Universal shape characteristics for the mesoscopic polymer chain via dissipative particle dynamics

作者：Kalyuzhnyi O^*; Ilnytskyi J M; Holovatch Yu; von Ferber C

来源：Journal of Physics: Condensed Matter , 2016, 28(50): 505101.

DOI：10.1088/0953-8984/28/50/505101

• polymers
• dissipative particle dynamics
• universality
• shape

In this paper we study the shape characteristics of a polymer chain in a good solvent using a mesoscopic level of modelling. The dissipative particle dynamics simulations are performed in 3D space at a range of chain lengths N. The scaling laws for the end-to-end distance and gyration radius are examined first and found to hold for N >= 10 yielding a reasonably accurate value for the Flory exponent.. Within the same interval of chain lengths, the asphericity, prolateness and some other shape characteristics of the chain are found to become independent of N. Their mean values are found to agree reasonably well with the respective theoretical results and lattice Monte Carlo (MC) simulations. We found the probability distribution for a wide range of shape characteristics. For the asphericity and prolateness they are quite broad, resembling in form the results of lattice MC simulations. By means of the analytic fitting of these distributions, the most probable values for the shape characteristics are found to supplement their mean values.

• 出版日期2016-12-21