Nasser Mohieddin Abukhdeir

Defect kinetics and dynamics of pattern coarsening in a two-dimensional smectic-A system

Two-dimensional simulations of the coarsening process of the isotropic/smectic-A phase transition are presented using a high-order Landau–de Gennes-type free energy model. Defect annihilation laws for smectic disclinations, elementary dislocations and total dislocation content are determined. The computed evolution of the orientational correlation length and disclination density is found to be in agreement with previous experimental observations showing that disclination interactions dominate the coarsening process. The mechanism of smectic disclination movement, limited by the absorption and emission of elementary dislocations, is found to be facilitated by curvature walls connecting interacting disclinations. At intermediate times in the coarsening process, split-core dislocation formation and interactions displaying an effective disclination quadrupole configuration are observed. This work provides the framework for further understanding of the formation and dynamics of the diverse set of curvature defects observed in smectic liquid crystals and other layered material systems.

Thermodynamics, transition dynamics, and texturing in polymer-dispersed liquid crystals with mesogens exhibiting a direct isotropic/smectic-A transition

Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/smectic-A (lamellar) mesophase transition were performed for PS/10CB (decyl-cyanobiphenyl) and PS/12CB (dodecyl-cyanobiphenyl). Partial phase diagrams were determined using polarized optical microscopy (POM) and differential scanning calorimetry (DSC) for different compositions of both materials, determining both phase separation (liquid/liquid demixing) and phase ordering (isotropic/smectic-A transition) temperatures. The Flory−Huggins theory of isotropic mixing and Maier−Saupe−McMillan theory for smectic-A liquid crystalline ordering were used to computationally determine phase diagrams for both systems, showing good agreement with the experimental results. In addition to thermodynamic observations, growth morphology relations were found depending on phase transition sequence, quench rat...

Dramatically enhanced molecular ordering and charge transport of a DPP-based polymer assisted by oligomers through antiplasticization

The existence of a suitable amount of oligomers in a diketopyrrolopyrrole (DPP)-based polymer shows an antiplasticization phenomenon, which leads to dramatically improved molecular ordering and enhanced charge transport performance in organic thin film transistors.

Non-Isothermal Model for Nematic Spherulite Growth

A computational study of the growth of two-dimensional nematic spherulites in an isotropic phase was performed using a Landau-de Gennes-type quadrupolar tensor order parameter model for the first-order isotropic/nematic transition of 5CB (pentylcyanobiphenyl). An energy balance, taking anisotropy into account, was derived and incorporated into the time-dependent model. Growth laws were determined for two different spherulite morphologies of the form t(n), with and without the inclusion of thermal effects. Results show that incorporation of the thermal energy balance correctly predicts the transition of the growth law exponent from the volume driven regime (n=1) to the thermally limited regime (approaching n = 1/2), agreeing well with experimental observations. An interfacial nematodynamic model is used to gain insight into the interactions that result in the progression of different spherulite growth regimes.

Kinetic Monte Carlo simulation of electrodeposition using the embedded-atom method

Abstract A kinetic Monte Carlo (KMC) method for deposition is presented and applied to the simulation of electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM) potential to characterize the interactions of metal atoms and adatoms. The method accounts for collective surface diffusion processes, in addition to nearest-neighbor hopping, including atom exchange and step-edge atom exchange. Steady-state deposition configurations obtained using the KMC method are validated by comparison with the structures obtained through the use of molecular dynamics (MD) simulations to relax KMC constraints. The results of this work support the use of the proposed KMC method to simulate electrodeposition processes at length (microns) and time (seconds) scales that are not feasible using other methods.

Long-time integration methods for mesoscopic models of pattern-forming systems

Spectral methods for simulation of a mesoscopic diffusion model of surface pattern formation are evaluated for long simulation times. Backwards-differencing time-integration, coupled with an underlying Newton-Krylov nonlinear solver (SUNDIALS-CVODE), is found to substantially accelerate simulations, without the typical requirement of preconditioning. Quasi-equilibrium simulations of patterned phases predicted by the model are shown to agree well with linear stability analysis. Simulation results of the effect of repulsive particle-particle interactions on pattern relaxation time and short/long-range order are discussed.

Simple assembly of long nanowires through substrate stretching.

Although nanowire (NW) alignment has been previously investigated, minimizing limitations such as process complexity and NW breakage, as well as quantifying the quality of alignment, have not been sufficiently addressed. A simple, low cost, large-area, and versatile alignment method is reported that is applicable for NWs either grown on a substrate or synthesized in solution. Metal and semiconductor NWs with average lengths of up to 16 μm are aligned through the stretching of polyvinyl alcohol (PVA) films, which compared to other stretching methods results in superior alignment because of the large stretching ratio of PVA. Poly[oxy(methyl-1,2-ethanediyl)] is employed as lubricant to prevent NW breakage. To quantify NW alignment, a simple and effective image processing method is presented. The alignment process results in an order parameter (S) of NW alignment as high as 0.97.

Theory and computation of directional nematic phase ordering

A computational study of morphological instabilities of a two-dimensional nematic front under directional growth was performed using a Landau-de Gennes-type quadrupolar tensor order parameter model for the first-order isotropic-nematic transition of 5CB (pentyl-cyanobiphenyl). A previously derived energy balance, taking anisotropy into account, was utilized to account for latent heat and an imposed morphological gradient in the time-dependent model. Simulations were performed using an initially homeotropic isotropic-nematic interface. Thermal instabilities in both the linear and nonlinear regimes were observed and compared to past experimental and theoretical observations. A sharp-interface model for the study of linear morphological instabilities, taking into account additional complexity resulting from liquid-crystalline order, was derived. Results from the sharp-interface model were compared to those from full two-dimensional simulation identifying the specific limitations of simplified sharp-interface models for this liquid-crystal system. In the nonlinear regime, secondary instabilities were observed to result in the formation of defects, interfacial heterogeneities, and bulk texture dynamics.

Metastable Nematic Preordering in Smectic Liquid Crystalline Phase Transitions

Modeling and simulation studies using a high-order Landau-de Gennes type model for the direct isotropic/smectic-A liquid crystal transition are presented showing the existence of meta-stable nematic pre-ordering under certain conditions, in agreement with experimental observations (Tokita, M. et al. Macromolecules 2006, 39, 2021-2023)

Nonisothermal Model for the Direct Isotropic/Smectic-A Liquid-Crystalline Transition

An extension to a high-order model for the direct isotropic/smectic-A liquid-crystalline phase transition was derived to take into account thermal effects including anisotropic thermal diffusion and latent heat of phase ordering. Multiscale multitransport simulations of the nonisothermal model were compared to isothermal simulation, showing that the presented model extension corrects the standard Landau-de Gennes prediction from constant growth to diffusion-limited growth under shallow quench/undercooling conditions. Nonisothermal simulations, where metastable nematic preordering precedes smectic-A growth, were also conducted, and novel nonmonotonic phase-transformation kinetics were observed.