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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The Generalized Continuous Multiple Step (GCMS) potential is presented in this work. Due to its flexibility, repulsive and/or attractive contributions are encodable through adjustable energy and length scales. The GCMS interaction provides a continuous representation of square-well, square-shoulder potentials and their variants for implementation in computer simulations. A continuous and differentiable energy representation is required to derive forces in conventional simulation algorithms. Molecular Dynamics simulations are of particular interest when considering the dynamic properties of a system. The GCMS potential can mimic other interactions with a judicious choice of parameters due to the versatile sigmoid form. In this study, our benchmarks for the GCMS representation include triangular, Yukawa, Franzese, and Lennard-Jones potentials. Comparisons made with published data on volumetric phase diagrams, liquid structure, and diffusivity from model systems are in excellent agreement.

We present a molecular dynamics and theoretical study on the diffusion of interacting particles embedded on the surface of a sphere. By proposing five different interaction potentials among particles, we perform molecular dynamics simulations and calculate the mean square displacement (MSD) of tracer particles under a crowded regime of high surface density. Results for all the potentials show four different behaviors passing from ballistic and transitory at very short times, to sub-diffusive and saturation behaviors at intermediary and long times. Making use of irreversible thermodynamics theory, we also model the last two stages showing that the crowding induces a sub-diffusion process similar to that caused by particles trapped in cages, and that the saturation of the MSD is due to the existence of an entropic potential that limits the number of accessible states to the particles. By discussing the convenience of projecting the motions of the particles over a plane of observation, consistent with experimental capabilities, we compare the predictions of our theoretical model with the simulations showing that these stages are remarkably well described in qualitative and quantitative terms.

Nonlinear active microrheology Molecular Dynamics simulations show that the existence of strong confining forces and external pulling forces can frustrate the establishment of an adiabatic regime in the dynamics of...