Density functional approximation for hard‐body liquid crystals

1989 ◽  
Vol 91 (1) ◽  
pp. 517-527 ◽  
Author(s):  
A. M. Somoza ◽  
P. Tarazona
Keyword(s):  
Liquid Crystals ◽  
Density Functional ◽  
Functional Approximation

Configurational entropy of a hard sphere system using modified density functional approximation (MWDA)

2019 ◽  
Author(s):  
Arijit Mondal ◽  
Leishangthem Premkumar ◽  
Shankar P. Das
Keyword(s):  
Hard Sphere ◽  
Density Functional ◽  
Configurational Entropy ◽  
Functional Approximation

Experimental and computational (DFT) studies on induced orthogonal smectic A∗ phase in hydrogen-bonded ferroelectric liquid crystals

2018 ◽  
Vol 32 (21) ◽  
pp. 1850223 ◽  
Author(s):  
P. Subhasri ◽  
R. Jayaprakasam ◽  
V. N. Vijayakumar
Keyword(s):  
Liquid Crystals ◽  
Molecular Orbital ◽  
Density Functional ◽  
Liquid Crystalline ◽  
Proton Acceptor ◽  
Dft Studies ◽  
Ferroelectric Liquid Crystals ◽  
Smectic A ◽  
Present Complex ◽  
Hydrogen Bonded

Hydrogen-bonded ferroelectric liquid crystals (HBFLC) are designed and synthesized from nonmesogenic chiral proton donor compound of (R)-([Formula: see text])-Methylsuccinic acid (MSA) and mesogenic proton acceptor compound of 4-undecyloxybenzoic acid (11OBA) in a different mole ratio. Intermolecular hydrogen bonds (H-bond) between the nonmesogenic and mesogenic compounds have been confirmed through experimental Fourier transform infrared spectroscopy (FTIR) and density functional theory (DFT) computational studies. The steric hindrance and inductive effects of the present complex and its influence on the structure are discussed. A rich phase polymorphism in the liquid crystalline complex has been studied using polarizing optical microscope (POM) and differential scanning calorimetry (DSC). The chiral phases observed in the present complex are due to the presence of lone pair (n) to anti-bonding ([Formula: see text]) transition symmetry which is validated by DFT studies. A noteworthy observation of induced smectic A[Formula: see text](Sm A[Formula: see text]) by quenching of traditional phase (nematic) has been identified and the reason for the same has been discussed by DFT studies. The unusual phase order of Sm A[Formula: see text], smectic C[Formula: see text](Sm C[Formula: see text]) and smectic G[Formula: see text][Formula: see text](Sm G[Formula: see text]) mesogenic phases are observed. The other liquid crystalline parameters are evaluated by experimental and theoretical calculations and the same has been compared. Increased tilt angle in liquid crystal (LC) molecules has been theoretically analyzed by natural bond orbital (NBO) studies. Stability of the HBFLC phases and its origination mechanism have been discussed with the help of highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) energies.

On choosing the best density functional approximation

2012 ◽  
pp. 168-185 ◽  
Author(s):  
Bartolomeo Civalleri ◽  
Davide Presti ◽  
Roberto Dovesi ◽  
Andreas Savin
Keyword(s):  
Density Functional ◽  
Functional Approximation
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