Modeling the Adsorption Behavior of Linear End-Functionalized Poly(ethylene glycol) on an Ionic Substrate by a Coarse-Grained Monte Carlo Approach

Langmuir ◽  
2010 ◽  
Vol 26 (20) ◽  
pp. 15814-15823 ◽  
Author(s):  
Stefano Elli ◽  
Lidia Eusebio ◽  
Paolo Gronchi ◽  
Fabio Ganazzoli ◽  
Marco Goisis
Keyword(s):  
Monte Carlo ◽  
Ethylene Glycol ◽  
Adsorption Behavior ◽  
Coarse Grained ◽  
Poly Ethylene Glycol ◽  
Monte Carlo Approach ◽  
Poly Ethylene

Mesoscale Simulation of the Structure of Star Acrylated Poly(ethylene glycol-co-lactide) Hydrogels

2012 ◽  
Vol 1418 ◽  
Author(s):  
Seyed Sina Moeinzadeh ◽  
Esmaiel Jabbari
Keyword(s):  
Ethylene Glycol ◽  
Volume Fraction ◽  
Equations Of Motion ◽  
Dissipative Particle Dynamics ◽  
Random Force ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Poly Ethylene Glycol ◽  
The Core ◽  
Poly Ethylene

ABSTRACTIn this work the microstructures of star acrylated poly(ethylene glycol-co-lactide) (SPELA) with different LA:EG ratios in the aqueous solution have been simulated via Dissipative Particle Dynamics (DPD) approach at the mesoscale. The system components were coarse-grained into different beads (set of atoms) which moved according to the Newton’s equations of motion integrated via a modified Velocity-Verlet algorithm. The force acting on each bead, in a specific cutoff distance (rc), was divided into a conservative force (FC), random force (FR), dissipative force (FD), bond force (FS) and bond angle force (FE). The repulsion parameters of the conservative force (αij) were calculated from the solubility parameter of the beads, each of which were extracted from an atomistic molecular dynamics simulation (MD). Simulations showed the formation of micelles with lactide and acrylate beads occupied the core and hydrophilic ethylene oxide segments extending through the water to form the corona. The micelles showed an increasing trend in size and decreasing trend in number density with increase in LA:EG ratio. Results showed that the acrylate density decreased from the center of the micelles to the core surface although the overall amount of acrylates increased due to the increase in volume. Furthermore, the running integration number of acrylate-water beads showed decreasing accessibility of acrylates to water with increasing PLA volume fraction.

A Monte Carlo simulation of photon propagation in fluorescent poly(ethylene glycol) hydrogel microsensors

2005 ◽  
Vol 105 (2) ◽  
pp. 365-377 ◽  
Author(s):  
Vamsi K. Yadavalli ◽  
Ryan J. Russell ◽  
Michael V. Pishko ◽  
Michael J. McShane ◽  
Gerard L. Coté
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ethylene Glycol ◽  
Poly Ethylene Glycol ◽  
Photon Propagation ◽  
Poly Ethylene

Adsorption Behavior of Poly(ethylene glycol) at the Solid/Liquid Interface

2004 ◽  
Vol 82 (3) ◽  
pp. 585-590 ◽  
Author(s):  
William J. Walker ◽  
James S. Reed ◽  
Surendra K. Verma ◽  
Wayne E. Zirk
Keyword(s):  
Ethylene Glycol ◽  
Liquid Interface ◽  
Adsorption Behavior ◽  
Poly Ethylene Glycol ◽  
Poly Ethylene ◽  
Solid Liquid Interface ◽  
Solid Liquid

The Influence of Spacer Composition on Thermomechanical Properties, Crystallinity, and Morphology in Ionene Segmented Copolymers

Soft Matter ◽  
2021 ◽  
Author(s):  
Nicholas Liesen ◽  
Meng Wang ◽  
Mehrnoosh Taghavimehr ◽  
Jae Sang Lee ◽  
Reza Montazami ◽  
...  
Keyword(s):  
Ethylene Glycol ◽  
Thermomechanical Properties ◽  
Coarse Grained ◽  
Poly Ethylene Glycol ◽  
Segmented Copolymers ◽  
Coarse Grained Model ◽  
Soft Segments ◽  
Poly Ethylene ◽  
Tetramethylene Oxide

A series of segmented ammonium ionenes with varying weight fractions of 2,000 g/mol poly(ethylene glycol) (PEG) or poly(tetramethylene oxide) (PTMO) soft segments were synthesized, and a simplified coarse-grained model of...

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