Related papers: An integral equation approach to effective interac…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…
We study the density-density correlation function of the dense random heteropolymer solutions. We show that a phase transition is possible due to the heterogeneity of polymers. We also show that the critical behavior of the system is…
In this paper the percolation of monomers on a square lattice is studied as the particles interact with either repulsive or attractive energies. By means of a finite-size scaling analysis, the critical exponents and the scaling collapsing…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Lattice model of directed self avoiding walk is used to investigate adsorption properties of a semiflexible sequential copolymer chain on an impenetrable curved surface on a hexagonal lattice in two dimensions. Walks of the copolymer chains…
Biological polymers, such as intrinsically disordered proteins, play a central role in cellular biology, including mediating phase separation and controlling activity of biological condensates. The physical properties and functions of…
We study the conformational properties of heteropolymers containing two types of monomers A and B, modeled as self-avoiding random walks on a regular lattice. Such a model can describe in particular the sequences of hydrophobic and…
The exact grand-canonical solution of a generalized interacting self-avoid walk (ISAW) model, placed on a Husimi lattice built with squares, is presented. In this model, beyond the traditional interaction $\omega_1=e^{\epsilon_1/k_B T}$…
A computational method is developed to work on an inverse equilibrium problem with an interest towards applications with protein folding. In general, we are given a set of equilibrium confgiurations and want to derive the most probable…
We study if commonly used nucleon-nucleon effective interactions, obtained from fitting the properties of cold nuclear matter and of finite nuclei, can properly describe the hot dense nuclear matter produced in intermediate-energy heavy-ion…
We use complete enumeration and Monte Carlo techniques to study self--avoiding walks with random nearest--neighbor interactions described by $v_0q_iq_j$, where $q_i=\pm1$ is a quenched sequence of ``charges'' on the chain. For equal numbers…
We make use of the previously developed formalism for a monomer ensemble and include angular dependence of the segments of the polymer chains thus described. In particular we show how to deal with stiffness when the polymer chain is…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We demonstrate how an iterative method for potential inversion from distribution functions developed for simple liquid systems can be generalized to polymer systems. It uses the differences in the potentials of mean force between the…
The Matrix Product method (MPM) has been used in the past to generate variational ansatzs of the ground state (GS) of spin chains and ladders. In this paper we apply the MPM to study the GS of conjugated polymers in the valence bond basis,…
This paper studies a polymer chain in the vicinity of a linear interface separating two immiscible solvents. The polymer consists of random monomer types, while the interface carries random charges. Both the monomer types and the charges…
We analyze the effect of polydispersity in the arm number on the effective interactions, structural correlations and the phase behavior of star polymers in a good solvent. The effective interaction potential between two star polymers with…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We study the one- and two- dimensional extended Hubbard model by means of the Composite Operator Method within the 2-pole approximation. The fermionic propagator is computed fully self-consistently as a function of temperature, filling and…
The nucleus-nucleus potential is calculated in the frame work of the double folding model (DFM) to obtain the Coulomb barrier parameters (barrier position and height), starting from M3Y-Reid nucleon-nucleon interaction and realistic nuclear…