner and increases the gas dryness as well. The study on this process is important for understanding the TSR mechanism and the mechanism of natural gas generation in marine strata.展开更多
Thermochemical sulfate reduction (TSR) in geological deposits can account for the accumulation of H2S in deep sour gas reservoirs. In this paper, thermal simulation experiments on the reaction of CH4-CaSO4 were carri...Thermochemical sulfate reduction (TSR) in geological deposits can account for the accumulation of H2S in deep sour gas reservoirs. In this paper, thermal simulation experiments on the reaction of CH4-CaSO4 were carried out using an autoclave at high temperatures and high pressures. The products were characterized with analytical methods including carbon isotope analysis. It is found that the reaction can proceed to produce H2S, H2O and CaCO3 as the main products. Based on the experimental results, the carbon kinetic isotope fractionation was investigated, and the value of Ki (kinetic isotope effect) was calculated. The results obtained in this paper can provide useful information to explain the occurrence of H2S in deep carbonate gas reservoirs.展开更多
Molecular dynamics （MD） simulation was performed to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[Al] ZSM-5 at 300 K. The resuits show that the interaction between ethe...Molecular dynamics （MD） simulation was performed to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[Al] ZSM-5 at 300 K. The resuits show that the interaction between ethene molecule and orthorhombic MFI is the strongest.Ethene molecules possess relatively low energy in the lattice of orthorhombic MFI. The existence of Al and Brnsted H atoms in the framework of H[AI]ZSM-5 can lower the energy of adsorbed ethene molecules. At the edges of intersections of channels, especially those near Al sites,ethene molecules are polarized most. Ethene molecules prefer the locations at the centers of channel intersections. The diffusion coefficients of ethene in the lattices of orthorhombic, monoclinic MFI and H[AI]ZSM-5 are 2.7 x 10<sup>-9</sup>, 2.1 x l0<sup>-9</sup>, 1.6 x 10<sup>-9</sup> m<sup>2</sup>·s<sup>-1</sup>, respectively. The infrared spectrum of ethene in the framework of H[Al] ZSM-5 shows five vibration peaks (v<sub>10</sub>,v<sub>7</sub>, v<sub>12</sub>, v<sub>11</sub> and V<sub>9</sub>), which is consistent with the experimental result.展开更多
文摘Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.
基金supported by the National Magnetic Confinement Fusion Science Program of China(Nos.2013GB111005,2012GB105001,2011GB105004)National Natural Science Foundation of China(No.10875037)
文摘Transport simulation of ECRH H-mode experiments on HL-2A tokamak is carried out using ONETWO code, the GLF23 and PEDESTAL models, along with TORAY code for ECRH. It is found that the initial electron and ion temperature profiles affect L-H transition significantly, and larger initial temperature gradient at the edge plasma benefits the transition. The simulation results show that it is possible to achieve ECRH H-mode with appropriate initial electron and ion temperature profiles under present discharge conditions on HL-2A tokamak. In addition, the pedestal density, electron temperature and pedestal width are predicted, and the evolutions of electron and ion temperature profile are calculated.
基金supported by the National Basic Research Program of China (Grant Nos. 2011CBA00705, 2011CBA00706, and 2011CBA00707)the Natural Science Foundation of Tianjin City, China (Grant No. 12JCQNJC01000)the Fundamental Research Funds for the Central Universities of China (Grant No. 65012371)
文摘In this paper, a-Si：H/a-SiGe：H/μc-SiGe：H triple-junction solar cell structure is proposed. By the analyses of mi- croelectronic and photonic structures （AMPS-1D） and our TRJ-F/TRJ-M/TRJ-B tunneling-recombination junction （TRJ） model, the most preferably combined bandgap for this structure is found to be 1.85 eV/1.50 eV/1.0 eV. Using more realistic material properties, optimized thickness combination is investigated. Along this direction, a-Si：H/a-SiGe：H/μc-SiGe：H triple cell with an initial efficiency of 12.09% （Voc = 2.03 V, FF = 0.69, Jsc = 8.63 mA/cm^2, area = 1 cm^2） is achieved in our laboratory.
文摘This paper is a case study of the production line at an automotive ancillary manufacturing plant. At first, the production line is studied for possible areas of improvement. Time study data are collected for each process and the best set-up is calculated to make the plant leaner. Furthermore, suggestions are made to procure machines from the market that make the plant leaner and more efficient. To make the suggestions indubitable, a time study calculation is done for the new machine layout.
