NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2017, 8 (1), P. 108–120
Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study
I. A. Silanteva – St. Petersburg State University, Universitetskaya nab., 7/9, St. Petersburg, 199034, Russia; i.silanteva@spbu.ru; sila3@yandex.ru
A. A. Yurchenko – St. Petersburg State University, Universitetskaya nab., 7/9, St. Petersburg, 199034, Russia
P. N. Vorontsov-Velyaminov – St. Petersburg State University, Universitetskaya nab., 7/9, St. Petersburg, 199034, Russia
A. P. Lyubartsev – Stockholm University, Svante Arrhenius väg 16, Stockholm, 10691, Sweden
The entropic sampling Monte Carlo method within Wang-Landau algorithm is applied to investigate properties of a lattice model of strongly charged flexible 3-arm star-shaped poly-electrolyte. The density of states is calculated, from which the canonical properties of the system in a wide temperature range are obtained by simple integration. The effects of the arm length and the short-range monomer-monomer potential on the thermal and structural properties of star polyions are studied. We calculate such characteristics as mean square radius of gyration and its components, the radius vector of the center of mass, components of the tensor of inertia and parameters characterizing the shape of the polyion. In this work, we focus on how these characteristics are influenced by the change of the reduced temperature which, within the considered model, is a parameter combining the effect of real temperature, linear charge density and solvent dielectric permittivity. The coil-globule transition is observed in most of the considered cases, and for the polyions with the longest length of arms (24), the transition from a liquid globule to a solid-like state is observed. Comparison of polyelectrolyte models with neutral ones is given.
Keywords: star-shaped polymer, polyelectrolytes, lattice model, entropic sampling, Monte Carlo method, phase transition, solvent quality.
PACS 02.70.-c, 02.70.Uu, 05.10.Ln, 05.70.-a, 05.70.Fh, 07.05.Tp, 36.20.-r, 36.20.Hb, 64.60.-i, 64.70.Nd, 64.70.km, 64.70.pj, 65.40.Ba, 65.80.+n, 81.07.Nb, 82.20.Wt, 82.35.Lr, 87.10.Rt, 87.15.ak, 87.16.aj, 87.53.Wz, 87.55.K
DOI 10.17586/2220-8054-2017-8-1-108-120
Hi, Neat post. There is a problem with your web site in internet explorer, would test this… IE still is the market leader and a big portion of people will miss your excellent writing because of this problem.
Its like you read my mind! You seem to understand so much about this, like you wrote the guide in it or something. I feel that you can do with some p.c. to drive the message house a bit, however other than that, that is magnificent blog. A great read. I will definitely be back.
There is visibly a bunch to know about this. I assume you made various nice points in features also.
I’ve recently started a site, the information you provide on this site has helped me greatly. Thank you for all of your time & work.
I discovered your blog site on google and check a few of your early posts. Continue to keep up the very good operate. I just additional up your RSS feed to my MSN News Reader. Seeking forward to reading more from you later on!…
I am usually to blogging and i actually recognize your content. The article has really peaks my interest. I’m going to bookmark your site and preserve checking for brand spanking new information.