The results obtained from the research on the behaviour of fences (solid and porous) in the protection against particulated material emission to the atmosphere from open storage piles,are presented. This research was ...The results obtained from the research on the behaviour of fences (solid and porous) in the protection against particulated material emission to the atmosphere from open storage piles,are presented. This research was carried out through computational fluid dynamics (CFD) simulation by software Ansys CFX-10.0 in 3D,with K-epsilon being considered in the turbulence model. The efficiency of the use of porous fences as a protection against the wind flow,which interacts with an open storage pile,is shown. The use of these fences (when porosity is ε=30%) allows the reduction of wind flow velocity which interacts with the pile in comparison with the case of no use of fences (when porosity is 100%). In addition,the use of porous fences makes the velocity vortex,which is formed between the solid fence (ε=0%) and the pile,disappear,reducing the particle emission to the atmosphere by 78%.展开更多
The findings were presented from laboratory investigations on the hydrate formation and dissociation processes employed to recover methane from coal mine gas.The separation process of coal mine methane(CMM) was carrie...The findings were presented from laboratory investigations on the hydrate formation and dissociation processes employed to recover methane from coal mine gas.The separation process of coal mine methane(CMM) was carried out at 273.15K under 4.00 MPa.The key process variables of gas formation rate,gas volume stored in hydrate and separation concentration were closely investigated in twelve THF-SDS-sponge-gas systems to verify the sponge effect in these hydrate-based separation processes.The gas volume stored in hydrate is calculated based on the measured gas pressure.The CH4 mole fraction in hydrate phase is measured by gas chromatography to confirm the separation efficiency.Through close examination of the overall results,it was clearly verified that sponges with volumes of 40,60 and 80 cm 3 significantly increase gas hydrate formation rate and the gas volume stored in hydrate,and have little effect on the CH4 mole fraction in hydrate phase.The present study provides references for the application of the kinetic effect of porous sponge media in hydrate-based technology.This will contribute to CMM utilization and to benefit for local and global environment.展开更多
By considering the fluctuation of grand potential f~ around equilibrium with respect to small one-particle density fluctuations δpα（r→）, the phase instability of restricted primitive model （RPM） of ionic system...By considering the fluctuation of grand potential f~ around equilibrium with respect to small one-particle density fluctuations δpα（r→）, the phase instability of restricted primitive model （RPM） of ionic systems is investigated. We use the integral equation theory to calculate the direct correlation functions in the reference hypernetted chain approximation and obtain the spinodai line of RPM. Our anaiysis explicitly indicates that the gas-fluid phase instability is induced by k = 0 fluctuation mode, while the fluid-solid phase instability is related to k ≠ 0 fluctuation modes. The spinodai line is qualitatively consistent with the result of computer simulations by others.展开更多
In this paper, the structural parameters, and density of the states of TaB2 compound have been calculated, and investigated in hexagonal phase with P6/mmm space group. The calculations have been performed with ultra-s...In this paper, the structural parameters, and density of the states of TaB2 compound have been calculated, and investigated in hexagonal phase with P6/mmm space group. The calculations have been performed with ultra-soft pseudo-potential in the frame work of Density Functional Theory （DFT） by using the Quantum Espresso package. With respect to high quantity of bulk modulus, and low quantity of the volume it is being understood that this compound has a very hard structure. The figure of density of states shows that this compound is a kind of metal. The obtained results from this research have good accord with experimental results, and with the same researches.展开更多
In this work, the most detrimental missense mutations of aspartoacylase that cause Canavan's disease were identified computationally and the substrate binding efficiencies of those missense mutations were analyzed...In this work, the most detrimental missense mutations of aspartoacylase that cause Canavan's disease were identified computationally and the substrate binding efficiencies of those missense mutations were analyzed. Out of 30 missense mutations, I-Mutant 2.0, SIFT and PolyPhen programs identified 22 variants that were less stable, deleterious and damaging respectively. Subsequently, modeling of these 22 variants was performed to understand the change in their conformations with respect to the native aspartoacylase by computing their root mean squared deviation (RMSD). Furthermore, the native protein and the 22 mutants were docked with the substrate NAA (N-Acetyl-Aspartic acid) to explain the substrate binding efficiencies of those detrimental missense mutations. Among the 22 mutants, the docking studies identified that 15 mutants caused lower binding affinity for NAA than the native protein. Finally, normal mode analysis determined that the loss of binding affinity of these 15 mutants was caused by altered flexibility in the amino acids that bind to NAA compared with the native protein. Thus, the pre- sent study showed that the majority of the substrate-binding amino acids in those 15 mutants displayed loss of flexibility, which could be the theoretical explanation of decreased binding affinity between the mutant aspartoacylases and NAA.展开更多
基金the Spanish Ministry of Science and Education that granted these researches through the project CTM2005-00187/TECNO "Prediction Models and Prevention Systems in the Particle Atmospheric Pollution in an Industrial Environment" carried out at Oviedo University
文摘The results obtained from the research on the behaviour of fences (solid and porous) in the protection against particulated material emission to the atmosphere from open storage piles,are presented. This research was carried out through computational fluid dynamics (CFD) simulation by software Ansys CFX-10.0 in 3D,with K-epsilon being considered in the turbulence model. The efficiency of the use of porous fences as a protection against the wind flow,which interacts with an open storage pile,is shown. The use of these fences (when porosity is ε=30%) allows the reduction of wind flow velocity which interacts with the pile in comparison with the case of no use of fences (when porosity is 100%). In addition,the use of porous fences makes the velocity vortex,which is formed between the solid fence (ε=0%) and the pile,disappear,reducing the particle emission to the atmosphere by 78%.
