Related papers: Atomistic study of macroscopic analogs to short ch…
We consider a one-dimensional unpinned chain of harmonic oscillators with random masses. We prove that after hyperbolic scaling of space and time the distributions of the elongation, momentum and energy converge to the solution of the Euler…
We summarize and extend some of the results obtained recently for the microscopic and macroscopic behavior of a pinned harmonic chain, with random velocity flips at Poissonian times, acted on by a periodic force {at one end} and in contact…
My means of extensive Monte Carlo simulations the mean radius of gyration and the end-to-end distance are calculated for a single chain in a solvent over a broad range of volume fractions, pressures and temperatures. Our results indicate…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
In order to study long chain polymers many lattice models accommodate a pulling force applied to a particular part of the chain, often a free endpoint. This is in addition to well-studied features such as energetic interaction between the…
The thermally assisted detachment of a self-avoiding polymer chain from an adhesive surface by an external force applied to one of the chain ends is investigated. We perform our study in the "fixed height" statistical ensemble where one…
Polymeric materials that couple deformation and electrostatics have the potential for use in soft sensors and actuators with potential applications ranging from robotic, biomedical, energy, aerospace and automotive technologies. In contrast…
We investigate the cooperative effects of a single finite chain of monomers near an attractive substrate by first constructing a conformational pseudo-phase diagram based on the thermal fluctuations of energetic and structural quantities.…
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…
The non-equilibrium structural and dynamical properties of flexible polymers confined in a square microchannel and exposed to a Poiseuille flow are investigated by mesoscale simulations. The chain length and the flow strength are…
Understanding the collective actuation of microscopic structures driven by external fields can lead to the development of next-generation autonomous machines. With this goal in mind, we investigated light-induced collective motion of…
In thermally fluctuating long linear polymeric chain in solution, the ends come from time to time into a direct contact or a close vicinity of each other. At such an instance, the chain can be regarded as a closed one and thus will form a…
Computer simulations show that liquids of molecules with harmonic intramolecular bonds may have "pseudoisomorphic" lines of approximately invariant dynamics in the thermodynamic phase diagram. We demonstrate that these lines can be…
The phase structure of a homopolymer chain is investigated in terms of a universal theoretical model, designed to describe the infrared limit of slow spatial variations. The effects of chirality are studied and compared with the influence…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
This work introduces a methodology for the statistical mechanical analysis of polymeric chains under tension controlled by optical or magnetic tweezers at thermal equilibrium with an embedding fluid medium. The response of single bonds…
The time-dependent transverse response of stiff polymers, represented as weakly-bending wormlike chains (WLCs), is well-understood on the linear level, where transverse degrees of freedom evolve independently from the longitudinal ones. We…
We have used computer simulation to study the collapse of a hydrophobic chain in water. We find that the mechanism of collapse is much like that of a first order phase transition. The evaporation of water in the vicinity of the polymer…
We calculate the temperature of the atoms in the field of counter-propagating stochastic light waves (the chaotic-field model). We show that the temperature of the atomic ensemble depends on the autocorrelation time of the waves, their…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…