1305.4726 (Jie Xu et al.)

From microscopic theory to macroscopic theory: symmetries and order
parameters of rigid molecules    [PDF]

Jie Xu, Pingwen Zhang

We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry. Molecular symmetries lead to the symmetries of G and density function f(P), enabling a reduction of configuration space. By approximating G with a polynomial, the system can be fully characterized by some moments corresponding to the form of G. The symmetries of G determine the form of the polynomial, while the coefficients are determined by temperature and molecular parameters. The analysis of the impact of coefficients helps us to choose independent variables in the moments as order parameters. Order parameters for bent-core molecules are predicted.

View original: http://arxiv.org/abs/1305.4726