Related papers: Forming Long-range Order of Semiconducting Polymer…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…
Fabrication of highly ordered and dense nanofibers assemblies is of key importance in designing high-performance and multi-functional materials. In this work, we design an experimental approach in silico, combining shear flow and solvent…
Polymer fibers consist of macromolecules oriented along the fiber axis. Better alignment of chains leads to an increased strength of the fiber. It is believed that the key factor preventing formation of a perfectly oriented fiber is…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
Roughness and orientational order in thin films of anisotropic particles are investigated using kinetic Monte Carlo simulations on a cubic lattice. Anisotropic next-neighbor interactions between the lattice particles were chosen to mimic…
Anisotropic, submicrometer sized particles are versatile systems providing interesting features in creating ordering in 2-dimensional systems. Combining hard ellipsoids with a soft shell further enhances the opportunities to trigger and…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
Partially phase-separated liquid-crystal/polymer dispersions display highly fibrillar domain morphologies that are dramatically different from the typical structures found in isotropic mixtures. To explain this, we numerically explore the…
In this work, Flory-Huggins phase diagrams for correlated random copolymers with realistic chain lengths are calculated. This is achieved in two steps. At first we derive a distribution function of copolymer chains with respect to…
Bottom-up assembly of nanocrystals (NCs) into ordered arrays, or superlattices (SLs), is a promising route to design materials with new functionalities, but the degree of control over assembly into functional structures remains challenging.…
We study the translocation of a semiflexible polymer through extended pores with patterned stickiness, using Langevin dynamics simulations. We find that the consequence of pore patterning on the translocation time dynamics is dramatic and…
Thermoresponsive polymers hold both fundamental and technological importance, but the essential physics driving their intriguing behavior is not wholly understood. We introduce a lattice framework that incorporates elements of Flory-Huggins…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
Mean-field techniques provide a rather accurate description of single-chain conformations in spatially inhomogeneous polymer systems containing interfaces or surfaces. Intermolecular correlations, however, are not described by the…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
A multiscale (micro-to-macro) analysis is proposed for the prediction of the finite strain behavior of composites with hyperelastic constituents and embedded localized damage. The composites are assumed to possess periodic microstructure…
Orientation and microstructure are investigated in sheared Brownian suspensions of hard dicolloidal particles, with the dicolloids modeled as two fused spheres of varying radii and center to center separations. Two different particle shapes…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
We study the effect of a random Flory-Huggins parameter in a symmetric diblock copolymer melt which is expected to occur in a copolymer where one block is near its structural glass transition. In the clean limit the microphase segregation…