Related papers: Smectic ordering of parallel hard spherocylinders:…
We address the problem of approximating the posterior probability distribution of the fixed parameters of a state-space dynamical system using a sequential Monte Carlo method. The proposed approach relies on a nested structure that employs…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
A method for making realistic estimates of the density of levels in even-even nuclei is presented making use of the Monte Carlo shell model (MCSM). The procedure follows three basic steps: (1) computation of the thermal energy with the…
Successful computer studies of glass-forming materials need to overcome both the natural tendency to structural ordering and the dramatic increase of relaxation times at low temperatures. We present a comprehensive analysis of eleven…
Markov Chain Monte Carlo (MCMC) sampler is widely used for cosmological parameter estimation from CMB and other data. However, due to the intrinsic serial nature of the MCMC sampler, convergence is often very slow. Here we present a fast…
This work further investigates an aspect of the phase behavior of hard circular arcs, whose phase diagram has been recently calculated by Monte Carlo numerical simulations: the non-nematicity of the filamentary phase that hard minor…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
Inspired by recent simulations on highly open liquid crystalline structures formed by rigid planar nanorings we present a simple theoretical framework explaining the prevalence of smectic over nematic ordering in systems of ring-shaped…
The phase diagram of prolate and oblate particles in the restricted orientations approximation (Zwanzig model) is calculated. Transitions to different inhomogeneous phases (smectic, columnar, oriented, or plastic solid) are studied through…
This article considers the sequential Monte Carlo (SMC) approximation of ratios of normalizing constants associated to posterior distributions which in principle rely on continuum models. Therefore, the Monte Carlo estimation error and the…
Systems of hard nonspherical particles exhibit a variety of stable phases with different degrees of translational and orientational order, including isotropic liquid, solid crystal, rotator and a variety of liquid crystal phases. In this…
Using scaled-particle theory for binary mixtures of two-dimensional hard particles with rotational freedom, we analyse the stability of nematic phases and the demixing phase behaviour of a variety of mixtures, focussing on cases where at…
The effect of cylindrical confinement on the phase behaviour of a system of parallel hard rods is studied using Onsager's second virial theory. The hard rods are represented as hard cylinders of diameter $D$ and length $L$, while the…
The effect of rough walls on the phase behaviour of a confined liquid crystal (LC) fluid is studied using constant pressure Monte Carlo simulations. The LC is modelled as a fluid of soft ellipsoidal molecules and the rough walls are…
We theoretically study the nematic ordering transition of rods that are able to elastically adjust their mutually excluded volumes. The model rods, which consist of a hard core surrounded by a deformable shell, mimic the structure of…
The efficiency of Monte Carlo samplers is dictated not only by energetic effects, such as large barriers, but also by entropic effects that are due to the sheer volume that is sampled. The latter effects appear in the form of an entropic…
Liquid crystals establish a nearly unique combination of thermodynamic, hydrodynamic, and topological behavior. This poses a challenge to their theoretical understanding and modeling. The arena where these effects come together is the…
We study the layer-to-layer diffusion in smectic-A liquid crystals of colloidal hard rods with different length-to-diameter ratios using computer simulations. The layered arrangement of the smectic phase yields a hopping-type diffusion due…
In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, atomic layers of FeSe reverse the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To…
We study model protein solutions and colloidal suspensions in the temperature range whereupon the nature of the system changes from a homogeneous fluid to a "cluster fluid". It is commonly assumed - as deduced by the behavior of the…