Comparison between experimental 34 and simulated density as a function of temperature. is the percent deviation of the simulated density from the experimental value. Vertical dashed lines represent the experimental transition temperatures T SmN and T NI .
Histograms of the instantaneous values of nematic order parameter P 2(t) for all the configurations obtained in each temperature production run.
Variation of the 8CB dipole orientational correlation functions G 1(r), G 2(r) and of the radial distribution of centers of charge, g 0(r) for samples at 304, 311, and 316 K (representing the smectic, nematic, and isotropic phases, respectively).
The typical positional and orientational arrangement of neighbouring molecules belonging to two different sublayers in the SmA d phase. d is the layer spacing and ε = d − 2λ is the interdigitation. The center of charge, which turns out to be pretty conformation independent, is located on the red colored carbon atom.
The density autocorrelation g(z 12) for systems a, b, c, and d.
Density correlation g(z 12) along the z axis for samples at 304, 311, and 316 K (representing the smectic, nematic, and isotropic phases, respectively).
Comparison of up and down two particle autocorrelation function g ±(z 12) with the one of the whole sample g(z 12) for system a. Here g −(z 12) is a best fit function to the actual one which has been shifted of λ so that it yields the total g(z 12) when combined with g +(z 12) (see Eq. (15) ).
Layer interdigitation in system c (replicated twice along x, y, and z axes). Red and blue colors represent parallel (“up”) and antiparallel (“down”) molecules.
Arrhenius plot of simulation-rescaled and experimental 58 diffusion coefficients. Green filled symbols represent experimental values, blue empty symbols represent rescaled values from simulations, orange empty symbols represent values calculated with CM model. Dashed lines correspond to experimental transition temperatures.
Simulated values with respect to the temperature of: positional order parameter and layer spacing from method I: (τ1) I , d; positional order parameters and layer spacing from method II: (τ1) II , II and d gz ; shift between up and down sublayers λ; sublayer interdigitation ɛ; experimental layer spacing d exp .
Comparison of the positional order parameter τ1, the layer spacing d and second rank orientational order parameter ⟨P 2⟩ from the most recent computational and experimental work available in literature. All atom, core, and N atoms refer to computations run on all atoms, on the phenyl core, and on the nitrogen atom only, respectively.
Mixed order parameters p L; n compared to the products of the average order parameters ⟨P L ⟩τ n . The positional term τ n and the layer spacing d were computed according to procedure described in Appendix A (method I).
Simulated values with respect to the temperature of: mass density ρ – nematic order parameter ⟨P 2⟩ – average value of the length to breadth molecular aspect ratio l/w, calculated from the dimensions of the minimal rectangular box containing the molecule rotated in its inertial frame 1 – diffusion coefficients in 10−10 m2/s: isotropic coefficient D iso , rescaled isotropic coefficient D iso, r , parallel coefficient from rescaled isotropic through CM model D ∥, CM , perpendicular coefficient from rescaled isotropic through CM model D ⊥, CM .
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