相关论文: Intradomain phase transitions in flexible block co…

The dynamics of flexible polymer molecules are often assumed to be governed by hydrodynamics of the solvent. However there is considerable evidence that internal dissipation of a polymer contributes as well. Here we investigate the dynamics…

The effect of confinement in the segmental relaxation of polymers is considered. On the basis of a thermodynamic model we discuss the emerging relevance of the fast degrees of freedom in stimulating the much slower segmental relaxation, as…

We inquire about the possible coexistence of macroscopic and microstructured phases in random Q-block copolymers built of incompatible monomer types A and B with equal average concentrations. In our microscopic model, one block comprises M…

We present a numerical algorithm to evaluate the self-consistent field theory for melts composed of block copolymers with multiply-branched architecture. We present results for the case of branched copolymers with doubly-functional groups…

Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…

Recent work shows that strong stability and dimensionality freedom are essential for robust numerical integration of thermostatted ring-polymer molecular dynamics (T-RPMD) and path-integral molecular dynamics (PIMD), without which standard…

Understanding and controlling the director field configuration, shape, and orientation in nematic and cholesteric liquid crystals is of fundamental importance in several branches of science. Liquid crystalline droplets, also known as…

A hybrid block copolymer(BCP) nanocomposite computational model is proposed to study nanoparticles(NPs) with a generalised shape including squares, rectangles and rhombus. Simulations are used to study the role of anisotropy in the assembly…

We formulate a bosonic dynamical mean-field theory (B-DMFT) which provides a comprehensive, thermodynamically consistent framework for the theoretical investigation of correlated lattice bosons. The B-DMFT is applicable for arbitrary values…

We describe a general implementation of the Fynewever-Yethiraj density functional theory (DFT) for the investigation of nematic and cholesteric self-assembly in arbitrary solutions of semi-flexible polymers. The basic assumptions of the…

We present several ordering mechanisms in diblock copolymers. For temperatures above the order-disorder temperature and in the weak segregation regime, a linear response theory is presented which gives the polymer density in the vicinity of…

We model polydomain liquid-crystal elastomers by extending the neo-classical soft and semi-soft free energies used successfully to describe monodomain samples. We show that there is a significant difference between polydomains cross-linked…

We explore the phase behavior and structure of orthogonal smectic liquid crystals consisting of bent-core molecules (BCMs) by means of Monte Carlo molecular simulations. A simple athermal molecular model is introduced that describes the…

By means of a minimal physical model, we investigate the interplay of two phase transitions at play in chromatin organization: (1) liquid-liquid phase separation (LLPS) within the fluid solvating chromatin, resulting in the formation of…

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 predict a diblock copolymer melt in the lamellar phase with added spherical nanoparticles that have an affinity for one block to have a lower tensile modulus than a pure diblock copolymer system. This weakening is due to the swelling of…

We investigate equilibrium microstructures exhibited by diblock copolymers in confined 3D geometries. We perform Self-Consistent Field Theory (SCFT) simulations using a finite-element based computational framework (Ackerman et al. 2017),…

Despite their considerable practical and biological applications, the link between molecular properties, assembly conditions and self-organized structure in confined polymer solutions remains elusive. Here, we explore the lyotropic nematic…

In condensed-matter systems, competition between ground states at phase boundaries can lead to significant changes in material properties under external stimuli, particularly when these ground states have different crystal symmetries. A key…

We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…