Related papers: Accurate effective pair potentials for polymer sol…
We present an exact solution of the discrete wormlike chain (DWLC) model describing a single semiflexible polymer under arbitrary external force. Through exact closure relations between pair angular correlations and single-site angular…
We investigate the anomalous dynamics of unentangled polymer melts. The proposed equation of motion formally relates the anomalous center-of-mass diffusion, as observed in computer simulations and experiments, to the nature of the effective…
We present analyses of substantially extended series for both interacting self-avoiding walks (ISAW) and polygons (ISAP) on the square lattice. We argue that these provide good evidence that the free energies of both linear and ring…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
In polymer physics it is typically assumed that excluded volume interactions are effectively screened in polymer melts. Hence, chains could be described by an effective random walk without excluded volume interactions. In this letter, we…
In this paper, the looping kinetics of a long polymer chain in solution has been investigated by using two state model, where one state represents open chain polymer molecule and the other represents closed chain polymer molecule. The…
Self-avoiding walk (SAW) represents linear polymer chain on a large scale, neglecting its chemical details and emphasizing the role of its conformational statistics. The role of the latter is important in formation of agglomerates and…
Polymer chains undergoing a continuous adsorption-desorption transition are studied through extensive computer simulations. A three-dimensional self-avoiding walk lattice model of a polymer chain grafted onto a surface has been treated for…
We study via Monte Carlo simulation a generalisation of the so-called vertex interacting self-avoiding walk (VISAW) model on the square lattice. The configurations are actually not self-avoiding walks but rather restricted self-avoiding…
The rate of escape of polymers from a two-dimensionally confining potential well has been evaluated using self-avoiding as well as ideal chain representations of varying length, up to 80 beads. Long timescale Langevin trajectories were…
We perform a Monte Carlo study of $N$-step self-avoiding walks, attached to the corner of an impenetrable wedge in two dimensions ($d=2$), or the tip of an impenetrable cone in $d=3$, of sizes ranging up to $N=10^6$ steps. We find that the…
The repulsive interaction between two atoms at short distances is studied in order to explore the range of validity of standard first-principles simulation techniques and improve the available short-range potentials for the description of…
A fundamental paradigm in polymer physics is that macromolecular conformations in equilibrium can be described by universal scaling laws, being key for structure, dynamics, and function of soft (biological) matter and in the materials…
The self-avoid random walk algorithm has been extensively used in the study of polymers. In this work we study the basic properties of the trajectories generated with this algorithm when two interactions are added to it: contact and folding…
Controlling the structure of polymer solutions near a solid surface is crucial for many industrial processes, as it significantly impacts solution flow and influences slip at the interface. To date, only a few techniques have been developed…
The pair correlation function of charge stabilized colloidal particles under strongly sheared conditions is studied using the analytical intermediate asymptotics method recently developed in [L. Banetta and A. Zaccone, Phys. Rev. E 99,…
The determination of the pair potential $v({\bf r})$ that accurately yields an equilibrium state at positive temperature $T$ with a prescribed pair correlation function $g_2({\bf r})$ or corresponding structure factor $S({\bf k})$ in…
We simulate model systems of charged spherical particles in their counterion solution and measure the thermodynamic pressure and the pair distribution function from which we derive effective potentials of mean force. For a system with only…
A new potential of mean force is proposed for colloidal dispersions, which is obtained from coarse grained, pair interactions between colloidal particles formed by the explicit grouping of particles that are themselves groups of atoms and…
We investigate semi-stiff interacting self-avoiding walks on the square lattice with random impurities. The walks are simulated using the flatPERM algorithm and the inhomogeneity is realised as a random fraction of the lattice that is…