Related papers: Entropy-induced smectic phases in rod-coil copolym…
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…
$\alpha$-(BEDT-TTF)$_2$I$_3$ is a prominent example of charge ordering among organic conductors. In this work we explore the details of transport within the charge-ordered as well as semimetallic phase at ambient pressure. In the…
We investigate metal-insulator transitions on an interacting two-dimensional Dirac fermion system using the determinant quantum Monte Carlo method. The interplay between Coulomb repulsion, disorder and magnetic fields, drives the otherwise…
We derive a general mean-field theory of inhomogeneous polymer dynamics; a theory whose form has been speculated and widely applied, but not heretofore derived. Our approach involves a functional integral representation of a…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
We examine the role of intrinsic chain susceptibility anisotropy in magnetic field directed self-assembly of a block copolymer using \textit{in situ} X-ray scattering. Alignment of a lamellar mesophase is observed on cooling across the…
Empirical evidence in heavy fermion, pnictide, and other systems suggests that unconventional superconductivity appears associated to some form of real-space electronic order. For the cuprates, despite several proposals, the emergence of…
A self-interacting polymer can undergo an orientational ordering transition, depending on the magnitude of the nematic interaction. The effect of embedding such a polymer into a flexible surface on this transition is studied on the…
The conformational states of a semiflexible polymer enclosed in a volume $V:=\ell^{3}$ are studied as stochastic realizations of paths using the stochastic curvature approach developed in [Rev. E 100, 012503 (2019)], in the regime whenever…
The phase behavior of a model suspension of colloidal polydisperse platelets is studied using density-functional theory. Platelets are modelled as parallel rectangular prisms of square section $l$ and height $h$, with length and height…
We report the smectic $A_F$, a new liquid crystal phase of the ferroelectric nematic realm. The smectic $A_F$ is a phase of small polar, rod-shaped molecules which form two-dimensional fluid layers spaced by approximately the mean molecular…
We discuss theoretically, using density-functional theory, the phase stability of nematic and smectic ordering in a suspension of platelets of the same thickness but with a high polydispersity in diameter, and study the influence of…
We have structurally characterized the liquid crystal phase that appears as an intermediate state when a dielectric nematic, having polar disorder of its molecular dipoles, transitions to the almost perfectly polar-ordered ferroelectric…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
We consider the micellization of block copolymers in solution, employing self consistent field theory with an additional constraint that permits the examination of intermediate structures. From the information for an isolated micelle…
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying…
In this work we investigated the phase behavior of melts of block-copolymers with one charged block by means of dissipative particle dynamics with explicit electrostatic interactions. We assumed that all the Flory-Huggins \c{hi} parameters…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…