Related papers: The properties of fully flexible Lennard-Jones cha…
We use lattice-Boltzmann molecular dynamics (LBMD) simulations to study the compression of a confined polymer immersed in a fluid and pushed by a large spherical colloid with a diameter comparable to the channel width. We examined the…
Motivated by the idea that intrinsically disordered proteins (IDPs) condense into liquid-like droplets within cells, we carry out Monte Carlo simulations of a polymer lattice model to study the relationship between charge patterning and…
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111)…
Using the framework of Wertheim's thermodynamic perturbation theory we develop the first density functional theory which accounts for intramolecular association in chain molecules. To test the theory new Monte Carlo simulations are…
Single linear polymer chains in dilute solutions under good solvent conditions are studied by Monte Carlo simulations with the pruned-enriched Rosenbluth method up to the chain length $N \sim {\cal O}(10^4)$. Based on the standard simple…
Using molecular dynamics simulations we study the temperature-density phase diagram of a simple model system of particles in two dimensions. In addition to translational degrees of freedom, each particle has two internal states and…
We present a scaling theory and Monte Carlo (MC) simulation results for a flexible polymer chain slowly dragged by one end into a nanotube. We also describe the situation when the completely confined chain is released and gradually leaves…
The theory of nematic-smectic phase transition in the system of uniform semi-flexible chains with hard-core repulsion is presented. Both the general density-functional formalism the tube-model calculation show that the flexibility of the…
We investigate the dynamics and the pathways of the collapse of a single, semiflexible polymer in a poor solvent via 3-D Brownian Dynamics simulations. Earlier work indicates that the condensation of semiflexible polymers generically…
We report on self-assemblies formed from spherical patchy particles interacting by a long-range attraction through a patch region in a two-dimensional system. We performed Monte Carlo simulations to find stable structures in a system with…
Dynamics of a chain of interacting parity-time invariant nonlinear dimers is investigated. A dimer is built as a pair of coupled elements with equal gain and loss. A relation between stationary soliton solutions of the model and solitons of…
A novel mechanical approach is developed to explore by means of atom-scale simulation the concept of line tension at a solid-liquid-vapor contact line as well as its dependence on temperature, confinement, and solid/fluid interactions. More…
Polymer chains decorated with a fraction of monomers capable of forming reversible bonds form transient polymer networks that are important in soft and biological systems. If chains are flexible and the attractive monomers are all of the…
We consider a lattice model of a semiflexible homopolymer chain in a bad solvent. Beside the temperature $T$, this model is described by (i) a curvature energy $\varepsilon_h$, representing the stiffness of the chain (ii) a…
Planar/flat configurations of fixed-angle chains and trees are well studied in the context of polymer science, molecular biology, and puzzles. In this paper, we focus on a simple type of fixed-angle linkage: every edge has unit length…
We discuss bi-structures with one or two long bonds in the central part of the strained monoatomic chains appearing abruptly as a result of hard bifurcations of the static form with increasing strain above some critical value. Structures of…
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…
Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent…
The dynamics of a single chain tethered to an interface and in contact with a cross-linked network is examined numerically. When the network is put in contact with the tethered chain, the chain moves with dynamics that are highly…
We study the properties of a parity- and time-reversal- (PT) symmetric tight-binding chain of size N with position-dependent hopping amplitude. In contrast to the fragile PT-symmetric phase of a chain with constant hopping and imaginary…