Using self-consistent field and density functional theories, we investigate the self-assembly behavior of asymmetric dimer particles in a supported AB block copolymer bilayer. Asymmetric dimer particles are amphiphili...Using self-consistent field and density functional theories, we investigate the self-assembly behavior of asymmetric dimer particles in a supported AB block copolymer bilayer. Asymmetric dimer particles are amphiphilic molecules composed by two different spheres. One prefers to A block of copolymers and the other likes B block when they are introduced into the copolymer bilayer. The two layer structure of the dimer particles is formed within the bilayer. Due to the presence of the substrate surface, the symmetry of the two leaflets of the bilayer is broken, which may lead to two different layer structures of dimer particles within each leaflet of the bilayer. With the increasing concentration of the asymmetric dimer particles, in-plane structure of the dimer particles undergoes sparse square, hexagonal, dense square, and cylindrical structures. In a further condensed packing, a bending cylindrical structure comes into being. Here we verify that the entropic effect of copolymers, the enthalpy of the system and the steric repulsion of the dimer particles are three important factors determing the self-assembly of dimer particles within the supported copolymer bilayer.展开更多
Based on the potential-hybrid/mixed finite element scheme, 4-node quadrilateral plate-bending elements MP4, MP4a and cylindrical shell element MCS4 are derived with, the inclusion of splitting rotations. All these ele...Based on the potential-hybrid/mixed finite element scheme, 4-node quadrilateral plate-bending elements MP4, MP4a and cylindrical shell element MCS4 are derived with, the inclusion of splitting rotations. All these elements demonstrate favorable convergence behavior over the existing counterparts, free from spurious kinematic mode's and do not exhibit locking phenomenon in thin platef shell limit. Inter-connections between the existing modified variational functionals for the use of formulating C0-and C1-continuous elements are also indicated. Important particularizations of the present scheme include Prathop's consistent field formulation, the RIT/SRIT-compatible displacement model and so on.展开更多
Combining self-consistent-field theory and density-functional theory, we systematically study the deformation of copolymer micelles induced by the presence of amphiphilic dimer particles. Due to the amphiphilic nature...Combining self-consistent-field theory and density-functional theory, we systematically study the deformation of copolymer micelles induced by the presence of amphiphilic dimer particles. Due to the amphiphilic nature, dimer particles tend to accumulate onto the interface of the copolymer micelle. With increasing concentration of the symmetric dimer particles, which are made of two identical spherical particles, the micelle deforms from the initial sphere to ellipse, dumbbell, and finally separates into two micelles. Furthermore, asymmetric dimer particles, composed by two particles with different sizes, are considered to investigate the influence of geometry of dimer particles on the deformation of the micelle. It is found that the micelle inclines to deform into dumbbell due to the additional curvature originating in the gathering of asymmetric dimer particles onto the interface of the micelle. The present study on the deformation of micelles is useful to understand the possible shape variation in the course of cell division/fusion.展开更多
Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic stat...Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions.展开更多
基金This work is supported by the National Natural Science Foundation of China （No.10804045）.
文摘Using self-consistent field and density functional theories, we investigate the self-assembly behavior of asymmetric dimer particles in a supported AB block copolymer bilayer. Asymmetric dimer particles are amphiphilic molecules composed by two different spheres. One prefers to A block of copolymers and the other likes B block when they are introduced into the copolymer bilayer. The two layer structure of the dimer particles is formed within the bilayer. Due to the presence of the substrate surface, the symmetry of the two leaflets of the bilayer is broken, which may lead to two different layer structures of dimer particles within each leaflet of the bilayer. With the increasing concentration of the asymmetric dimer particles, in-plane structure of the dimer particles undergoes sparse square, hexagonal, dense square, and cylindrical structures. In a further condensed packing, a bending cylindrical structure comes into being. Here we verify that the entropic effect of copolymers, the enthalpy of the system and the steric repulsion of the dimer particles are three important factors determing the self-assembly of dimer particles within the supported copolymer bilayer.
文摘Based on the potential-hybrid/mixed finite element scheme, 4-node quadrilateral plate-bending elements MP4, MP4a and cylindrical shell element MCS4 are derived with, the inclusion of splitting rotations. All these elements demonstrate favorable convergence behavior over the existing counterparts, free from spurious kinematic mode's and do not exhibit locking phenomenon in thin platef shell limit. Inter-connections between the existing modified variational functionals for the use of formulating C0-and C1-continuous elements are also indicated. Important particularizations of the present scheme include Prathop's consistent field formulation, the RIT/SRIT-compatible displacement model and so on.
基金financially supported by the National Natural Science Foundation of China(No.10804045)
文摘Combining self-consistent-field theory and density-functional theory, we systematically study the deformation of copolymer micelles induced by the presence of amphiphilic dimer particles. Due to the amphiphilic nature, dimer particles tend to accumulate onto the interface of the copolymer micelle. With increasing concentration of the symmetric dimer particles, which are made of two identical spherical particles, the micelle deforms from the initial sphere to ellipse, dumbbell, and finally separates into two micelles. Furthermore, asymmetric dimer particles, composed by two particles with different sizes, are considered to investigate the influence of geometry of dimer particles on the deformation of the micelle. It is found that the micelle inclines to deform into dumbbell due to the additional curvature originating in the gathering of asymmetric dimer particles onto the interface of the micelle. The present study on the deformation of micelles is useful to understand the possible shape variation in the course of cell division/fusion.
文摘Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions.
