相关论文: Understanding looping kinetics of a long polymer m…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
Molecular dynamics simulation of a generic polymer model is applied to study melts of polymers with different types of intrinsic stiffness. Important static observables of the single chain such as gyration radius or persistence length are…
The interplay of geometrical and topological entanglement in semiflexible knotted polymer rings confined inside a spherical cavity is investigated using advanced numerical methods. By using stringent and robust algorithms for locating…
In entangled polymer systems, there are several characteristic time scales, such as the entanglement time and the disengagement time. In molecular simulations, the longest relaxation time (the disengagement time) can be determined by the…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
In this paper we study the shape characteristics of a polymer chain in a good solvent using a mesoscopic level of modelling. The dissipative particle dynamics simulations are performed in the $3D$ space at a range of chain lengths $N$. The…
We propose a path for making quantitative analyses of mean-square displacement curves of polymer chains in the melt or in solution. The approach invokes a general functional form that accurately describes $g(t) \equiv \langle (\Delta…
Hydrodynamic slip of Newtonian liquids is a new phenomenon, the origin of which is not yet clarified. There are various direct and indirect techniques to measure slippage. Here we describe a method to characterize the influence of slippage…
A theory of diffusion-controlled intramolecular reactions of polymer chain in dilute solution is formulated. Our model is based on the widely used diffusion-reaction formalism of Wilemski and Fixman (J. Chem. Phys. 60, 866 (1974). Our model…
We analyze the motion of individual beads of a polymer chain using a discrete version of De Gennes' reptation model that describes the motion of a polymer through an ordered lattice of obstacles. The motion within the tube can be evaluated…
We study the reaction kinetics of end-functionalized polymer chains dispersed in an unreactive polymer melt. Starting from an infinite hierarchy of coupled equations for many-chain correlation functions, a closed equation is derived for the…
Polymer-related materials exhibit rich glassy behaviors at different length scales due to their various molecular structures and topological constraints. Recent studies have identified transient interpenetration of the long-chain rings…
We consider dynamics of an isolated polymer chain with a chemically active end-bead on a 2D solid substrate containing immobile, randomly placed chemically active sites (traps). For a particular situation when the end-bead can be…
Topological constraints (TCs) between polymers determine the behaviour of complex fluids such as creams, oils and plastics. Most of the polymer solutions used every day life employ linear chains; their behaviour is accurately captured by…
Synthesis problems for linkages in kinematics often yield large structured parameterized polynomial systems which generically have far fewer solutions than traditional upper bounds would suggest. This paper describes statistical models for…
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…
We study the influence of some quenched disorder in the sequence of monomers on the entropic elasticity of long polymeric chains. Starting from the Kratky-Porod model, we show numerically that some randomness in the favoured angles between…
The one dimensional dimer model is investigated and the localization length calculated exactly. The presence of delocalized states at $E_c = \epsilon_{a,b}$ of two possible values of the chemical potential in case of…
We study the conformational properties of complex polymer macromolecules, consisting in general of $n$ subsequently connected chains (blocks) of different lengths and distinct chemical structure. Depending on the solvent conditions, the…
Soft porous materials, such as biological tissues and soils, are exposed to periodic deformations in a variety of natural and industrial contexts. The detailed flow and mechanics of these deformations have not yet been systematically…