相关论文: Polymers in Curved Boxes

We write exact equations for the thermodynamic properties of a linear polymer molecule confined to walk on a lattice of finite size. The dimension of the space in which the lattice resides can be arbitrary. We also calculate polymer…

We describe a simple Monte Carlo simulation method to calculate the free-energy cost of localizing a single monomer of a polymer confined to a cavity. The localization position is chosen to be on the inside surface of the confining cavity.…

Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…

We calculate the mean end-to-end distance ($R$) of a self-avoiding polymer encapsulated in an infinitely long cylinder with radius $D$. A self-consistent perturbation theory is used to calculate $R$ as a function of $D$ for impenetrable…

We introduce a method to design lightweight shell objects that are structurally robust under the external forces they may experience during use. Given an input 3D model and a general description of the external forces, our algorithm…

The local Casimir energy density for a massless scalar field associated with step-function potentials in a 3+1 dimensional spherical geometry is considered. The potential is chosen to be zero except in a shell of thickness $\delta$, where…

We consider a model mixture of hard colloidal spheres and non-adsorbing polymer chains in a theta solvent. The polymer component is modelled as a polydisperse mixture of effective spheres, mutually noninteracting but excluded from the…

We consider polymers in which M randomly selected pairs of monomers are restricted to be in contact. Analytical arguments and numerical simulations show that an ideal (Gaussian) chain of N monomers remains expanded as long as M<<N. This…

Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…

This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…

How accurate is pair additivity in describing interactions between soft polymer-based nanoparticles? Using numerical simulations we compute the free energy cost required to overlap multiple chains in the same region of space, and provide a…

Packing spheres efficiently in large dimension $d$ is a particularly difficult optimization problem. In this paper we add an isotropic interaction potential to the pure hard-core repulsion, and show that one can tune it in order to maximize…

We report extensive numerical simulations of different models of 2D polymer rings with internal elasticity. We monitor the dynamical behavior of the rings as a function of the packing fraction, to address the effects of particle deformation…

We consider a thin elastic sheet in the shape of a disk whose reference metric is that of a singular cone. I.e., the reference metric is flat away from the center and has a defect there. We define a geometrically fully nonlinear free…

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…

A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional…

We consider the escape of a flexible, self-avoiding polymer chain out of a confined geometry. By means of simulations, we demonstrate that the translocation time can be described by a simple scaling law that exhibits a nonlinear dependence…

An explicit expression is derived for the scattering function of a self-avoiding polymer chain in a $d$-dimensional space. The effect of strength of segment interactions on the shape of the scattering function and the radius of gyration of…

An eigenvalue problem arising in optimal insulation related to the minimization of the heat decay rate of an insulated body is adapted to enforce a positive lower bound imposed on the distribution of insulating material. We prove the…

I develop a kinetic mechanism to explain chain folding in polymer crystallization which is based on the competition between the formation of stems, which is due to frequent occupations of trans states along the chains in the supercooled…