A parallel arithmetic program for the molecular dynamics (MD) simulation study of a large sized system consisting of 50 000100 000 atoms of liquid metals is reformed, based on the cascade arithmetic program used for t...A parallel arithmetic program for the molecular dynamics (MD) simulation study of a large sized system consisting of 50 000100 000 atoms of liquid metals is reformed, based on the cascade arithmetic program used for the molecular dynamics simulation study of a small sized system consisting of 5001 000 atoms. The program is used to simulate the rapid solidification processes of liquid metal Al system. Some new results, such as larger clusters composed of more than 36 smaller clusters (icosahedra or defect icosahedra) obtained in the system of 50 000 atoms, however, the larger clusters can not be seen in the small sized system of 5001 000 atoms. On the other hand, the results from this simulation study would be more closed to the real situation of the system under consideration because the influence of boundary conditions is decreased remarkably. It can be expected that from the parallel algorithm combined with the higher performance super computer, the total number of atoms in simulation system can be enlarged again up to tens, even hundreds times in the near future.展开更多
A two-dimensional kinetic Monte-Carlo(KMC) method was used to approach the thickness distribution of large scale metallic sheet deposited by electron beam physical vapor deposition(EB-PVD) on rotating substrate. The K...A two-dimensional kinetic Monte-Carlo(KMC) method was used to approach the thickness distribution of large scale metallic sheet deposited by electron beam physical vapor deposition(EB-PVD) on rotating substrate. The KMC model involves incident atom attachment, adatom diffusion and adatom detachment. The effective deposition rate and effective incident angle along substrate radial were studied as influencing factors of sheet thickness distribution. The KMC simulation results indicate that incident angle is a very important factor to affect the sheet thickness distribution as well as theory deposition mass. The experiments results show that the KMC model can predict the thickness distribution of large scale sheet deposited by EB-PVD on rotating substrate.展开更多
In this work, some important factors such as ceramic shell strength, heat preservation temperature, standing time and withdrawal rate, which influence the formability of directionally solidified large-size blades of h...In this work, some important factors such as ceramic shell strength, heat preservation temperature, standing time and withdrawal rate, which influence the formability of directionally solidified large-size blades of heavy-duty gas turbine with the liquid metal cooling(LMC) process, were studied through the method of microstructure analysis combining. The results show that the ceramic shell with medium strength(the high temperature flexural strength is 8 MPa, the flexural strength after thermal shock resistance is 12 MPa and the residual flexural strength is 20 MPa) can prevent the rupture and runout of the blade. The appropriate temperature(1,520 ℃ for upper region and 1,500 ℃ for lower region) of the heating furnace can eliminate the wide-angle grain boundary, the deviation of grain and the run-out caused by the shell crack. The holding time after pouring(3-5 min) can promote the growth of competitive grains and avoid a great deviation of columnar grains along the crystal orientation <001>, resulting in a straight and uniform grain structure. In addition, to avoid the formation of wrinkles and to ensure a smooth blade surface, the withdrawal rate should be no greater than the growth rate of grain. It is also found that the dendritic space of the blade decreases with the rise of solidification rate, and increases with the enlarging distance between the solidification position and the chill plate.展开更多
