Sub-layer rationale of anomalous layer-shrinkage from atomistic simulations of a fluorinated mesogen

Poll, Kristian; Sims, Mark

doi:10.1039/d1ma00714a

Cited by 3 publications

(1 citation statement)

References 95 publications

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“…For the systems tested (molecular structures given in Figure 3), GAFF-LCFF provides excellent liquid crystal clearing point predictions, as shown in Table 1. Because of its success, GAFF (with GAFF-LCFF modifications) has been used for a range of liquid crystal systems, including recent studies into de Vries behaviour [36,37]. 1 (top to bottom: 1,3-benzenedicarboxylic acid,1,3-bis(4-butylphenyl)-ester, C5-Ph-ODBP-Ph-OC12, C4-Ph-ODBP-Ph-C7, C4O-Ph-ODBP, and C4O-Ph-ODBP (trimethylated)).…”

Section: Atomistic Simulations Of Thermotropics: Towards the Predicti...mentioning

confidence: 99%

Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals

Wilson

Potter

et al. 2022

Crystals

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Over the last decade, the availability of computer time, together with new algorithms capable of exploiting parallel computer architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems. This perspective article points to recent progress in modelling both thermotropic and lyotropic systems. For thermotropic nematics, the advent of improved molecular force fields can provide predictions for nematic clearing temperatures within a 10 K range. Such studies also provide valuable insights into the structure of more complex phases, where molecular organisation may be challenging to probe experimentally. Developments in coarse-grained models for thermotropics are discussed in the context of understanding the complex interplay of molecular packing, microphase separation and local interactions, and in developing methods for the calculation of material properties for thermotropics. We discuss progress towards the calculation of elastic constants, rotational viscosity coefficients, flexoelectric coefficients and helical twisting powers. The article also covers developments in modelling micelles, conventional lyotropic phases, lyotropic phase diagrams, and chromonic liquid crystals. For the latter, atomistic simulations have been particularly productive in clarifying the nature of the self-assembled aggregates in dilute solution. The development of effective coarse-grained models for chromonics is discussed in detail, including models that have demonstrated the formation of the chromonic N and M phases.

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Section: Atomistic Simulations Of Thermotropics: Towards the Predicti...mentioning

confidence: 99%

Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals

Wilson

Potter

et al. 2022

Crystals

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Liquid crystalline materials containing pyrimidine rings

Hu,

Qian,

Chang

et al. 2024

Liquid Crystals

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Supramolecular Arrangement and Conformational and Dynamic Properties of Chiral Smectic Liquid Crystals Obtained through Nuclear Magnetic Resonance: A Brief Review

Domenici

2024

Crystals

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Ferroelectric and antiferroelectric smectic liquid crystalline (LC) phases are still at the center of investigations and interests for both their fundamental properties and variety of technological applications. This review aims to report the main contributions based on different nuclear magnetic resonance (NMR) techniques to the study of chiral liquid crystalline calamitic mesogens forming smectic phases, such as the SmA, the SmC* (ferroelectric), and the SmC*A (antiferroelectric) phases. 2H NMR and 13C NMR techniques and their combination were of help in clarifying the local orientational properties (i.e., the molecular and fragments’ main orientational order parameters) at the transition between the SmA and the SmC* phases, and in the particular case of de Vries liquid crystals, NMR studies gave important clues regarding the actual models describing the molecular arrangement in these two phases formed by de Vries LCs. Moreover, this review describes how the combination of 2H NMR relaxation times’ analysis, 1H NMR relaxometry, and 1H NMR diffusometry was successfully applied to the study of chiral smectogens forming the SmC* and SmC*A phases, with the determination of relevant parameters describing both rotational molecular and internal motions, collective dynamics, and translational self-diffusion motions. Several cases will be reported concerning NMR investigations of chiral ferroelectric and antiferroelectric phases, underlining the great potential of combined NMR approaches to the study of supramolecular, conformational, and dynamic properties of liquid crystals.

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Sub-layer rationale of anomalous layer-shrinkage from atomistic simulations of a fluorinated mesogen

Abstract: Partially-fluorinated mesogens exhibit some of the most significant de Vries behaviour (anomalously low layer shrinkage at the SmA – SmC transition) reported experimentally, making them of particular interest for technological...

Cited by 3 publications

References 95 publications

Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals

Molecular Simulation Approaches to the Study of Thermotropic and Lyotropic Liquid Crystals

Liquid crystalline materials containing pyrimidine rings

Supramolecular Arrangement and Conformational and Dynamic Properties of Chiral Smectic Liquid Crystals Obtained through Nuclear Magnetic Resonance: A Brief Review

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