Related papers: Monte-Carlo Simulations for model bent-core molecu…
Many bent-core nematic liquid crystals exhibit unusual physical properties due to the presence of smectic clusters, known as "cybotactic" clusters in the nematic phase. Effect of these clusters on complex shear modulus ($G^*(\omega)$) of…
Spontaneous onset of a low temperature topologically ordered phase in a 2-dimensional (2D) lattice model of uniaxial liquid crystal (LC) was debated extensively pointing to a suspected underlying mechanism affecting the RG flow near the…
Monte Carlo simulation, experiment and continuum theory are used to examine the anchoring exhibited by a nematic liquid crystal at a patterned substrate comprising a periodic array of rectangles that, respectively, promote vertical and…
Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…
Certain models with purely repulsive pair interactions can form cluster crystals with multiply-occupied lattice sites. Simulating these models' equilibrium properties is, however, quite challenging. Here, we develop an expanded…
Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
First, second and third nearest neighbor mixing potentials for FePt alloys, were calculated from first principles using a Connolly-Williams approach. Using the mixing potentials obtained in this manner, the dependency of equilibrium L1_0…
We have performed Monte Carlo simulations to investigate the temperature dependence of the ordering of the side chains of the X-shape liquid crystal molecules which are arranged in a hexagonal array. Each hexagon contains six side chains,…
How change in molecular structure can affect relative stability and structural properties of the twist-bend nematic phase (N$_\text{TB}$)? Here we extend the mean-field model [C. Greco et al., Soft Matter, 2014, 10, 9318] for bent-shaped…
Quantum Monte Carlo methods find fruitful application in large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in a fluctuating one-body field;…
We have studied phase behavior of hard gaussian overlap molecules with small anisotropic parameter confined in two plane parallel structureless hard walls. Our investigation based on standard constant-NPT Monte Carlo molecular simulation…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
Liquid crystals formed by acute-angle bent-core (ABC) molecules with a 1,7 naphthalene central core show an intriguing phase behavior with the nematic phase accompanied by poorly understood additional phases. In this work, we characterize…
Monte Carlo simulation based on Metropolis algorithm has been used with a great success to analyze the dynamic phase transition properties of a single spherical core-shell nanoparticle system with a spin-3/2 core surrounded by a spin-1…
We study a simple model of a nematic liquid crystal made of parallel ellipsoidal particles interacting via a repulsive Gaussian law. After identifying the relevant solid phases of the system through a careful zero-temperature scrutiny of as…
The metastable vapor-liquid coexistence of short-range attractive fluids hinders the formation of crystal nuclei, which in turn makes difficult the progress of the system towards its vapor-solid ground state. In this letter we show that…
By means of detailed Monte Carlo (MC) simulations, we have presented dynamic phase transition (DPT) properties of ferromagnetic thin-films. Thermal variations of surface, bulk and total dynamical order parameters (DOP) for a film and total…
The order-disorder layering transitions, of the Blume-Capel model, are studied using the Monte Carlo (MC) simulations, in the presence of a variable crystal field. For a very low temperature, the results are in good agreement with the…