文摘A comparative molecular dynamics (MD) simulation study was performed on the p53 oncoprotein to investigate the effect of the Arg273His (R273H) mutation on the p53→DNA Binding Domain (DBD). The two p53 dimer structures of the wild-type and mutant Arg273His (R273H) were simulated with the same thermodynamic and environmental parameters. The obtained results demonstrate that the induced Arg273His mutation has a considerable effect on the p53→DNA close contact interaction and changes the picture of hydrogen formation. The Arg273His mutation, in some cases, destroys the existing native hydrogen bond, but, in other cases, forms a strong p53→DNA hydrogen bond, which is not proper for the native protein. The MD simulation results illustrate some molecular mechanism of the conformational changes of the Arg273His key amino acid residue in the p53→DNA binding domain, which might be important for the understanding of the physiological functioning of the p53 protein and the origin of cancer.
文摘In this present study, we predicted the neutralizing epitope of a modeled H5N1 hemagglutinin 1046T when interacted with a modeled monoclonal antibody variable fragment 8H5Fv using molecular dynamics simulation. Following the production run of the molecular dynamics simulation, we observed the average change of solvent accessible surface of the antigen alongside the formation of hydrogen bonds between the two structures during the simulation. Based on the acquired data, we predicted the neutralizing epitope of the 1046T antigen to be consisted of residues Asp 84, Glu85, Phe86, Ile87, Asn88, Val89, Pro90, Ile132, Ser136, Val147, Pro152, Tyr153, Leu154, Arg161, and Tyr268. By calculating the RMSD of the Cα backbone chain of the complex during the simulation we found the structure to be generally stable suggesting a well maintained steric hindrance, while RMSD calculation of the predicted neutralizing epitope backbone suggests the stability of the neutralizing epitope itself.
文摘Nowadays in China, as the economic reform goes further and the central government increasingly demands for raising productivity, more and more state-owned factories begin to turn their heads back to problems arising from their production systems. With the co-operation of Tianjin Diesel Engine Factory, we conducted a simulation study on its diesel engine assembly line, using GPSS as our major simulation language tool. This paper describes the model we constructed, simulation experiments we made on the model, and some conclusions we drew from the simulation study.
基金National Key R&D Program of China(Grant No.2019YFB2004700)State Key Laboratory of High Performance Complex Manufacturing of China(Grant No.ZZYJKT2019-08)China Postdoctoral International Exchange Program(Grant No.140050004).
文摘The considerable heat treatment induced runout value in the end face of the automobile main reducer gear is always dimensionally out of tolerance.It directly affects the dimensional accuracy,the grade of carburized and hardened gears,and the post-quenching manufacturing costs.In this study,three dimensional numerical models were developed to simulate the carburizing-quenching process of gear based on the multi-field coupling theory using DEFORM software.The results indicated that the ununiform cooling rate of the gear caused by the asymmetry of the web structure would result in the ununiform distribution of martensite,leading to the large runout value at the end face of the gear.Therefore,a novel method was proposed to minimize the heat treatment induced runout value.It was found that the heat treatment induced runout value could be effectively controlled by the addition of a compensation ring and the support of a rod structure.Further experiments showed that the average runout value of the gear end face before and after the proposed heat treatment method were about 0.023 mm and 0.059 mm respectively,which was in good agreement with the simulated results.The novel approach proposed in this study led to a reduction of the gear runout value by 70.0%‒76.9%compared to that of the original heat treatment process,which may serve as a practical and economical way to predict and minimize the heat treatment induced distortion in drive gear.
文摘Based on the local equilibrium assumption, coarsening behavior of M23C6 carbide at 700℃ in H13 steel was simulated by DICTRA software. The results from the calculations were compared with transmission electron microscopy （TEM） observations. The results show the interracial energy for M23C6 in H13 steel at 700℃ is thus probably 0.7J·m^-2, which fits the experiments well. The influence of composition and temperature on the coarsening rate was also investigated by simulations. Simulations show a decrease in the coarsening rate when V/Mo ratio is increased, while the coarsening rate increases with increasing temperature.
文摘The sound generated by a NACA0012 airfoil in the wake of a rod is numerically simulated by two approaches, one is the large eddy simulation （LES） with the FW-H acoustic analogy and the other is the LES with the Powell vortex sound theory, in order to compare the accuracies of their predictions. The vortical structures around the rod-airfoil are computed by the LES and captured by the vortex identification （Q）. The acoustic predictions are verified by the measurements. It is shown that the computed results by the two hybrid approa- ches （LES and FW-H, LES and Powell） are very similar. Both are shown to be satisfactory in the prediction of the noise generated by an unsteady flow. Subsequently, the numerical simulations of the wall pressure fluctuations and the flow-induced noise of a NACA0015 airfoil are made by the two hybrid approaches. At two angles of attack （ 0~ and 8~ ）, the wall pressure fluctuations of the NACA0015 airfoil are computed. The obtained power spectra of the wall pressure fluctuations are analyzed and compared with the measured data. And the vortical structures around the airfoil at two angles of attack are simulated and analyzed. After that, the flow induced noises of the NACA0015 airfoil at two angles of attack are predicted by the two hybrid approaches （LES and FW-H, LES and Powell）. The radiated sound spectra are analyzed and compared with the experimental data. Comparisons show that both are robust, credible and satisfactory in the numerical prediction of the flow induced noise. All numerical simulations are carried out by parallel processing in the Wuxi supercomputing center.
