Simulation of nano elastic polymer chain displacement under pressure gradient/electroosmotic flow with the target of less dispersion of transition

Ramin Zakeri; Eon Soo Lee

doi:10.1038/s41598-021-99093-3

Simulation of nano elastic polymer chain displacement under pressure gradient/electroosmotic flow with the target of less dispersion of transition

Sci Rep. 2021 Oct 4;11(1):19610. doi: 10.1038/s41598-021-99093-3.

Authors

Ramin Zakeri¹, Eon Soo Lee²

Affiliations

¹ Department of Mechanical Engineering, Shahrood University of Technology, Shahrood, Iran. r_zakeri@shahroodut.ac.ir.
² Department of Mechanical & Industrial Engineering, NJIT, Newark, NJ, USA.

Abstract

Since non-scattering transfer of polymer chain in nanochannel is one of the important issue in biology, in this research, the behavior study of a long polymer chain in the nanofluid in two modes of free motion and restricted motion (fixed two ends) under two different forces including constant force (pressure gradient (PG)) and variable force (electroosmotic force (EOF)) has been investigated using dissipative particle dynamics (DPD) method. Our aim is that displacement of polymer chain carries out with less dispersion. Initially, without the presence of polymer, the results have been validated in a nanochannel by analytical results for both cases (PG, EOF) with an error of less than 10%. Then, assuming 50 beads of polymer chain, the polymer chain motion in free motion and fixed two ends modes has been examined by different spring coefficients between beads and different forces including PG (0.01 DPD unite) and EOF (zeta potential = - 25 mV, electric field = 250 V/mm, kh parameter = 8). The results show that in free polymer motion-PG mode, by increasing 1.6 times of spring coefficient of the polymer, a 40% reduction in transition of polymer is achieved, which high dispersion of polymer chain is resulted for this mode. In the EOF, the spring coefficient has a slight effect on transferring of polymer and also, EOF moves the polymer chain with extremely low polymer chain scattering. Also, for fixed two ends-PG mode, a 36% reduction in displacement is achieved and in the same way, in EOF almost 39% declining in displacement is resulted by enhancing the spring coefficients. The results have developed to 25 and 100 beads which less dispersion of polymer chain transfer for free polymer chain-EOF is reported again for both circumstances and for restricted polymer chain state in two PG and EOF modes, less differences are reported for two cases. The results show that the EOF has the benefit of low dispersion for free polymer chain transfer, also, almost equal displacement for restricted polymer chain mode is observed for both cases.