基金Supported by the National Natural Science Foundation of China （50874040 50904026） the Scientific Research Fund of Heilongjiang Provincial Education Department （11551420）
文摘The findings were presented from laboratory investigations on the hydrate formation and dissociation processes employed to recover methane from coal mine gas.The separation process of coal mine methane(CMM) was carried out at 273.15K under 4.00 MPa.The key process variables of gas formation rate,gas volume stored in hydrate and separation concentration were closely investigated in twelve THF-SDS-sponge-gas systems to verify the sponge effect in these hydrate-based separation processes.The gas volume stored in hydrate is calculated based on the measured gas pressure.The CH4 mole fraction in hydrate phase is measured by gas chromatography to confirm the separation efficiency.Through close examination of the overall results,it was clearly verified that sponges with volumes of 40,60 and 80 cm 3 significantly increase gas hydrate formation rate and the gas volume stored in hydrate,and have little effect on the CH4 mole fraction in hydrate phase.The present study provides references for the application of the kinetic effect of porous sponge media in hydrate-based technology.This will contribute to CMM utilization and to benefit for local and global environment.
基金Supported by National Natural Science Foundation of China under Grant No.10325418
文摘By considering the fluctuation of grand potential f~ around equilibrium with respect to small one-particle density fluctuations δpα（r→）, the phase instability of restricted primitive model （RPM） of ionic systems is investigated. We use the integral equation theory to calculate the direct correlation functions in the reference hypernetted chain approximation and obtain the spinodai line of RPM. Our anaiysis explicitly indicates that the gas-fluid phase instability is induced by k = 0 fluctuation mode, while the fluid-solid phase instability is related to k ≠ 0 fluctuation modes. The spinodai line is qualitatively consistent with the result of computer simulations by others.
文摘In this paper, the structural parameters, and density of the states of TaB2 compound have been calculated, and investigated in hexagonal phase with P6/mmm space group. The calculations have been performed with ultra-soft pseudo-potential in the frame work of Density Functional Theory （DFT） by using the Quantum Espresso package. With respect to high quantity of bulk modulus, and low quantity of the volume it is being understood that this compound has a very hard structure. The figure of density of states shows that this compound is a kind of metal. The obtained results from this research have good accord with experimental results, and with the same researches.
文摘In this work, the most detrimental missense mutations of aspartoacylase that cause Canavan's disease were identified computationally and the substrate binding efficiencies of those missense mutations were analyzed. Out of 30 missense mutations, I-Mutant 2.0, SIFT and PolyPhen programs identified 22 variants that were less stable, deleterious and damaging respectively. Subsequently, modeling of these 22 variants was performed to understand the change in their conformations with respect to the native aspartoacylase by computing their root mean squared deviation (RMSD). Furthermore, the native protein and the 22 mutants were docked with the substrate NAA (N-Acetyl-Aspartic acid) to explain the substrate binding efficiencies of those detrimental missense mutations. Among the 22 mutants, the docking studies identified that 15 mutants caused lower binding affinity for NAA than the native protein. Finally, normal mode analysis determined that the loss of binding affinity of these 15 mutants was caused by altered flexibility in the amino acids that bind to NAA compared with the native protein. Thus, the pre- sent study showed that the majority of the substrate-binding amino acids in those 15 mutants displayed loss of flexibility, which could be the theoretical explanation of decreased binding affinity between the mutant aspartoacylases and NAA.
