Molecular simulation of liquid crystals

Allen, Michael

doi:10.1080/00268976.2019.1612957

Cited by 73 publications

(65 citation statements)

References 459 publications

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“…However, we find no clear evidence of columnar phases at the densities investigated. This is consistent with the fact that no translationally-ordered mesophases of hard ellipsoids have been observed to date [2].…”

Section: Resultssupporting

confidence: 91%

“…The fundamental problem at the heart of LC applications is to understand how a given bounding surface modifies the properties of a given LC to induce a resultant alignment. Most theoretical and simulation-based studies on confined LCs to date have focused on rod-like particles, such as hard ellipsoids (HEs) [1,2] or hard spherocylinders (HSCs) [3][4][5]. This reflects the fact that the traditional building blocks of LC phases are elongated objects, either at the molecular or colloidal level [6].…”

Section: Introductionmentioning

confidence: 99%

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Ordering of oblate hard particles between symmetric penetrable walls

2020

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We find the structure of a model discotic liquid crystal (DLC) confined between symmetric walls of controllable penetrability. The model consists of oblate hard Gaussian overlap (HGO) particles.Particle-substrate interactions are modelled as follows: each substrate sees a particle as a disc of zero thickness and diameter D less than or equal to that of the actual particle, σ 0 , embedded inside the particle and located halfway along, and perpendicular to, its minor axis. This allows us to control the anchoring properties of the substrates, from planar (edge-on) for D ∼ 0 to homeotropic (face-on) for D ∼ σ 0 . This system is investigated using both Monte Carlo simulation and densityfunctional theory, the latter implemented at the level of Onsager's second-virial approximation with Parsons-Lee rescaling. We find that the agreement between theory and simulation is substantially less good than for prolate HGOs; in particular, the crossover from edge-on to face-on alignment is predicted by theory to occur at D ∼ 0.65σ 0 , but simulation finds it for D ∼ 0.55σ 0 . These discrepancies are likely a consequence of the fact that Onsager's theory is less accurate for discs than for rods. We quantify this by computing the bulk isotropic-nematic phase diagram of oblate HGOs.

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Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Ordering of oblate hard particles between symmetric penetrable walls

2020

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“…Simulations have been previously reported for GB discotic mesogens focused on tracing changes in phase behavior under confinement [99,130,[136][137][138][139][140] and in droplets [141]. The reader interested in additional parameterizations is referred to previous work [127,129,135,[142][143][144][145][146].…”

Section: Model and Methodsmentioning

confidence: 99%

A Bidimensional Gay-Berne Calamitic Fluid: Structure and Phase Behavior in Bulk and Strongly Confined Systems

et al. 2021

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A bidimensional (2D) thermotropic liquid crystal (LC) is investigated with Molecular Dynamics (MD) simulations. The Gay-Berne mesogen with parameterization GB(3, 5, 2, 1) is used to model a calamitic system. Spatial orientation of the LC samples is probed with the nematic order parameter: a sharp isotropic-smectic (I-Sm) transition is observed at lower pressures. At higher pressures, the I-Sm transition involves an intermediate nematic phase. Topology of the orthobaric phase diagram for the 2D case differs from the 3D case in two important respects: 1) the nematic region appears at lower temperatures and slightly lower densities, and 2) the critical point occurs at lower temperature and slightly higher density. The 2D calamitic model is used to probe the structural behavior of LC samples under strong confinement when either planar or homeotropic anchoring prevails. Samples subjected to circular, square, and triangular boundaries are gradually cooled to study how orientational order emerges. Depending on anchoring mode and confining geometry, characteristic topological defects emerge. Textures in these systems are similar to those observed in experiments and simulations of lyotropic LCs.

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“…This is even more true since the first atomistic simulations of liquid crystalline systems became possible towards the end of the 1990s and now even allow predictive simulations [206] . The impressive current state of the art in this field is summarized in recent reviews [207,208] …”

Section: Computer Simulation Of Ionic Liquid Crystalline Phasesmentioning

confidence: 98%

Current Topics in Ionic Liquid Crystals

et al. 2021

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Ionic liquid crystals (ILCs), that is, ionic liquids exhibiting mesomorphism, liquid crystalline phases, and anisotropic properties, have received intense attention in the past years. Among others, this is due to their special properties arising from the combination of properties stemming from ionic liquids and from liquid crystalline arrangements. Besides interesting fundamental aspects, ILCs have been claimed to have tremendous application potential that again arises from the combination of properties and architectures that are not accessible otherwise, or at least not accessible easily by other strategies. The current review highlights recent developments in ILC research, starting with some key fundamental aspects. Further subjects covered include the synthesis and variations of modern ILCs, including the specific tuning of their mesomorphic behavior. The review concludes with reflections on some applications that may be within reach for ILCs and finally highlights a few key challenges that must be overcome prior and during true commercialization of ILCs.

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Molecular simulation of liquid crystals

Cited by 73 publications

References 459 publications

Ordering of oblate hard particles between symmetric penetrable walls

Ordering of oblate hard particles between symmetric penetrable walls

A Bidimensional Gay-Berne Calamitic Fluid: Structure and Phase Behavior in Bulk and Strongly Confined Systems

Current Topics in Ionic Liquid Crystals

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