The self-assembly of the linear rod-coil multiblock copolymers is studied by applying self-consistent-field lattice techniques in a three-dimensional （3D） space. Compared to the copolymer with one rod, the copolymer...The self-assembly of the linear rod-coil multiblock copolymers is studied by applying self-consistent-field lattice techniques in a three-dimensional （3D） space. Compared to the copolymer with one rod, the copolymer with more rods （mrod≥ 2） exhibits rich order-order phase transitions with increasing temperature, where the ordered morphology changes from strips to perforated lamellae and finally to lamellae. In addition, taking the copolymer with mrod = 2 as a representative, we fiarther study the effects of the volume fractions of the rods, the spacer coils and the end coils on the phase behaviors respectively, by which the detailed self-assembled mechanism of the linear rod-coil multiblock copolymers is revealed. Our results are expected to provide guidance for the design of the rod-coil materials.展开更多
High pressure investigations of matter involve the study of strong shock wave dynamics within the materials which gives rise to many thermal effects leading to dissociation of molecules,ionization of atoms,and radiati...High pressure investigations of matter involve the study of strong shock wave dynamics within the materials which gives rise to many thermal effects leading to dissociation of molecules,ionization of atoms,and radiation emission,etc.The response of materials experiencing a strong shock can be determined by its shock Hugoniot calculations which are frequently applied in numerical and experimental studies in inertial confinement fusion,laboratory astrophysical plasma,etc.These studies involve high energy density plasmas in which the radiation plays an important role in determining the energy deposition and maximum compressibility achieved by the shock within material.In this study,we present an investigation for the effect of radiation pressure on the maximum compressibility of the material using shock Hugoniot calculations.In shock Hugoniot calculations,an equation of state(EOS)is developed in which electronic contributions for EOS calculations are taken from an improved screened hydrogenic model with−l splitting(I-SHML)[High Energy Density Physics(2018)2648]under local thermodynamic equilibrium(LTE)conditions.The thermal ionic part calculations are adopted from the state of the art Cowan model while the cold ionic contributions are adopted from the scaled binding energy model.The Shock Hugoniot calculations are carried out for sodium and iron plasmas and our calculated results show excellent agreement with published results obtained by using either sophisticated self-consistent models or the first principle study.展开更多
The topic of self-assembly of cylinder-forming diblock copolymers （DBCPs） under spherical shell confinement in different surface fields is explored using real-space self-consistent field theory calculations （SCFT）...The topic of self-assembly of cylinder-forming diblock copolymers （DBCPs） under spherical shell confinement in different surface fields is explored using real-space self-consistent field theory calculations （SCFT）. Using this approach we observed various microstructures of cylinder-forming DBCPs at different confinement dimensions and surface fields. From detailed searching for the microdomain morphologies, an obvious conclusion is that the interactions between the confinement surface and the polymers have a great effect on the self-assembly. Most of the microstructures are unique and not reported in bulk or under planar and cylindrical confinements.展开更多
The necessary condition established in Part I of this paper for the global maximizers of the maximization problem max V tr（VTAV）/tr（VTBV）＋tr（VTCV）over the Stiefel manifold{V∈Rm×l ｜VTV=Il}（l〈m）,natural...The necessary condition established in Part I of this paper for the global maximizers of the maximization problem max V tr（VTAV）/tr（VTBV）＋tr（VTCV）over the Stiefel manifold{V∈Rm×l ｜VTV=Il}（l〈m）,naturally leads to a self-consistent-field（SCF）iteration for computing a maximizer.In this part,we analyze the global and local convergence of the SCF iteration,and show that the necessary condition for the global maximizers is fulfilled at any convergent point of the sequences of approximations generated by the SCF iteration.This is one of the advantages of the SCF iteration over optimization-based methods.Preliminary numerical tests are reported and show that the SCF iteration is very efficient by comparing with some manifold-based optimization methods.展开更多
A cluster model is used to calculate electron energy-loss fine structures in crystal. The multiple-scattering self-consistent-field method is employed in the calculation. Our theoretical results of N near K-edge energ...A cluster model is used to calculate electron energy-loss fine structures in crystal. The multiple-scattering self-consistent-field method is employed in the calculation. Our theoretical results of N near K-edge energy loss fine structures in hexagonal GaN crystal are in good agreement with the experimental spectra. Future possible experiments in energy-filtered transmission electron microscopy (EFTEM) are discussed and proposed because our theoretical work can provide clear assignments for transmitted electrons with different energy losses.展开更多
基金supported by the National Natural Science Foundation of China (Nos. 20804047, 20774096 and 20734003)Programs and the Fund for Creative Research Groups (No. 50921062)subsidized by the Special Funds for National Basic Research Program of China (Nos. 2009CB930100, 2010CB631100)
文摘The self-assembly of the linear rod-coil multiblock copolymers is studied by applying self-consistent-field lattice techniques in a three-dimensional （3D） space. Compared to the copolymer with one rod, the copolymer with more rods （mrod≥ 2） exhibits rich order-order phase transitions with increasing temperature, where the ordered morphology changes from strips to perforated lamellae and finally to lamellae. In addition, taking the copolymer with mrod = 2 as a representative, we fiarther study the effects of the volume fractions of the rods, the spacer coils and the end coils on the phase behaviors respectively, by which the detailed self-assembled mechanism of the linear rod-coil multiblock copolymers is revealed. Our results are expected to provide guidance for the design of the rod-coil materials.
