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 Physics , 2006, DOI: 10.1063/1.2339015 Abstract: We determine the density expansion of the radius of gyration, of the hydrodynamic radius, and of the end-to-end distance for a monodisperse polymer solution in good-solvent conditions. We consider the scaling limit (large degree of polymerization), including the leading scaling corrections. Using the expected large-concentration behavior, we extrapolate these low-density expansions outside the dilute regime, obtaining a prediction for the radii for any concentration in the semidilute region. For the radius of gyration, comparison with field-theoretical predictions shows that the relative error should be at most 5% in the limit of very large polymer concentrations.
 Physics , 2014, DOI: 10.1063/1.4885818 Abstract: We determine the phase diagram of mixtures of spherical colloids and neutral nonadsorbing polymers in the thermal crossover region between the $\theta$ point and the good-solvent regime. We use the generalized free-volume theory (GFVT), which turns out to be quite accurate as long as $q = R_g/R_c\lesssim 1$ ($R_g$ is the radius of gyration of the polymer and $R_c$ is the colloid radius). Close to the $\theta$ point the phase diagram is not very sensitive to solvent quality, while, close to the good-solvent region, changes of the solvent quality modify significantly the position of the critical point and of the binodals. We also analyze the phase behavior of aqueous solutions of charged colloids and polymers, using the extension of GFVT proposed by Fortini et al., J. Chem. Phys. 128, 024904 (2008).
 Physics , 2004, DOI: 10.1063/1.1756571 Abstract: The effect of solvent quality on dilute and semi-dilute regimes of polymers in solution is studied by means of Monte Carlo simulations. The equation of state, adsorptions near a hard wall, wall-polymer surface tension and effective depletion potentials are all calculated as a function of concentration and solvent quality. We find important differences between polymers in good and theta solvents. In the dilute regime, the physical properties for polymers in a theta solvent closely resemble those of ideal polymers. In the semi-dilute regime, however, significant differences are found.
 Physics , 2005, Abstract: We propose a theory of the dynamics of polymers in dilute solution, in which the popular Zimm and Rouse models are limiting cases of infinitely large and small draining parameter. The equation of motion for the polymer segments beads) is solved together with Brinkman's equation for the solvent velocity that takes into account the presence of other polymer coils in the solution. The equation for the polymer normal modes is obtained and the relevant time correlation functions are found. A tendency to the time-dependent hydrodynamic screening is demonstrated on the diffusion of the polymers as well as on the relaxation of their internal modes. With the growing concentration of the coils in solution they both show a transition to the (exactly) Rouse behavior. The shear viscosity of the solution, the Huggins coefficient and other quantities are calculated and shown to be notably different from the known results.
 Physics , 2011, DOI: 10.1063/1.3656072 Abstract: By Molecular Dynamics simulation of a coarse-grained bead-spring type model for a cylindrical molecular brush with a backbone chain of $N_b$ effective monomers to which with grafting density $\sigma$ side chains with $N$ effective monomers are tethered, several characteristic length scales are studied for variable solvent quality. Side chain lengths are in the range $5 \le N \le 40$, backbone chain lengths are in the range $50 \le N_b \le 200$, and we perform a comparison to results for the bond fluctuation model on the simple cubic lattice (for which much longer chains are accessible, $N_b \le 1027$, and which corresponds to an athermal, very good, solvent). We obtain linear dimensions of side chains and the backbone chain and discuss their $N$-dependence in terms of power laws and the associated effective exponents. We show that even at the Theta point the side chains are considerably stretched, their linear dimension depending on the solvent quality only weakly. Effective persistence lengths are extracted both from the orientational correlations and from the backbone end-to-end distance; it is shown that different measures of the persistence length (which would all agree for Gaussian chains) are not mutually consistent with each other, and depend distinctly both on $N_b$ and the solvent quality. A brief discussion of pertinent experiments is given.
