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We study the effect of electrostatic interactions on the distribution function of the end-to-end distance of a single polyelectrolyte chain in the rodlike limit. The extent to which the radial distribution function of a polyelectrolyte is…
We present results of Monte Carlo study of the monomer-monomer correlation functions, static structure factor and asphericity characteristics of a single homopolymer in the coil and globular states for three distinct architectures of the…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We examine the dynamics of strongly localized periodic solutions (discrete breathers) in two-dimensional array of coupled finite one-dimensional chains of oscillators. Localization patterns with both single and multiple localization sites…
We consider $O(1)$ dense loop model in a square lattice wrapped on a cylinder of odd circumference $L$ and calculate the exact densities of loops. These densities of loops are equal to the densities of critical bond percolation clusters on…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
We develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed-length bonds, with configurations updated through…
A special family of solvable five-vertex model is introduced on a square lattice. In addition to the usual nearest neighbor interactions, the vertices defining the model also interact alongone of the diagonals of the lattice. Such family of…
First a Friedmann-Robertson-Walker (FRW) universe filled with dust and a conformally invariant scalar field is quantized. For the closed model we find a discrete set of wormhole quantum states. In the case of flat spacelike sections we find…
Trapping macromolecules is impoartant for the study of their conformations, interactions, dynamics and kinetic processes. Here, we develop a variational approach which self-consistently introduces a mean force that controls the…
A lattice model of critical dense polymers is solved exactly for finite strips. The model is the first member of the principal series of the recently introduced logarithmic minimal models. The key to the solution is a functional equation in…
We describe method to discuss thermodynamics of a defected semi-flexible homo-polymer chain in the two and three dimensions using fully directed self-avoiding walk lattice model. The defects are located along a line and these defects are…
A statistical mechanical distance constraint model (DCM) is presented that explicitly accounts for network rigidity among constraints present within a system. Constraints are characterized by local microscopic free energy functions.…
We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters we…
Reptation theory has been highly successful in explaining the unusual material properties of entangled polymer solutions. It reduces the complex many-body dynamics to a single-polymer description where each polymer is envisaged to be…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
We study the interplay between entropy and topological constraints for a polymer chain in which sliding rings (slip-links) enforce pair contacts between monomers. These slip-links divide a closed ring polymer into a number of sub-loops…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
In this work, we study a class of nonlocal-in-time kinetic models of incompressible dilute polymeric fluids. The system couples a macroscopic balance of linear momentum equation with a mezoscopic subdiffusive Fokker-Planck equation…