Density–Nematic Coupling in Isotropic Solution of DNA: Multiscale Model

Abstract

AbstractMonte Carlo simulations of isotropic solutions of double‐stranded DNA (deoxyribonucleic acid) are performed using the well‐established oxDNA model. By comparing the fluctuation amplitudes with theoretical predictions, the parameters of a generic macroscopic model of an isotropic linear polymer solution/melt are determined. A multiscale continuum field model is thus obtained, corresponding to the full specificity of the isotropic phase of double‐stranded DNA in the usual B‐form as perceived at the macroscopic level. Present research is particularly focused on the coupling between spatial concentration/density variations of the polymer and the emerging nematic orientation order of the chains. This rather unfamiliar, only recently described phenomenon, inherent to linear polymers, is outlined and interpreted. Quantitative predictions are provided for the degree of nematic order induced by concentration gradients in isotropic solutions of double‐stranded DNA.