Mesoscopic Modeling of a Highly-Ordered Sanidic Polymer Mesophase and Comparison With Experimental Data.

Board-shaped polymers form sanidic mesophases: assemblies of parallel lamellae of stacked polymer backbones separated by disordered side chains. Sanidics vary significantly with respect to polymer order inside their lamellae, making them "stepping stones" toward the crystalline state. Therefore, they are potentially interesting for studying crystallization and technological applications.

Morphing Task: The Emotion Recognition Process in Children with Attention Deficit Hyperactivity Disorder and Autism Spectrum Disorder.

Recognizing a person's identity is a fundamental social ability; facial expressions, in particular, are extremely important in social cognition. Individuals affected by autism spectrum disorder (ASD) and attention deficit hyperactivity disorder (ADHD) display impairment in the recognition of emotions and, consequently, in recognizing expressions related to emotions, and even their identity. The aim of our study was to compare the performance of participants with ADHD, ASD, and typical development (TD) with regard to both accuracy and speed in the morphing task and to determine whether the use of pictures of digitized cartoon faces could significantly facilitate the process of emotion recognition in ASD patients (particularly for disgust).

Generic Model for Lamellar Self-Assembly in Conjugated Polymers: Linking Mesoscopic Morphology and Charge Transport in P3HT.

We develop a generic coarse-grained model of soluble conjugated polymers, capable of describing their self-assembly into a lamellar mesophase. Polymer chains are described by a hindered-rotation model, where interaction centers represent entire repeat units, including side chains. We introduce soft anisotropic nonbonded interactions to mimic the potential of mean force between atomistic repeat units.

Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer.

This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor.

Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations.

Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential.

Understanding the twist-bend nematic phase: the characterisation of 1-(4-cyanobiphenyl-4'-yloxy)-6-(4-cyanobiphenyl-4'-yl)hexane (CB6OCB) and comparison with CB7CB.

The synthesis and characterisation of the nonsymmetric liquid crystal dimer, 1-(4-cyanobiphenyl-4'-yloxy)-6-(4-cyanobiphenyl-4'-yl)hexane (CB6OCB) is reported. An enantiotropic nematic (N)-twist-bend nematic (NTB) phase transition is observed at 109 °C and a nematic-isotropic phase transition at 153 °C. The NTB phase assignment has been confirmed using polarised light microscopy, freeze fracture transmission electron microscopy (FFTEM), (2)H-NMR spectroscopy, and X-ray diffraction.

Density functional theory of nematic elasticity: softening from the polar order.

Recent experiments have evidenced some unconventional features in the elasticity of nematics, which cannot be explained by standard microscopic theories. Here, in the framework of a second-virial density functional theory, we have developed a general approach, relaxing the usual assumption that the angular distribution of particles with respect to their local director is unaffected by the deformation. We show that, for particles with polar symmetry, a new contribution to the splay and bend deformation free energy arises, associated with the onset of polar order.

Entropy-Driven Chiral Order in a System of Achiral Bent Particles.

Why should achiral particles organize into a helical structure? Here, using theory and molecular dynamics simulations we show that at high concentration crescent-shaped particles interacting through a purely repulsive potential form the twist-bend nematic phase, which features helical order of the twofold symmetry axes of particles, with doubly degenerate handedness. Spontaneous breaking of the chiral symmetry is driven by the entropic gain that derives from the decrease in excluded volume in the helical arrangement. Crucial to this purpose is the concave shape of particles.

Molecular geometry, twist-bend nematic phase and unconventional elasticity: a generalised Maier-Saupe theory.

It has been found that bent-shaped achiral molecules can form a liquid crystal phase, called the Twist-Bend Nematic (NTB), which is locally polar and spontaneously twisted having a tilted director, with a conglomerate of degenerate chiral domains with opposite handedness and pitch of a few molecular lengths. Here, using a major extension of the Maier-Saupe molecular field theory, we can describe the transition from the nematic (N) to the NTB phase. We provide a consistent picture of the structural and elastic properties in the two phases, as a function of the molecular bend angle, and show that on approaching the transition there is a gradual softening of the bend mode in the N phase.

From the molecular structure to spectroscopic and material properties: computational investigation of a bent-core nematic liquid crystal.

We present a computational investigation of the nematic phase of the bent-core liquid crystal A131. We use an integrated approach that bridges density functional theory calculations of molecular geometry and torsional potentials to elastic properties through the molecular conformational and orientational distribution function. This unique capability to simultaneously access different length scales enables us to consistently describe molecular and material properties.

Enantiotopic discrimination and director organization in the twist-bend nematic phase.

Extending a molecular field model for the orientational order in the nematic phase, we calculate the (2)H-NMR splittings for the achiral solute 8CB-d2 in the twist-bend nematic phase formed by the achiral liquid crystal dimer CB7CB. We give an explanation for the enantiotopic discrimination observed in the spectra and comparison with experimental data allows us to provide quantitative estimates of the order parameters (pitch and conical angle) that characterize the director modulation of the twist-bend nematic phase.

Electroclinic effect in nematic liquid crystals: the role of molecular and environmental chirality.

The electroclinic (EC) effect is the tilt of the optical axis of a liquid crystal in the plane perpendicular to an applied electric field. Chirality plays a key role for its emergence. Based on the molecular and phase symmetry we derive a molecular expression for the EC coefficient, the material property that quantifies the linear coupling between tilt and electric field, in nematic liquid crystals.