Related papers: Assessing the polymer coil-globule state from the …
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
We study the dynamics of a tagged monomer of a Rouse polymer for different initial configurations. In the case of free evolution, the monomer displays subdiffusive behavior with strong memory of the initial state. In presence of either…
Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the…
The state space of a polymer molecule is analysed. We show how the size of the state space can be reduced on the basis of symmetry. In the reduced state space, the probability of a new state (termed below as class) is equal to the number of…
As an example for the interplay of structure, dynamics, and phase behavior of macromolecular systems, this article focuses on the problem of bottle-brush polymers with either rigid or flexible backbones. On a polymer with chain length…
Active polymeric systems exhibit a rich spectrum of non-equilibrium phenomena arising from stochastic forces that explicitly break detailed balance. Despite the rapid growth of experimental and numerical studies, analytical progress remains…
In this paper, we construct an effective model for the dynamics of an excluded-volume chain under confinement, by extending the formalism of Rouse modes. We make specific predictions about the behavior of the modes for a single polymer…
The correlation diagram of the vibrational energy spectra associated with the stretching modes of triatomic molecules such as CO$_2$ and H$_2$O is analyzed by means of two interacting Morse oscillators. By considering a linear dependence of…
Two-dimensional infrared (2DIR) spectroscopy is widely used to study molecular dynamics but it is typically restricted to solid and liquid phase samples and modest spectral resolution. Only recently, its potential to study gas-phase…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
Spin coating is an out-of-equilibrium technique for producing polymer films and colloidal crystals quickly and reproducibly. In this review, we present an overview of theoretical and experimental studies of the spin coating of colloidal…
Polysaccharides are semi-flexible polymers composed of sugar residues with a myriad of important functions including structural support, energy storage and immunogenicity. The local conformation of such chains is a crucial factor governing…
Using the language of the Flory chi parameter, we develop a theory that unifies the treatment of the single-chain structure and the solution thermodynamics of polymers in poor solvents. The structure of a globule and its melting…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
We study helix-coil transitions in an all-atom model of polyalanine. Molecules of up to length 30 residues are investigated by multicanonical simulations. Results from two implicit solvent models are compared with each other and with that…
We develop a non-Gaussian variational approach that enables us to study both equilibrium and far-from-equilibrium physics of the two-dimensional Fermi polaron. This method provides an unbiased analysis of the polaron-to-molecule phase…
Granular materials often segregate under mechanical agitation, which differs from the expectation of mixing. It is well known that a bidisperse mixture of granular materials in a partially filled rotating cylinder exhibits alternating bands…
We present molecular dynamics simulations on the structural relaxation of a simple bead-spring model for polymer blends. The introduction of a different monomer size induces a large time scale separation for the dynamics of the two…
We study the half-space log-gamma polymer model with stationary initial conditions. We derive exact formulas for the distribution of the partition function along the diagonal across the entire High density phase and Low density phase. We…
We present results from extensive Monte Carlo simulations of polymer models where each lattice site can be visited by up to $K$ monomers and no restriction is imposed on the number of bonds on each lattice edge. These \textit{multiple…