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Computational Design of Soft Matter

Simulation snapshot of bottlebrush polymer

Design elastic materials with macromolecular architectures that mimic the mechanical behavior of biological tissues.

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    Brush Architecture and Network Elasticity: Path to the Design of Mechanically Diverse Elastomers

    Mitchell Maw, Benjamin J. Morgan, Erfan Dashtimoghadam, Yuan Tian, Egor A. Bersenev, Alina V. Maryasevskaya, Dimitri A. Ivanov, Krzysztof Matyjaszewski, Andrey V. Dobrynin, and Sergei S. Sheiko We unveil universal correlations between architectural parameters and nonlinear elastic properties of brush polymer networks. A comprehensive library of poly(n-butyl acrylate), poly(dimethylsiloxane), … Read more

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    Theory and Simulations of Hybrid Networks

    Michael Jacobs, Heyi Liang, and Andrey V. Dobrynin Hybrid networks are made of different types of polymer strands, which could differ by their degrees of polymerization (DPs), chemical structure, or rigidity (Kuhn length). Examples of such networks include biological networks … Read more

Biological copolymer made of hydrophilic and hydrophobic segments surrounded by an elastic medium swollen with water. The water degrades the copolymer.

Control the hydrolytic degradation of poly(ester urea)-based biomaterials through the chemical structure.

Simulation of CLIP 3D printing technique creating micron-sized Eiffel Tower.

Capture the features of CLIP 3D printing techniques to optimize the printer design for printing soft materials.

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    Computer Simulations of Continuous 3-D Printing

    Zilu Wang, Heyi Liang, and Andrey V. Dobrynin 3-D printing is a revolutionary manufacturing technique which makes it possible to fabricate objects of any shape and size that are hard to reproduce by traditional methods. We develop a coarse-grained molecular … Read more

Nanoparticle rolling across a flat surface.

Understand rolling dynamics and contact mechanics of active nanoparticles as drug delivery vehicles.

Simulation box containing bottlebrush polymers with charged groups on the side chains.

Understand the effect of electrostatic interactions in determining static and dynamic properties in solutions and gels.

Graphene-polymer composite foam being uniaxially deformed.

Create a hydrophobic graphene/polymer composite foam that can absorb organic solvents.

Understand the adhesion and wetting properties of nanoparticle/soft matter interfaces.

Plot of the dependence of the degree of polymerization, g, of a chain segment inside a correlation blob on polymer concentration, c. As concentration increases, g decreases with c to the power of -1.31 in a good solvent until the thermal blobs overlap at concentration c_th. Then it has a power law dependence of -2 until the correlation length is equal to the Kuhn length. Finally, it has a power law dependence of -0.5 due to the rod-like nature of the chain at small length scales.

Utilize the properties of polymer solutions to extract molecular parameters of polymer chains.

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    Universality in Solution Properties of Polymers in Ionic Liquids

    Ryan Sayko, Michael Jacobs, and Andrey V. Dobrynin Knowledge of the interaction parameters for polymers in different solvents is crucial for exploring the viscoelastic properties and processing capabilities of polymer solutions. Here, we apply a scaling theory of semidilute polymer solutions … Read more

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    Quantifying Properties of Polysaccharide Solutions

    Ryan Sayko, Michael Jacobs, and Andrey V. Dobrynin We apply a scaling theory of semidilute polymer solutions to quantify solution properties of polysaccharides such as galactomannan, chitosan, sodium carboxymethyl cellulose, hydroxypropyl methyl cellulose, methyl cellulose, xanthan, apple pectin, cellulose tris(phenyl … Read more