The non-noble metal modified sulfated zirconia was found easy to deactivate.Herein,highly active and highly stable non-noble core-shell Ni-S_(2)O_(8)^(2−)/Al_(2)O_(3)@ZrO_(2) catalysts(Ni-SA@Z-x,x=Al content in wt%)ha...The non-noble metal modified sulfated zirconia was found easy to deactivate.Herein,highly active and highly stable non-noble core-shell Ni-S_(2)O_(8)^(2−)/Al_(2)O_(3)@ZrO_(2) catalysts(Ni-SA@Z-x,x=Al content in wt%)have been successfully prepared and investigated for n-pentane isomerization.The results showed that the core-shell Ni-SA@Z-30 provided a sustained high isopentane yield(63.1%)with little or no deactivation within 5000 min at a mild reaction pressure of 2.0 MPa,which can be attributed to the following factors:(i)carbon deposition was greatly suppressed by the large pore size and huge pore volume;(ii)the loss of sulfur entities was suppressed because the small and highly dispersed tetragonal ZrO_(2) particles can bond with the S species strongly;(iii)strong Brønsted acidity can be maintained well after the isomerization.The pore structures and acid nature of the core-shell Ni-SA@Z-x are entirely different from those of the normal structure Ni-S_(2)O_(8)^(2−)/ZrO_(2)-Al_(2)O_(3),even though the Al content and the compositions of the individual components are the same.The Al_(2)O_(3)cores endow the catalysts with high internal surface area and high mechanical strength.Meanwhile,the ZrO_(2) shell,which consists of more and smaller tetragonal ZrO_(2) particles because of the large surface area of the Al_(2)O_(3)core,promotes the formation of more stable sulfur species and stronger binding sites.展开更多
High interfacial energy Li^(0)-electrolyte interface contributes to larger Li^(0) nucleation embryos and a more stable interface,so the interfacial energy is essential for highly reversible Li^(0) deposition/stripping...High interfacial energy Li^(0)-electrolyte interface contributes to larger Li^(0) nucleation embryos and a more stable interface,so the interfacial energy is essential for highly reversible Li^(0) deposition/stripping.Herein,a high interfacial-energy artificial solid electrolyte interphase(SEI)with rich LiF embedded in lithiated poly-2-acrylamido-2-methylpropane sulfonic acid(PAMPS-Li)network is designed to realize favorable Li^(0) nucleation and rapid desolvation of Li+simultaneously.The Li-F bonds in LiF(001)exhibit stronger ion-dipole interactions with Li atoms,offering higher interfacial energies.When the growth surface energy and total interfacial energy of Li^(0) are balanced,the high interfacial energy SEI with abundant LiF can promote the formation of larger Li^(0) nucleation embryos.In addition,the PAMPS-Li with immobilized anions presents weaker interaction with Li^(0) and possesses higher polymer-Li interfacial energy,and its amide and sulfonic acid groups exhibit higher binding energies with Li^(+).Therefore,PAMPS-Li can easily promote the Li+to escape from the solvent sheath and weaken the desolvation energy barrier.The highly reversible Li^(0) deposition behavior with restricted side reactions is achieved based on the synergistic modification of high interfacial energy SEI with heterostructure.Most importantly,lifespan of multi-layered Li^(0) pouch cell(330 Wh kg-1)with a low N/P ratio(1.67)is over 100 cycles,verifying its potential practical application.展开更多
文摘A parallel arithmetic program for the molecular dynamics (MD) simulation study of a large sized system consisting of 50 000100 000 atoms of liquid metals is reformed, based on the cascade arithmetic program used for the molecular dynamics simulation study of a small sized system consisting of 5001 000 atoms. The program is used to simulate the rapid solidification processes of liquid metal Al system. Some new results, such as larger clusters composed of more than 36 smaller clusters (icosahedra or defect icosahedra) obtained in the system of 50 000 atoms, however, the larger clusters can not be seen in the small sized system of 5001 000 atoms. On the other hand, the results from this simulation study would be more closed to the real situation of the system under consideration because the influence of boundary conditions is decreased remarkably. It can be expected that from the parallel algorithm combined with the higher performance super computer, the total number of atoms in simulation system can be enlarged again up to tens, even hundreds times in the near future.
文摘A two-dimensional kinetic Monte-Carlo(KMC) method was used to approach the thickness distribution of large scale metallic sheet deposited by electron beam physical vapor deposition(EB-PVD) on rotating substrate. The KMC model involves incident atom attachment, adatom diffusion and adatom detachment. The effective deposition rate and effective incident angle along substrate radial were studied as influencing factors of sheet thickness distribution. The KMC simulation results indicate that incident angle is a very important factor to affect the sheet thickness distribution as well as theory deposition mass. The experiments results show that the KMC model can predict the thickness distribution of large scale sheet deposited by EB-PVD on rotating substrate.
