Polyelectrolyte gels for consumer products Dissipative particle - - PowerPoint PPT Presentation

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May 15, 2023 837 likes •904 views

Polyelectrolyte gels for consumer products Dissipative particle Model development and Modeling studies of structure and dynamics mesoscale quantitative description hydrodynamics of surfactant loaded simulations of surfactant aggregation

SLIDE 1

Polyelectrolyte gels for consumer products

Model development and quantitative description

f surfactant aggregation

Dissipative particle dynamics mesoscale simulations Coarse‐graining: Modeling studies of structure and hydrodynamics of surfactant loaded polyelectrolyte gels (consumer products)

Short‐range repulsive forces + long‐range electrostatics i

4% of SDS (0.5 M) 3 M salt added

10nm

50A

10% 80% Surfactant content to dry polymer w

No surfactant Plus surfactant (SDS)

Kim et al

Rheol. prop.

& Micro‐ structures of Carbopol Gel Network Colloid

Polym. Sci.,

2003 281, 614

Surfactant loading vs surface tension

SLIDE 2

Modeling interactions of nanoparticles with lipid bilayers

Nanoparticle penetration through free‐standing bilayer (simulation results) Dissipative particle dynamics mesoscale simulations Coarse‐graining: Nanoparticle adhesion to supported bilayer (to be studied)

Exper.: bilayer covers larger particles, but not smaller

Roiter et al Langmuir, 25 (2009), 6287

Projected mechanisms of nanoprticle interactions with supported bilayers

Free energy calculation with ghost tweezers method:

dz z S Z F

Z Z

) ( ) (

GT SLB NP







SLIDE 3

Asphaltene aggregation and precipitation in crude oil

Transport pipe plugged by asphaltenes Fractal-resembling flocks of asphaltenes at different stages of precipitation resin asphaltenes

SLIDE 4

Mechanisms of aggregation: mesoscale simulation study

+C7

BITUMEN BULK

SLIDE 5

Catalytic systems Applications Nanomedicine

Nanostructured PEM facilitates transport of water and reactants Polyoxametallate nanoclusters for CWA catalytic

xidation

H 2O CW A H 2O CW A

Metal oxide nanoparticles for CWA catalytic hydrolysis CWA decomposed

Water vapor from body

X

Self-decon- taminating protective clothing multicatalyst photosynthetic systems *

Biosensors Multicatalyst Polyeletrolyte Membranes: Versatile Multifunctional Platforms for Reactive Separations, Nanocatalysis, Sensors, and Nanomedicine

CH 2NO 2 H HO O

O O H 3N O Si O O O Si OH O O Si O O O + H

Cooperative Catalysis

Cooperative catalysts

Polyelectrolyte membrane (PEM) loaded with nanocatalysts for hydrolysis and oxidation of chemical warfare agents (CWA)

Nanomaterials for controlled drug delivery

R R R R R R R R R R R R R R R R R R R R R R R R R R R R

R2 R2 R3 R3 R3 R3 d