Monte Carlo simulations of a single polymer chain under extension above and below the Θ temperature

1996 ◽  
Vol 53 (1) ◽  
pp. 838-845 ◽  
Author(s):  
M. Wittkop ◽  
S. Kreitmeier ◽  
D. Göritz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polymer Chain ◽  
Single Polymer Chain

Influence of chain stiffness on knottedness in single polymers

2013 ◽  
Vol 41 (2) ◽  
pp. 528-532 ◽  
Author(s):  
Peter Virnau ◽  
Florian C. Rieger ◽  
Daniel Reith
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Present Article ◽  
Polymer Chain ◽  
Model System ◽  
Viral Capsids ◽  
Chain Stiffness ◽  
Single Polymer Chain

In the present article, we investigate and review the influence of chain stiffness on self-entanglements and knots in a single polymer chain with Monte Carlo simulations spanning good solvent, theta and globular phases. The last-named are of particular importance as a model system for DNA in viral capsids. Intriguingly, the dependence of knot occurrence and complexity with increasing stiffness is non-trivial, but can be understood with a few simple concepts outlined in the present article.

Monte Carlo simulations of the adsorption of a single polymer chain on rough surfaces

Polymer ◽  
1997 ◽  
Vol 38 (7) ◽  
pp. 1607-1613 ◽  
Author(s):  
W. Gottstein ◽  
S. Kreitmeier ◽  
M. Wittkop ◽  
D. Göritz ◽  
F. Gotsis
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polymer Chain ◽  
Rough Surfaces ◽  
Single Polymer Chain

scholarly journals Monte Carlo simulations of a single polymer chain under an external force in two and three dimensions

1994 ◽  
Vol 49 (6) ◽  
pp. 5472-5476 ◽  
Author(s):  
M. Wittkop ◽  
J.-U. Sommer ◽  
S. Kreitmeier ◽  
D. Göritz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Polymer Chain ◽  
External Force ◽  
Three Dimensions ◽  
Single Polymer Chain

scholarly journals Diffusive properties of solvent molecules in the neighborhood of a polymer chain as seen by Monte-Carlo simulations

Soft Matter ◽  
2016 ◽  
Vol 12 (25) ◽  
pp. 5519-5528 ◽  
Author(s):  
M. Kozanecki ◽  
K. Halagan ◽  
J. Saramak ◽  
K. Matyjaszewski
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Chain Length ◽  
Polymer Chain ◽  
Polymer Solutions ◽  
Solvent Molecules

The influence of both polymer chain length and concentration on the mobility of solvent molecules in polymer solutions was studied by Monte Carlo simulations with the use of the dynamic lattice liquid (DLL) model.

Simulation of diffusion motion of ionomers using Monte Carlo algorithm

2020 ◽  
Vol 34 (25) ◽  
pp. 2050271
Author(s):  
Kai-Li Xue ◽  
Yun-Feng Hu ◽  
Xu-Chen Yu ◽  
Ji-Xuan Hou
Keyword(s):  
Monte Carlo ◽  
Polymer Chain ◽  
Mean Square Displacement ◽  
Boltzmann Distribution ◽  
Monte Carlo Algorithm ◽  
Theoretical Predictions ◽  
Diffusion Motion ◽  
Simulation Results ◽  
Single Polymer Chain ◽  
Diffusion Function

We present a simple model of ionomers, namely a single polymer chain in a series of fixed attractors. In analogy to ionized bead’s claws of surrounding chains, the set of attractors can affectively slow down the diffusion motion of the target chain. The monomer mean-square displacement of ionomers is studied by using Monte Carlo algorithm, and compared with the prediction of the sticky Rouse model. The diffusion motion properties of ionomers are explored in three aspects, including the chain length of the polymer, the depth of the potential well and the number of ionic groups. The results show that a plateau appears in the monomer diffusion function due to the attraction of the attractors to the claws. However, comparative theoretical predictions and simulation results show that there exists some discrepancy between them. Therefore, the relaxation time distribution of polymer chain motion is explored. The simulation results confirm that the association lifetime is decreasing exponentially, and the expected values of the association lifetime satisfy the Boltzmann distribution as shown by the results. These results perfectly explain the deviation between the simulation data and the theoretical results.

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