Related papers: Machine Learning-Assisted Profiling of Ladder Poly…
We present a comprehensive approach to characterizing labyrinthine structures that often emerge as a final steady state in pattern forming systems. We employ advanced machine learning based pattern recognition techniques to identify the…
We use an off - lattice bead - spring model of a self - avoiding polymer chain immersed in a 3-dimensional quenched random medium to study chain dynamics by means of a Monte - Carlo (MC) simulation. The chain center of mass mean-squared…
We show how a Monte Carlo method for generating self-avoiding walks on lattice geometries which employs a binary-tree data structure can be adapted for hard-sphere polymers with continuous degrees of freedom. Data suggests that the time per…
Scanning probe experiments such as scanning tunneling microscopy (STM) and atomic force microscopy (AFM) on strongly correlated electronic systems often reveal complex pattern formation on multiple length scales. By studying the universal…
Clusters of wave-scattering oscillators offer the ability to passively control wave energy in elastic continua. However, designing such clusters to achieve a desired wave energy pattern is a highly nontrivial task. While the forward…
We investigate solid-solid and solid-liquid transitions of elastic flexible off-lattice polymers with Lennard-Jones monomer-monomer interaction and anharmonic springs by means of sophisticated variants of multicanonical Monte Carlo methods.…
The iterative conditional branchings appear in various sensitive algorithms, like the modular exponentiation in the RSA cryptosystem or the scalar multiplication in ellipticcurve cryptography. In this paper, we abstract away the desirable…
A crystal lattice, when confined to the surface of a cylinder, must have a periodic structure that is commensurate with the cylinder circumference. This constraint can frustrate the system, leading to oblique crystal lattices or to…
We study bottlebrush macromolecules in a good solvent by small-angle neutron scattering (SANS), static light scattering (SLS), and dynamic light scattering (DLS). These polymers consist of a linear backbone to which long side chains are…
We describe and analyze some Monte Carlo methods for manifolds in Euclidean space defined by equality and inequality constraints. First, we give an MCMC sampler for probability distributions defined by un-normalized densities on such…
A comparative simulation study of polymer brushes formed by grafting at a planar surface either flexible linear polymers (chain length $N_L$) or (non-catenated) ring polymers (chain length $N_R=2 N_L$) is presented. Two distinct off-lattice…
Single crystal inelastic neutron scattering data contain rich information about the structure and dynamics of a material. Yet the challenge of matching sophisticated theoretical models with large data volumes is compounded by computational…
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…
We consider the force on the end of a polymer chain being pulled through a network at velocity $v$, using computer simulations. We develop algorithms for measuring the force on the end of the chain using lattice models of polymers. Our…
Magnetron sputtering is an essential technique in combinatorial materials science, enabling the efficient synthesis of thin-film materials libraries with continuous compositional gradients. For exploring multidimensional search spaces,…
Machine-learning (ML) models in polymer science typically treat a polymer as a single, perfectly defined molecular graph, even though real materials consist of stochastic ensembles of chains with distributed lengths. This mismatch between…
Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds, that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their…
The shape of a polymer plays an important role in determining its interactions with other molecules and with the environment, and is in turn affected by both of them. As a consequence, in the literature the shape properties of a chain in…
We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their…
We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tethered membrane. By means of extensive parallel tempering…