Related papers: An integral equation approach to effective interac…
Following the Flory ideality hypothesis intrachain and interchain excluded volume interactions are supposed to compensate each other in dense polymer systems. Multi-chain effects should thus be neglected and polymer conformations may be…
We consider a directed polymer of length $N$ interacting with a linear interface. The monomers carry i.i.d. random charges $(\omega_i)_{i=1}^N$ taking values in $\mathbb{R}$ with mean zero and variance one. Each monomer $i$ contributes an…
Angular correlations in dense solutions and melts of flexible polymer chains are investigated with respect to the distance $r$ between the bonds by comparing quantitative predictions of perturbation calculations with numerical data obtained…
We study the model of a partially directed flexible or semi-flexible homopolymer on a square lattice, subject to an externally applied force, in a direction either parallel to, or perpendicular to the preferred direction. The polymer is…
The aim of this paper is to investigate the distribution of a continuous polymer in the presence of an attractive finitely supported potential. The most intricate behavior can be observed if we simultaneously and independently vary two…
We present a Bethe approximation to study lattice models of linear polymers. The approach is variational in nature and based on the cluster variation method (CVM). We focus on a model with $(i)$ a nearest neighbor attractive energy…
We have performed HNC calculations for dense beryllium plasma as studied experimentally using x-ray Thomson scattering, recently. We treated non-equilibrium situations with different electron and ion temperatures which are relevant in…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
Phase separation in polymer solutions often correlates with single-chain and two-chain properties, such as the single-chain radius of gyration, Rg, and the pairwise second virial coefficient, B22. However, recent studies have shown that…
In our recent work [H. Zhang, F.X. Trias, A. Oliva, D. Yang, Y. Tan, Y. Sheng. PIBM: Particulate immersed boundary method for fluid-particle interaction problems. Powder Technology. 272(2015), 1-13.], a particulate immersed boundary method…
To model the propagation of large water waves and associated loads applied to offshore structures, scientists and engineers have a need of fast and accurate models. A wide range of models have been developped in order to predict wave-fields…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…
Jumps between neighboring minima in the energy landscape of both homopolymeric and heteropolymeric chains are numerically investigated by determining the average escape time from different valleys. The numerical results are compared to the…
We present an attempt to build up a new two-body effective potential for hydrogen fluoride, fitted to theoretical and experimental data relevant not only to the gas and liquid phases, but also to the crystal. The model is simple enough to…
We consider equilibrium relaxation properties of the end-to-end distance and of principal components in a one-dimensional polymer chain model with nonlinear interaction between the beads. While for the single-well potentials these…
We have developed a theory of polymer entanglement using an extended Cahn-Hilliard functional, with two extra terms. One is a nonlocal attractive term, operating over mesoscales, which is interpreted as giving rise to entanglement, and the…
We explain how to compute correlation functions at zero temperature within the framework of the quantum version of the Separation of Variables (SoV) in the case of a simple model: the XXX Heisenberg chain of spin 1/2 with twisted…
Dynamics of a polymer chain in solution gets significantly affected by the temperature and the frictional forces arising due to solvent viscosity. Here, using an explicit solvent framework for polymer simulation with the liberty to tune the…
Cells contain multiple condensates which spontaneously form due to the heterotypic interactions between their components. Although the proteins and disordered region sequences that are responsible for condensate formation have been…
The screening of hydrodynamic interactions (HI) essentially affects macroscopic properties of polymeric solutions. This screening depends not only on the polymer concentration but has a dynamic nature. In the present work, a bead-spring…