Connecting the Behaviors/Properties of Polymer Solutions and Liquids to the Microstructural Dependent Conformational Preferences of Their Polymer Chains

Conformations ◽  
2020 ◽  
pp. 109-121
Author(s):  
Alan Tonelli ◽  
Jialong Shen
Keyword(s):  
Polymer Solutions ◽  
Polymer Chains ◽  
Conformational Preferences

Phase transitions of single polymer chains and of polymer solutions: insights from Monte Carlo simulations

2008 ◽  
Vol 20 (49) ◽  
pp. 494215 ◽  
Author(s):  
K Binder ◽  
W Paul ◽  
T Strauch ◽  
F Rampf ◽  
V Ivanov ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Phase Transitions ◽  
Monte Carlo Simulations ◽  
Polymer Solutions ◽  
Polymer Chains

scholarly journals Simulation of Individual Polymer Chains and Polymer Solutions with Smoothed Dissipative Particle Dynamics

Fluids ◽  
2016 ◽  
Vol 1 (1) ◽  
pp. 7 ◽  
Author(s):  
Sergey Litvinov ◽  
Qingguang Xie ◽  
Xiangyu Hu ◽  
Nikolaus Adams ◽  
Marco Ellero
Keyword(s):  
Polymer Solutions ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Polymer Chains ◽  
Individual Polymer

A Theory of the Thermodynamic Behavior of Nonelectrolyte Solutions. II. Application to the System Rubber-Benzene

1960 ◽  
Vol 33 (3) ◽  
pp. 798-809
Author(s):  
Samuel H. Maron ◽  
Nobuyuki Nakajima
Keyword(s):  
Molecular Weight ◽  
Polymer Solutions ◽  
Special Theory ◽  
Polymer Chains ◽  
Free Energies ◽  
Dilute Solutions ◽  
Thermodynamic Behavior ◽  
Low Concentrations ◽  
Statistical Mechanical ◽  
Nonelectrolyte Solutions

Abstract The theories of polymer solutions proposed by Flory, Huggins, Miller, and Guggenheim employ the concept of a coiling polymer molecule which may become entangled with other such molecules in solution, and utilize statistical-mechanical considerations to obtain the thermodynamic relations attending the solution or mixing process. The theories of Flory and Huggins are essentially identical, as are those of Miller and Guggenheim. Further, all theories reduce to practically the same result when the molecular weight of the polymer is high. The present status of these theories may be summarized as follows. Except for dilute solutions, the free energies of mixing predicted by theory agree generally quite well with those measured experimentally; however, the heats and entropies of mixing do not. To correct the situation in the dilute region, Flory and Krigbaum developed a special theory which preserves the original model used by Flory, but attempts to take into account the lesser tangling of polymer chains as the solution is diluted. The latter theory appears to work quite well in very dilute solutions, but it suffers from two shortcomings. First, the theory does not apply to concentrations high enough to overlap the original theories, and hence there is a concentration gap for which no theory is available. Second, the Flory-Krigbaum theory employs parameters which are different in significance from those used at the higher concentrations, and, thus far, no relation has been established between them. The result is that polymer solution behavior at low concentrations is expressed in terms of one set of parameters, that at higher concentrations in another, and no means are available to connect these or to cover the concentration gap to which neither theory applies. Recently Maron7 developed a theory of the thermodynamic behavior of nonelectrolyte solutions which is nonstatistical in character, and which expresses the behavior of solutions in terms of parameters whose significance remains unaltered over the full concentration range of the solution. The purpose of the present paper is to show the application of this theory to the system rubber-benzene, for which Gee and Treloar have determined at 25° C the free energies, heats, and entropies of mixing over the entire range of concentration from pure benzene to pure rubber. Subsequent papers in the series will give applications of the theory to osmotic pressure and light scattering behavior of polymer solutions, as well as to the thermodynamic behavior of solutions of low molecular weight substances.

Predicting flow induced change in phase diagram of polymer solutions in simple shear flow

e-Polymers ◽  
2009 ◽  
Vol 9 (1) ◽  
Author(s):  
Saeedeh Mazinani ◽  
Farhad Sharif ◽  
Naser Mohammadi
Keyword(s):  
Phase Diagram ◽  
Constitutive Equations ◽  
Polymer Solutions ◽  
Polymer Chains ◽  
Polymer Mixture ◽  
Simple Shear Flow ◽  
Polymer Mixtures ◽  
New Approach ◽  
Stress And Deformation ◽  
Constant Shear Rate

AbstractThe change in the phase diagram of polymer mixtures under flow is an important issue since flow may promote mixing or demixing of the phases in a polymer mixture. This work, compared to previous studies, presents a different approach with special attention to the rheology of polymer solutions and flow conditions. Different approaches including Marrucci's approach in calculating stored elastic free energy (ΔGE) have been reviewed. Marrucci’s equation is obtained based on a fundamental analysis of polymer chains microstructure. The new approach introduces the proper viscoelastic constitutive equations to estimate ΔGE. Selecting the appropriate rheological model is essential to correctly estimate the state of stress and deformation rates due to the flow. Moreover, the parameters of viscoelastic constitutive equations were defined, from the microstructural viewpoint, as functions of composition and temperature in semi-concentrated regions. Finally, flow induced change in the phase diagram of polymer solutions is predicted for a well-defined flow condition (constant shear rate and stress), and the results are compared with the previously reported experimental observations of mixing and demixing.

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