000014679 001__ 14679
000014679 005__ 20161115100158.0
000014679 04107 $$aeng
000014679 046__ $$k2016-08-21
000014679 100__ $$aKhomami, Bamin
000014679 24500 $$aLarge-scale Brownian dynamics simulations of polymeric solutions

000014679 24630 $$n24.$$p24th International Congress of Theoretical and Applied Mechanics - Book of Papers
000014679 260__ $$bInternational Union of Theoretical and Applied Mechanics, 2016
000014679 506__ $$arestricted
000014679 520__ $$2eng$$aExcluded volume (EV) and hydrodynamic interactions (HI) play a central role in macromolecular dynamics under equilibrium and nonequilibrium settings, specifically in determining the concentration dependence of the properties of polymeric solutions. The computational cost of incorporating the influence of HI in Brownian dynamics simulations (BDS) of semidilute polymeric solutions has motivated much research on development of high-fidelity and efficient techniques. Here, a matrix-free approach for calculation of HI is implemented which leads to O (N log N ) scaling of computational expense, where N is the number of beads in the simulation box. The fidelity of the algorithm is demonstrated by evaluating the properties of polymeric solutions and comparing the results with that of the blob theory. The scaling of relaxation time versus concentration is evaluated and compared with experiment. Furthermore, the matrix-free approach is implemented for nonequilibrium settings to simulate extension and relaxation of macromolecules of different architectures.

000014679 540__ $$aText je chráněný podle autorského zákona č. 121/2000 Sb.
000014679 653__ $$a

000014679 7112_ $$a24th International Congress of Theoretical and Applied Mechanics$$cMontreal (CA)$$d2016-08-21 / 2016-08-26$$gICTAM2016
000014679 720__ $$aKhomami, Bamin
000014679 8560_ $$ffischerc@itam.cas.cz
000014679 8564_ $$s158019$$uhttps://invenio.itam.cas.cz/record/14679/files/TS.FM12-2.02.pdf$$yOriginal version of the author's contribution as presented on CD,  page 1266, code TS.FM12-2.02
.
000014679 962__ $$r13812
000014679 980__ $$aPAPER