 American Journal of Condensed Matter Physics , 2012, DOI: 10.5923/j.ajcmp.20120204.05 Abstract: Using molecular dynamics simulations of a standard bead-spring model for polymer chains,bottle-brush polymerswith a flexible backbone of Nbeffective units,where side chains of length N are grafted under theta and good solvent conditionsin the range, are studied.The range of backbone and side chains' length varies correspondingly asandfor two different grafting densities σ, namely σ=0.5 and 1.0.Even at temperatures T close to the theta point the side chains are significantly stretched, as it has been confirmed for bottle brushes with a rigid backbone, their linear dimension depending on the solvent quality only weakly. However, the distribution of monomers shows a more pronounced dependence, which we characterize through the asphericity and acylindricity as functions of σ, T, Nb, and N. In particular, increase of σ, T, Nb, and N increases the normalized asphericity and acylindricity of the macromolecule. Interestingly, we also find that the dimensions of the side chains reveals differences in the distributions of side chain monomers by changing the backbone length Nb as the region between the two backbone-ends increases. A method to extract the persistence length of bottle-brush macromolecules and its drawbacks is also discussed given that different measures of the persistence length are not mutually consistent with each other and depend distinctly both on Nb and the solvent quality.Macromolecules which consist of a backbone where side chains are graftedrandomly or regularly have recently found much interest[1-6]. Such macromolecules are described in terms of their structure by a multitudeof parameters, such as the backbone length Nb and the grafting densitythat the side chains with length N are grafted ontothe flexible backbone, while solvent conditions may also varyby variation of the temperature T or the pH of the solution resulting inthe structural change of these stimuli-responsive macromolecules.The response of the large scale structure of bottle-brush polymers tosolvent conditions is an intriguing We recall that for linear chains, the theta temperaturefor the present (implicit solvent) model has been roughlyestimated[46] as Ttheta≈ 3.0 (note, however, that there is still some uncertainty about the precise value of Ttheta,for a similar model[47] Ttheta= 3.18 in this case, couldonly be established for chain lengths exceeding N= 200).Thus, in the present work we have thoroughly studied thetemperature range. From previous work[48] on rather long chains in polymer brushes on flat surfaces, using the same model[Eqs. (1) and (2)] to describe the interactions, it is known that for T= 4.0 one finds a behaviour characteristicfor (moderately) good solvents. Very good solvent conditionscould be obtained from a slightly different model that hasextensively been studied for standard polymer brushes[40,49],where the cut-off in Eq. (1) is chosen to coincide with theminimum of the potential, (and then also T= 1 can be chosen for this essentially a-thermal mo
 Physics , 2009, DOI: 10.1103/PhysRevE.80.051804 Abstract: We study the configurational properties of single polymers in a theta solvent by Monte Carlo simulation of the bond fluctuation model. The intramolecular structure factor at the theta point is found to be distinctively different from that of the ideal chain. The structure factor shows a hump around $q\sim 5/R_g$ and a dip around $q\sim 10/R_g$ in the Kratky plot with $R_g$ being the radius of gyration. This feature is apparently similar to that in a melt. The theoretical expression by the simple perturbation expansion to the first order in terms of the Mayer function can be fitted to the obtained structure factor quite well, but the second virial coefficient cannot be set to zero.
 Physics , 2014, DOI: 10.1063/1.4904392 Abstract: A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmann inversion scheme, taking full-monomer pair correlation functions at zero-density as targets. For a larger number $n$ of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for $q\lesssim 1$ ($q=\hat{R}_g/R_c$, where $\hat{R}_g$ is the zero-density polymer radius of gyration and $R_c$ is the colloid radius) and reasonably good also for $q=2$. For $q=2$ an accurate coarse-grained description is obtained by using the $n=10$ blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.
 Physics , 2012, DOI: 10.1103/PhysRevE.86.041804 Abstract: We consider a simplified coarse-grained model for colloid-polymer mixtures, in which polymers are represented as monoatomic molecules interacting by means of pair potentials. We use it to study polymer-colloid segregation in the presence of a quenched matrix of colloidal hard spheres. We fix the polymer-to-colloid size ratio to 0.8 and consider matrices such that the fraction f of the volume that is not accessible to the colloids due to the matrix is equal to 40%. As in the Asakura-Oosawa-Vrij (AOV) case, we find that binodal curves in the polymer and colloid volume-fraction plane have a small dependence on disorder. As for the position of the critical point, the behavior is different from that observed in the AOV case: while the critical colloid volume fraction is essentially the same in the bulk and in the presence of the matrix, the polymer volume fraction at criticality increases as f increases. At variance with the AOV case, no capillary colloid condensation or evaporation is generically observed.
 Physics , 2000, DOI: 10.1063/1.1311622 Abstract: We investigate by means of a number of different dynamical Monte Carlo simulation methods the self-assembly of equilibrium polymers in dilute, semidilute and concentrated solutions under good-solvent conditions. In our simulations, both linear chains and closed loops compete for the monomers, expanding on earlier work in which loop formation was disallowed. Our findings show that the conformational properties of the linear chains, as well as the shape of their size distribution function, are not altered by the formation of rings. Rings only seem to deplete material from the solution available to the linear chains. In agreement with scaling theory, the rings obey an algebraic size distribution, whereas the linear chains conform to a Schultz--Zimm type of distribution in dilute solution, and to an exponentional distribution in semidilute and concentrated solution. A diagram presenting different states of aggregation, including monomer-, ring- and chain-dominated regimes, is given.
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