Related papers: Helix formation in linear achiral dendronized poly…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
Dense polyhedron packings are useful models of a variety of condensed matter and biological systems and have intrigued scientists mathematicians for centuries. Recently, organizing principles for the types of structures associated with the…
Evidence of a special chiral nematic phase is provided using numerical simulation and Onsager theory for systems of hard helical particles. This phase appears at the high density end of the nematic phase, when helices are well aligned, and…
We report molecular dynamics simulations of a system of repulsive, polymer-tethered colloidal particles. We use an explicit polymer model to explore how the length and the behavior of the polymer (ideal or self-avoiding) affect the ability…
Hard-core/soft shell (HCSS) particles have been shown to self-assemble into a remarkably rich variety of structures under compression due to the simple interplay between the hard-core and soft-shoulder length scales in their interactions.…
A hybrid helical structure of equal-sized hard spheres in cylindrical confinement was discovered as a 'by-product' of the recently developed sequential deposition approach [Physical Review E 84, 050302(R) (2011)] for constructing the…
Multi-component aggregates are being intensively researched in various fields because of their highly tunable properties and wide applications. Due to the complex configurational space of these systems, research would greatly benefit from a…
We present a method for discovering dense packings of general convex hard particles and apply it to study the dense packing behavior of a one-parameter family of particles with tetrahedral symmetry representing a deformation of the ideal…
A theoretical study of the emergence of helices in the wake of precipitation fronts is presented. The precipitation dynamics is described by the Cahn-Hilliard equation and the fronts are obtained by quenching the system into a linearly…
The influence of immobile filler particles (spheres, fibers, platelets) on polymer blend phase separation is investigated computationally using a generalization of the Cahn-Hilliard-Cook (CHC) model. Simulation shows that the selective…
A nonequilibrium molecular dynamics computer simulation on microsegregated solutions of symmetrical diblock copolymers is reported. As the polymer concentration increases, the system undergoes phase transitions in the following order: body…
Possible dimerization patterns and electronic structures in fullerene tubules as the one-dimensional pi-conjugated systems are studied with the extended Su-Schrieffer-Heeger model. We assume various lattice geometries, including helical and…
There is considerable interest in understanding and controlling topological defects in nematic liquid crystals (LCs). Confinement, in the form of droplets, has been particularly effective in that regard. Here, we employ the Landau-de Gennes…
Possible dimerization patterns and electronic structures in fullerene tubules as the \pi-conjugated systems are studied with the extended Su-Schrieffer- Heeger model. We assume various lattice geometries, including helical and nonhelical…
Simple rectilinear polygons (i.e. rectilinear polygons without holes or cutpoints) can be regarded as finite rectangular cell complexes coordinatized by two finite dendrons. The intrinsic $l_1$-metric is thus inherited from the product of…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
Chiral photonics aims to control and engineer light handedness for many applications in optical communications, biological and chemical sensing, and quantum technologies. While traditional approaches focus on engineering strong linear…
Chirality in polymeric systems enables a wide range of emergent optical, mechanical, and transport phenomena, yet a unified framework that quantitatively connects molecular-scale geometry to chiral behavior remains lacking. Existing…
The non-linear response of entangled polymers to shear flow is complicated. Its current understanding is framed mainly as a rheological description in terms of the complex viscosity. However, the full picture requires an assessment of the…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…