From microscopic theory to macroscopic theory -- symmetries and order parameters of rigid molecules
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Abstract: 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.
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Cites work
- scientific article; zbMATH DE number 236540 (Why is no real title available?)
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Cited in
(11)- On a molecular based Q-tensor model for liquid crystals with density variations
- Classifying local anisotropy formed by rigid molecules: symmetries and tensors
- Quasi-entropy by log-determinant covariance matrix and application to liquid crystals
- Rigorous biaxial limit of a molecular-theory-based two-tensor hydrodynamics
- Modelling and computation of liquid crystals
- Global well-posedness for the dynamical \(Q\)-tensor model of liquid crystals
- From microscopic theory to macroscopic theory: a systematic study on modeling for liquid crystals
- A Tensor Model for Nematic Phases of Bent-Core Molecules Based on Molecular Theory
- The excluded volume of two-dimensional convex bodies: shape reconstruction and non-uniqueness
- Insights into associating fluid properties and microstructure from classical density functional theory
- Frame Hydrodynamics of Biaxial Nematics from Molecular-Theory-Based Tensor Models
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