Density functional theory is used to describe the phase behaviors of rigid molecules. The construc- tion of the kernel function is discussed. Excluded-volume potential is calculated for two types of molecules with C2v...Density functional theory is used to describe the phase behaviors of rigid molecules. The construc- tion of the kernel function is discussed. Excluded-volume potential is calculated for two types of molecules with C2v symmetry. Molecular symmetries lead to the symmetries of the kernel function and the density function, enabling a reduction of configuration space. By approximating the kernel function with a polynomial, the system can be fully characterized by some moments corresponding to the form of the kernel function. The symmetries of the kernel function determine the form of the polynomial, while the coefficients are determined by the tem- perature and molecular parameters. The analysis of the impact of coefficients helps us to choose independent variables in the moments as order parameters. Combining the analysis and some simulation results, we propose a minimal set of order parameters for bent-core molecules.展开更多
基金supported by National Natural Science Foundation of China(Grant Nos.50930003 and 21274005)
文摘Density functional theory is used to describe the phase behaviors of rigid molecules. The construc- tion of the kernel function is discussed. Excluded-volume potential is calculated for two types of molecules with C2v symmetry. Molecular symmetries lead to the symmetries of the kernel function and the density function, enabling a reduction of configuration space. By approximating the kernel function with a polynomial, the system can be fully characterized by some moments corresponding to the form of the kernel function. The symmetries of the kernel function determine the form of the polynomial, while the coefficients are determined by the tem- perature and molecular parameters. The analysis of the impact of coefficients helps us to choose independent variables in the moments as order parameters. Combining the analysis and some simulation results, we propose a minimal set of order parameters for bent-core molecules.
