From idealised to predictive models of liquid crystals

Zannoni, Claudio

doi:10.1080/02678292.2018.1512170

Cited by 26 publications

(35 citation statements)

References 99 publications

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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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Section: Computer Simulation Of Ionic Liquid Crystalline Phasesmentioning

confidence: 98%

Current Topics in Ionic Liquid Crystals

et al. 2021

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“…Bottom up modelling and simulations of liquid crystals have been tackled with various approaches, starting from the simplest lattice models, where molecules are represented by spins positioned on a regular lattice, to off lattice molecular models where anisotropic particles endowed with a certain pair potential mimic mesogens and their shape, to atomistic approaches where molecules are represented as connected set of atoms with the geometry and flexibility appropriate to their chemical composition [138]. In particular, atomistic approaches have demonstrated the predictive potential of present-day modelling and molecular dynamics simulations, including the possibility of reproducing transition temperatures [139] as well as their variation when the chemical structure undergoes even small changes [140], elastic constants [141] demanding in terms of resources, it provides a test bench for microscopic and phenomenological theories of liquid crystals (like mean field and density functional theories) and in particular for the validity of assumptions like molecular uniaxiality and rigidity [145] .…”

Section: Some Open Problems In Liquid Crystals and Soft Materialsmentioning

confidence: 99%

Topics in the mathematical design of materials

Chen

Fonseca

Ravnik

et al. 2021

Phil. Trans. R. Soc. A.

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We present a perspective on several current research directions relevant to the mathematical design of new materials. We discuss: (i) design problems for phase-transforming and shape-morphing materials, (ii) epitaxy as an approach of central importance in the design of advanced semiconductor materials, (iii) selected design problems in soft matter, (iv) mathematical problems in magnetic materials, (v) some open problems in liquid crystals and soft materials and (vi) mathematical problems on liquid crystal colloids. The presentation combines topics from soft and hard condensed matter, with specific focus on those design themes where mathematical approaches could possibly lead to exciting progress. This article is part of the theme issue ‘Topics in mathematical design of complex materials’.

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“…The relative orientation of two neighboring PTCDI‐C13 molecules was defined in terms of two angular order parameters, as reported in previous work, associated to the twist (θ) and roll (φ) angles between the two planes of the perylene cores, respectively (see Figure S1, Supporting Information). The collective ordering of PTCDI‐C13 aggregates was measured by the scalar order parameter S , commonly used to evaluate the degree of ordering of the liquid crystalline phases . This parameter is defined as

S = 〈\frac{3 c o s^{2} ψ - 1}{2}〉

where ψ is the angle between the molecular long axis and the director n (average direction of the system) of the PTCDI‐C13 aggregate.…”

Section: Computational Approachmentioning

confidence: 99%

A Computational Predictive Approach for Controlling the Morphology of Functional Molecular Aggregates on Substrates

Lorenzoni

Muccini

Mercuri

2019

Advcd Theory and Sims

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Full control of the growth dynamics and morphology of nanoscale molecular aggregates on substrates is a crucial factor for the development of novel materials and devices for technological applications. A novel computational approach based on molecular dynamics, which is able to predict the structure of nanoscale aggregates of organic small molecules on substrates as a function of growth and processing conditions, is presented. In the simulation protocol proposed, molecules are progressively added to the substrate, one by one, reproducing vacuum thermal deposition processes. The simulation parameters affect the structure of the configuration, and formation of molecular aggregates is spontaneously observed upon reaching a critical molecular density at the interface. Suitable simulation parameters allow to access different molecular aggregation morphologies on substrates, including crystalline phases, matching the structural variability observed in real fabrication conditions. This approach is benchmarked by simulating the morphology of aggregates of N,N′-ditridecylperylene-3,4,9,10-tetracarboxylic diimide (PTCDI-C13), a prototypical n-type semiconductor for organic electronics, on graphene, in different growth conditions. Simulations predict structural features of aggregates of PTCDI-C13 on graphene that are in excellent agreement with experiments and, at the same time, provide a rationale and quantitative relationship between molecular structure and observed aggregation morphologies.

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From idealised to predictive models of liquid crystals

Cited by 26 publications

References 99 publications

Current Topics in Ionic Liquid Crystals

Current Topics in Ionic Liquid Crystals

Topics in the mathematical design of materials

A Computational Predictive Approach for Controlling the Morphology of Functional Molecular Aggregates on Substrates

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