文摘High pressure investigations of matter involve the study of strong shock wave dynamics within the materials which gives rise to many thermal effects leading to dissociation of molecules,ionization of atoms,and radiation emission,etc.The response of materials experiencing a strong shock can be determined by its shock Hugoniot calculations which are frequently applied in numerical and experimental studies in inertial confinement fusion,laboratory astrophysical plasma,etc.These studies involve high energy density plasmas in which the radiation plays an important role in determining the energy deposition and maximum compressibility achieved by the shock within material.In this study,we present an investigation for the effect of radiation pressure on the maximum compressibility of the material using shock Hugoniot calculations.In shock Hugoniot calculations,an equation of state(EOS)is developed in which electronic contributions for EOS calculations are taken from an improved screened hydrogenic model with−l splitting(I-SHML)[High Energy Density Physics(2018)2648]under local thermodynamic equilibrium(LTE)conditions.The thermal ionic part calculations are adopted from the state of the art Cowan model while the cold ionic contributions are adopted from the scaled binding energy model.The Shock Hugoniot calculations are carried out for sodium and iron plasmas and our calculated results show excellent agreement with published results obtained by using either sophisticated self-consistent models or the first principle study.
基金financially supported by the National Natural Science Foundation of China(Nos.20774066,20974081 and 20934004)the Ph.D.Programs Foundation of Ministry of Education of China(No.20090101110002)the Natural Science Foundation of Zhejiang Province(No.Y4080098)
文摘The topic of self-assembly of cylinder-forming diblock copolymers （DBCPs） under spherical shell confinement in different surface fields is explored using real-space self-consistent field theory calculations （SCFT）. Using this approach we observed various microstructures of cylinder-forming DBCPs at different confinement dimensions and surface fields. From detailed searching for the microdomain morphologies, an obvious conclusion is that the interactions between the confinement surface and the polymers have a great effect on the self-assembly. Most of the microstructures are unique and not reported in bulk or under planar and cylindrical confinements.
基金Acknowledgements The first author was supported by National Natural Science Foundation of China(Grant Nos.11101257 and 11371102)the Basic Academic Discipline Program,the 11th Five Year Plan of 211 Project for Shanghai University of Finance and Economics+1 种基金supported by National Science Foundation of USA(Grant Nos.1115834and 1317330)a Research Gift Grant from Intel Corporation
文摘The necessary condition established in Part I of this paper for the global maximizers of the maximization problem max V tr（VTAV）/tr（VTBV）＋tr（VTCV）over the Stiefel manifold{V∈Rm×l ｜VTV=Il}（l〈m）,naturally leads to a self-consistent-field（SCF）iteration for computing a maximizer.In this part,we analyze the global and local convergence of the SCF iteration,and show that the necessary condition for the global maximizers is fulfilled at any convergent point of the sequences of approximations generated by the SCF iteration.This is one of the advantages of the SCF iteration over optimization-based methods.Preliminary numerical tests are reported and show that the SCF iteration is very efficient by comparing with some manifold-based optimization methods.
基金the National Natural Science Foundation of China ( Grant Nos.19874035, 59831020, 19734030), National 973 Project, National 863 Program, Climbing Project, The Ministry of Science and Technology of China, National High-Tec ICF Committee, the Ministry of
文摘A cluster model is used to calculate electron energy-loss fine structures in crystal. The multiple-scattering self-consistent-field method is employed in the calculation. Our theoretical results of N near K-edge energy loss fine structures in hexagonal GaN crystal are in good agreement with the experimental spectra. Future possible experiments in energy-filtered transmission electron microscopy (EFTEM) are discussed and proposed because our theoretical work can provide clear assignments for transmitted electrons with different energy losses.
