First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes - Multiscale Molecular Methods in Applied Chemistry - page 35

Critical Exponent vs XL conc.

2.00

1.80

1.60

Computer Simulations (percolation)

1.40

1.20

1.00

mean field(Flory-Stockmayer)

0.80

0.60

0 0.01 0.02 0.03 0.04

[XL] crosslinker concentration

Fig. 18 Critical-exponent for the degree of polymerization in AAM gel networks. From [ 130 ]

Fig. 19 Snapshots of coarse-grain unit cell model of PAAm and crosslinker mixture ( left ), and
PAAm percolated structure after a few ns of MD-NVT ( right )

mechanical strength. These findings suggest a strategy for systematic characteri-
zation and optimization of polymer-based hydrogel molecular network architec-
tures, using design-level tuning of the structural and compositional variables that
correlate to their mechanical and thermodynamic response.

5 Concluding Remarks

Seamless integration of paradigms and simulation time- and length-scales, using
first-principles-based methods poses tremendous challenges that go far beyond
parameter coupling between methods and scales, requiring new physical models