Molecular dynamics study of the swelling and osmotic properties of compact nanogel particles

Abstract

Molecular architecture of nanogel particle.

Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse‐grained modeling

“…Furthermore, following established practices, we have scaled the x-axis variable by N to the power φ to achieve data reduction to a universal curve, as demonstrated in Figure 5B,D for two polymer models with different sidechain lengths. The results of this approach in approximating R g 2 /R g,θ 2 for polymer models indicate a close correspondence with the empirical functional form, 48 where the c 0 , c 1 , c 2 , and φ are fitting parameters, and φ is set to 1/2. This extension of the scaling relation for our CPs models aligns with similar findings in the context of macroscopic gels and grafted polymer brushes.…”

“…This method has previously proven effective in characterizing star polymers and gels while exploring conformational behaviors under different solvent conditions. [47][48][49] It should be noted that these forcefield parameters are implemented to qualitatively describe the approximate molecular structure informed from the experimentally studied CPs.…”

“…It is notable that our conformational analyses in this study reveal a distinct contrast to the typical behavior observed in traditional linear or bottlebrush CG polymer models, where an increase in polymer size with rising temperature is typically observed. 48 This discrepancy can be attributed to the introduction of varying rigidity, with a more rigid backbone and less rigid side chains, a crucial design choice to better emulate the behavior of CPs in practical scenarios. As the thermal energy increases at elevated temperatures, it induces a more pronounced conformational response within the CP.…”

Prestressed Composite Polymer Gels as a Model of the Extracellular-Matrix of Cartilage

“…The polymer matrix is composed of star polymer units placed in a cubic lattice with their free ends bonded with the free ends of the neighboring stars. This model is discussed at length in recent publications [ 29 , 30 , 31 ], except that in our study bonds through periodic boundary conditions are permitted. We label as , , and the number of branched points (or star polymers) in each direction [ 29 ].…”

“…To gain insights into the two primary components, the network and the embedded particles, we developed models and methods to generate a wide range of gel-like structures ranging from compact [ 29 ] to open/fractal gel structures [ 30 ]. These models can also help us understand the importance of attractions in the degree of swelling and osmotic properties [ 31 ]. In the current study, we describe a composite gel model composed of a polymer matrix containing embedded self-associating branched particles.…”