相关论文: Fine-Tuning of Colloidal Polymer Crystals by Molec…
We have statistically characterized the self-assembly of multi-layer polystyrene colloidal crystals, using the technique of vertical deposition, with parameters chosen to produce thick layers of self-assembled crystals in one deposition…
We study the relaxation dynamics of a coarse-grained polymer chain at different degrees of stretching by both analytical means and numerical simulations. The macromolecule is modelled as a string of beads, connected by anharmonic springs,…
We present a new Monte-Carlo method for estimating the chemical potential of model polymer systems. The method is based upon the gradual insertion of a penetrable `ghost' polymer into the system and is effective for large chain lengths and…
Several recently proposed semi--automatic and fully--automatic coarse--graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for multi--atom units or super--atoms from atomistic…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
Motivated by recent experiments on colloidal systems with competing attractive and repulsive interactions, we simulate a two-dimensional system of colloids with competing interactions that can undergo fragmentation. In the absence of any…
Frank-Kasper (F-K) phases form an important set of large-cell crystalline structures describing many inter-metallic alloys. They are usually described in term of their atomic environments, with atoms having $12, 14, 15$ and $16$ neighbours,…
This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…
Some recent work pointed out the usefulness of taking a large-deviation perspective when trying to extract anything resembling a macroscopic order parameter from a computer simulation. In this paper we note that the end-to-end distance of…
We present design and implementation of a chain of particles that can be programmed to fold the chain into a given curve. The particles guide an external force to fold, therefore the particles are simple and amenable for miniaturization. A…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We analyze the freezing and collapse transition of a simple model for flexible polymer chains on simple cubic and face-centered cubic lattices by means of sophisticated chain-growth methods. In contrast to bond-fluctuation polymer models in…
We consider three different continuum polymer models, that all depend on a tunable parameter r that determines the strength of the excluded-volume interactions. In the first model chains are obtained by concatenating hard spherocylinders of…
We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
Given recipe of qualitative, kinetic modelling by geometric methods of three-dimensional dendritic crystals. Characteristic features of the perturbations appearing on the surface of a spherical body, leading to different scenarios of the…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
The Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small…
We present a computationally efficient multiscale method for preparing equilibrated, isotropic long chain model polymer melts. As an application we generate Kremer-Grest melts of $1000$ chains with $200$ entanglements and $25000$-$2000$…