Computer Simulations and Coarse-Grained Molecular Models Predicting the Equation of State of Polymer Solutions

2010 ◽  
pp. 329-387 ◽  
Author(s):  
Kurt Binder ◽  
Bortolo Mognetti ◽  
Wolfgang Paul ◽  
Peter Virnau ◽  
Leonid Yelash
Keyword(s):  
Equation Of State ◽  
Computer Simulations ◽  
Polymer Solutions ◽  
Coarse Grained ◽  
Molecular Models

Equation of State of Hydrogen-Bonded Polymer Solutions. Poly(propylene glycol) +n-Hexane and Poly(propylene glycol) + Ethanol

1997 ◽  
Vol 30 (11) ◽  
pp. 3389-3394 ◽  
Author(s):  
Amalia Crespo Colin ◽  
Susana M. Cancho ◽  
Ramon G. Rubio ◽  
Aurora Compostizo
Keyword(s):  
Equation Of State ◽  
Propylene Glycol ◽  
Polymer Solutions ◽  
Poly Propylene ◽  
Hydrogen Bonded

scholarly journals Quasilattice equation of state for phase equilibria of polymer solutions.

1996 ◽  
Vol 29 (3) ◽  
pp. 439-448 ◽  
Author(s):  
Ki-Pung Yoo ◽  
Jisoo Kim ◽  
Hwayong Kim ◽  
Seong-Sik You ◽  
Chul Soo Lee
Keyword(s):  
Equation Of State ◽  
Phase Equilibria ◽  
Polymer Solutions

Application of the simplified hole theory equation of state to polymer solutions and blends

1994 ◽  
Vol 102 (2) ◽  
pp. 173-179 ◽  
Author(s):  
Chongli Zhong ◽  
Wenchuan Wang ◽  
Huanzhang Lu
Keyword(s):  
Equation Of State ◽  
Polymer Solutions ◽  
Hole Theory ◽  
Theory Equation

scholarly journals Towards the realistic computer model of precipitation polymerization microgels

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Vladimir Yu. Rudyak ◽  
Elena Yu. Kozhunova ◽  
Alexander V. Chertovich
Keyword(s):  
Computer Simulations ◽  
Precipitation Polymerization ◽  
Coarse Grained ◽  
Polymerization Process ◽  
New Horizons ◽  
Experimental Systems ◽  
Structure Factors ◽  
The Subject ◽  
First Time

Abstract In this paper we propose a new method of coarse-grained computer simulations of the microgel formation in course of free radical precipitation polymerization. For the first time, we simulate the precipitation polymerization process from a dilute solution of initial components to a final microgel particle with coarse grained molecular dynamics, and compare it to the experimental data. We expect that our simulation studies of PNIPA-like microgels will be able to elucidate the subject of nucleation and growth kinetics and to describe in detail the network topology and structure. Performed computer simulations help to determine the characteristic phases of the growth process and show the necessity of prolongated synthesis for the formation of stable microgel particles. We demonstrate the important role of dangling ends in microgels, which occupy as much as 50% of its molecular mass and have previously unattended influence on the swelling behavior. The verification of the model is made by the comparison of collapse curves and structure factors between simulated and experimental systems, and high quality matching is achieved. This work could help to open new horizons in studies that require the knowledge of detailed and realistic structures of the microgel networks.

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