基金financially supported by the National Science and Technology Major Project of High-end CNC Machine Tools and Basic Manufacturing Equipment(No.2017ZX04014001)
文摘In this work, some important factors such as ceramic shell strength, heat preservation temperature, standing time and withdrawal rate, which influence the formability of directionally solidified large-size blades of heavy-duty gas turbine with the liquid metal cooling(LMC) process, were studied through the method of microstructure analysis combining. The results show that the ceramic shell with medium strength(the high temperature flexural strength is 8 MPa, the flexural strength after thermal shock resistance is 12 MPa and the residual flexural strength is 20 MPa) can prevent the rupture and runout of the blade. The appropriate temperature(1,520 ℃ for upper region and 1,500 ℃ for lower region) of the heating furnace can eliminate the wide-angle grain boundary, the deviation of grain and the run-out caused by the shell crack. The holding time after pouring(3-5 min) can promote the growth of competitive grains and avoid a great deviation of columnar grains along the crystal orientation <001>, resulting in a straight and uniform grain structure. In addition, to avoid the formation of wrinkles and to ensure a smooth blade surface, the withdrawal rate should be no greater than the growth rate of grain. It is also found that the dendritic space of the blade decreases with the rise of solidification rate, and increases with the enlarging distance between the solidification position and the chill plate.
文摘The non-noble metal modified sulfated zirconia was found easy to deactivate.Herein,highly active and highly stable non-noble core-shell Ni-S_(2)O_(8)^(2−)/Al_(2)O_(3)@ZrO_(2) catalysts(Ni-SA@Z-x,x=Al content in wt%)have been successfully prepared and investigated for n-pentane isomerization.The results showed that the core-shell Ni-SA@Z-30 provided a sustained high isopentane yield(63.1%)with little or no deactivation within 5000 min at a mild reaction pressure of 2.0 MPa,which can be attributed to the following factors:(i)carbon deposition was greatly suppressed by the large pore size and huge pore volume;(ii)the loss of sulfur entities was suppressed because the small and highly dispersed tetragonal ZrO_(2) particles can bond with the S species strongly;(iii)strong Brønsted acidity can be maintained well after the isomerization.The pore structures and acid nature of the core-shell Ni-SA@Z-x are entirely different from those of the normal structure Ni-S_(2)O_(8)^(2−)/ZrO_(2)-Al_(2)O_(3),even though the Al content and the compositions of the individual components are the same.The Al_(2)O_(3)cores endow the catalysts with high internal surface area and high mechanical strength.Meanwhile,the ZrO_(2) shell,which consists of more and smaller tetragonal ZrO_(2) particles because of the large surface area of the Al_(2)O_(3)core,promotes the formation of more stable sulfur species and stronger binding sites.
基金supported by the National Natural Science Foundation of China(22109030 and 21875195)Guangdong Basic and Applied Basic Research Foundation(2019A1515111069 and 2021A1515010177)the Key Research and Development Program of Yunnan Province(202103AA080019)。
文摘High interfacial energy Li^(0)-electrolyte interface contributes to larger Li^(0) nucleation embryos and a more stable interface,so the interfacial energy is essential for highly reversible Li^(0) deposition/stripping.Herein,a high interfacial-energy artificial solid electrolyte interphase(SEI)with rich LiF embedded in lithiated poly-2-acrylamido-2-methylpropane sulfonic acid(PAMPS-Li)network is designed to realize favorable Li^(0) nucleation and rapid desolvation of Li+simultaneously.The Li-F bonds in LiF(001)exhibit stronger ion-dipole interactions with Li atoms,offering higher interfacial energies.When the growth surface energy and total interfacial energy of Li^(0) are balanced,the high interfacial energy SEI with abundant LiF can promote the formation of larger Li^(0) nucleation embryos.In addition,the PAMPS-Li with immobilized anions presents weaker interaction with Li^(0) and possesses higher polymer-Li interfacial energy,and its amide and sulfonic acid groups exhibit higher binding energies with Li^(+).Therefore,PAMPS-Li can easily promote the Li+to escape from the solvent sheath and weaken the desolvation energy barrier.The highly reversible Li^(0) deposition behavior with restricted side reactions is achieved based on the synergistic modification of high interfacial energy SEI with heterostructure.Most importantly,lifespan of multi-layered Li^(0) pouch cell(330 Wh kg-1)with a low N/P ratio(1.67)is over 100 cycles,verifying its potential practical application.
