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Register a new userThe Coil-Globule transition in self-avoiding active polymers
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We perform numerical simulations of an active fully flexible self-avoiding polymer as a function of the quality of the embedding solvent described in terms of an effective monomer-monomer interaction. Specifically, by extracting the Flory exponent of the active polymer under different conditions, we are able to pin down the location of the coil-globule transition for different strength of the active forces. Remarkably, we find that a simple rescaling of the temperature is capable of qualitatively capture the dependence of the $Theta$-point of the polymer with the amplitude of the active fluctuations. We discuss the limits of this mapping, and suggest that a negative active pressure between the monomers, not unlike the one that has already been found in suspensions of active hard spheres, may also be present in active polymers.
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We consider a free energy functional on the monomer density function that is suitable for the study of coil-globule transition. We demonstrate, with explicitly stated assumptions, why the entropic contribution is in the form of the Kullback-Leibler distance, and that the energy contribution is given by two-body and three-body terms. We then solve for the free energy analytically on a set of trial density functions, and reproduce de Gennes classical theory on polymer coil-globule transition. We then discuss how our formalism can be applied to study polymer dynamics from the perspective of dynamical density function theory.
We develop a theory to probe the effect of non-equilibrium fluctuation-induced forces on the size of a polymer confined between two horizontal thermally conductive plates subject to a constant temperature gradient, $ abla T$. We assume that (a) the solvent is good and (b) the distance between the plates is large so that in the absence of a thermal gradient the polymer is a coil whose size scales with the number of monomers as $N^{ u}$, with $ u approx 0.6$. We predict that above a critical temperature gradient, $ abla T_c sim N^{-frac{5}{4}}$, favorable attractive monomer-monomer interaction due to Giant Casimir Force (GCF) overcomes the chain conformational entropy, resulting in a coil-globule transition. The long-ranged GCF-induced interactions between monomers, arising from thermal fluctuations in non-equilibrium steady state, depend on the thermodynamic properties of the fluid. Our predictions can be verified using light-scattering experiments with polymers, such as polystyrene or polyisoprene in organic solvents (neopentane) in which GCF is attractive.
We investigate the existence and location of the surface phase known as the Surface-Attached Globule (SAG) conjectured previously to exist in lattice models of three-dimensional polymers when they are attached to a wall that has a short range potential. The bulk phase, where the attractive intra-polymer interactions are strong enough to cause a collapse of the polymer into a liquid-like globule and the wall either has weak attractive or repulsive interactions, is usually denoted Desorbed-Collapsed or DC. Recently this DC phase was conjectured to harbour two surface phases separated by a boundary where the bulk free energy is analytic while the surface free energy is singular. The surface phase for more attractive values of the wall interaction is the SAG phase. We discuss more fully the properties of this proposed surface phase and provide Monte Carlo evidence for self-avoiding walks up to length 256 that this surface phase most likely does exist. Importantly, we discuss alternatives for the surface phase boundary. In particular, we conclude that this boundary may lie along the zero wall interaction line and the bulk phase boundaries rather than any new phase boundary curve.
We study the dynamics and conformation of polymers composed by active monomers. By means of Brownian dynamics simulations we show that when the direction of the self-propulsion of each monomer is aligned with the backbone, the polymer undergoes a coil-to-globule-like transition, highlighted by a marked change of the scaling exponent of the gyration radius. Concurrently, the diffusion coefficient of the center of mass of the polymer becomes essentially independent of the polymer size for sufficiently long polymers or large magnitudes of the self-propulsion. These effects are reduced when the self-propulsion of the monomers is not bound to be tangent to the backbone of the polymer. Our results, rationalized by a minimal stochastic model, open new routes for activity-controlled polymer and, possibly, for a new generation of polymer-based drug carriers.
Semiflexible polymer models are widely used as a paradigm to understand structural phases in biomolecules including folding of proteins. Since stable knots are not so common in real proteins, the existence of stable knots in semiflexible polymers has not been explored much. Here, via extensive replica exchange Monte Carlo simulation we investigate the same for a bead-stick and a bead-spring homopolymer model that covers the whole range from flexible to stiff. We establish the fact that the presence of stable knotted phases in the phase diagram is dependent on the ratio $r_b/r_{rm{min}}$ where $r_b$ is the equilibrium bond length and $r_{rm{min}}$ is the distance for the strongest nonbonded contacts. Our results provide evidence for both models that if the ratio $r_b/r_{rm{min}}$ is outside a small window around unity then depending on the bending stiffness one always encounters stable knotted phases along with the usual frozen and bent-like structures at low temperatures. These findings prompt us to conclude that knots are generic stable phases in semiflexible polymers.
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