相关论文: Soft particle model for block copolymers
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Amphiphilic block copolymer solutions form various micellar structures including micelles and vesicles. We applied the density functional theory for block copolymers which we have proposed to amphiphilic block copolymer systems. The 3…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
We report a new computational approach to model hard-soft block copolymers like polyurea as a liquid crystalline polymer to understand their microstructural evolution due to mechanical loading. The resulting microstructure closely resembles…
A phenomenological mean-field theory is used to investigate the properties of solvent-diluted di-block copolymers (BCP), in which the two BCP components (A and B) form a variety of phases that are diluted by a solvent (S). Using this…
We theoretically study the propagation of light through a cold atomic medium, where the effects of motion, laser intensity, atomic density, and polarization can all modify the properties of the scattered light. We present two different…
Based on large-scale Monte Carlo simulations on lattice the energy probability distribution functions are investigated for a large set of primary sequences in distinct models of copolymers at low temperatures below transitions to compacted…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
A coarse-grained molecular model, which consists of a spherical particle and an orientation vector, is proposed to simulate lipid membrane on a large length scale. The solvent is implicitly represented by an effective attractive interaction…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
We studied the Soret effect in binary dimer-monomer mixtures using non-equilibrium molecular dynamics simulations and investigated the pure contribution of the internal degree of freedom of flexible molecules to the Soret effect. We…
Adsorption of dimers is modelled using random sequential adsorption algorithm. The interaction between molecules is given by screened electrostatic potential. The paper focuses on the properties of adsorbed monolayers as well as the…
The Moliere theory of multiple Coulomb scattering is modified to take into account difference between scattering off atomic nuclei and electron. A simple analytical expression for angular distribution of charged particles passing through a…
We introduce and test via molecular simulation a simple model for predicting the manner in which interparticle interactions and thermodynamic conditions impact the single-particle free-volume distributions of equilibrium fluids. The model…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
We show how to coarse grain polymers in a good solvent as single particles, interacting with density-independent or density-dependent interactions. These interactions can be between the centres of mass, the mid-points or end-points of the…
By means of extensive Monte Carlo simulations of the bond fluctuation model, we study the effect of adding AB diblock copolymers on the properties of an interface between demixed homopolymer phases. The parameters are chosen such that the…
The polymer systems are discussed in the framework of the Landau-Ginzburg model. The model is derived from the mesoscopic Edwards hamiltonian via the conditional partition function. We discuss flexible, semiflexible and rigid polymers. The…
Using exact enumeration methods and Monte Carlo simulations we study the phase diagram relative to the conformational transitions of a two dimensional diblock copolymer. The polymer is made of two homogeneous strands of monomers of…
We compare two theoretical approaches to dielectric diblock copolymer melts in an external electric field. The first is a relatively simple analytic expansion in the relative copolymer concentration, and includes the full electrostatic…