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Molecular Dynamics Study of the Swelling and Osmotic Properties of Compact Nanogel Particles



Jack F. Douglas, Alexandros Chremos, Peter Basser, Ferenc Horkay


We investigate the solution and osmotic properties of uncharged compact nanogel particles over a wide range of solvent qualitiy and particle concentration by molecular dynamics simulation. The in uence of the solvent quality is characterized by changes in the osmotic pressure by estimating the second and third virial coecients, which allows for the estimation of the location of the -point where the second virial coe cient vanishes and some information about the many-body e ects. Calculations of the structure factor indicates that these particles are similar to macrogels in that the particle-like scattering pro le disappears at moderate concentrations. We also nd that improving the solvent quality enhances the spatial segmental uniformity, while signi cant heterogeneous structure arises near the -point. Well below the -point where the second osmotic virial coecient vanishes, these heterogeneous structures become less prevalent as the particles tend to collapse. We also investigate the degree of swelling and structure of compact nanogel particles having a variable excluded volume interaction and gel particle concentration. The osmotic modulus and the scaling exponents in good and -point conditions found are characteristic of interacting randomly branched polymers, i.e. "lattice animals".
Soft Matter


Douglas, J. , Chremos, A. , Basser, P. and Horkay, F. (2022), Molecular Dynamics Study of the Swelling and Osmotic Properties of Compact Nanogel Particles, Soft Matter, [online], (Accessed July 20, 2024)


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Created August 15, 2022, Updated February 9, 2023