文摘Self‐regulating high‐temperature superconducting(HTS)flux pumps enable direct current injection into a closed‐loop superconducting coil without any electrical contact.In this work,the process of charging a coil by a self‐regulating HTS flux pump is examined in detail by numerical modeling.The proposed model combines an H‐formulation finite element method(FEM)model with an electrical circuit,enabling a comprehensive evaluation of the overall performance of self‐regulating HTS flux pumps while accurately capturing local effects.The results indicate that the proposed model can capture all the critical features of a self‐regulating HTS flux pump,including superconducting properties and the impact of the secondary resistance.When the numerical results are compared to the experimental data,the presented model is found to be acceptable both qualitatively and quantitatively.Based on this model,we have demonstrated how the addition of a milliohm range,normal‐conducting secondary resistance in series with the charging loop can improve the charging process.In addition,its impact on the charging performance is revealed,including the maximum achievable current,charging speed,and the generated losses.The modeling approach employed in this study can be generalized to the optimization and design of various types of flux pumps,potentially expediting their practical application.
基金the National Natural Science Foundation of China (Grant No. 40602016)the Project of CNPC Technology Innovation
文摘TSR is an interaction between sulfate and hydrocarbons, occurring widely in carbonate reservoirs. Because this process can produce a large amount of noxious acidic gases like H2S, it has drawn seri- ous concern recently. This paper reports an experiment that simulated an interaction between different minerals and hydrocarbon fluids under different temperature and time using a confined gold-tube system. The results showed that the main mineral that initiates TSR is MgSO4, and adding a certain amount of NaCl into the reactive system can also promote TSR and yield more H2S. The H2S produced in TSR is an important incentive for the continuous oxidative degradation of crude oils. For instance, the yield of oil-cracking gases affected by TSR was twice of that not affected by TSR while the yield of TSR-affected methane was even higher, up to three times of that unaffected by TSR. The carbon iso- topes of wet gases also became heavier. All of the above illustrated that TSR obviously motivates the oxidative degradation of crude oils, which makes the gaseous hydrocarbon generation sooner and increases the gas dryness as well. The study on this process is important for understanding the TSR mechanism and the mechanism of natural gas generation in marine strata.
文摘Thermochemical sulfate reduction (TSR) in geological deposits can account for the accumulation of H2S in deep sour gas reservoirs. In this paper, thermal simulation experiments on the reaction of CH4-CaSO4 were carried out using an autoclave at high temperatures and high pressures. The products were characterized with analytical methods including carbon isotope analysis. It is found that the reaction can proceed to produce H2S, H2O and CaCO3 as the main products. Based on the experimental results, the carbon kinetic isotope fractionation was investigated, and the value of Ki (kinetic isotope effect) was calculated. The results obtained in this paper can provide useful information to explain the occurrence of H2S in deep carbonate gas reservoirs.
文摘Molecular dynamics （MD） simulation was performed to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[Al] ZSM-5 at 300 K. The resuits show that the interaction between ethene molecule and orthorhombic MFI is the strongest.Ethene molecules possess relatively low energy in the lattice of orthorhombic MFI. The existence of Al and Brnsted H atoms in the framework of H[AI]ZSM-5 can lower the energy of adsorbed ethene molecules. At the edges of intersections of channels, especially those near Al sites,ethene molecules are polarized most. Ethene molecules prefer the locations at the centers of channel intersections. The diffusion coefficients of ethene in the lattices of orthorhombic, monoclinic MFI and H[AI]ZSM-5 are 2.7 x 10<sup>-9</sup>, 2.1 x l0<sup>-9</sup>, 1.6 x 10<sup>-9</sup> m<sup>2</sup>·s<sup>-1</sup>, respectively. The infrared spectrum of ethene in the framework of H[Al] ZSM-5 shows five vibration peaks (v<sub>10</sub>,v<sub>7</sub>, v<sub>12</sub>, v<sub>11</sub> and V<sub>9</sub>), which is consistent with the experimental result.
