Projects


Dynamic Control of Pattern Formation in Responsive Networks

Pattern formation plays a critical role in nature, from spontaneous organization in flocks and crowds to organs development during morphogenesis. Controlling pattern formation in synthetic materials could allow one to control a wide range of functionalities. Using continuum modeling (gel Lattice Spring Model ), we focus on dynamic control of pattern formation in confined responsive hydrogels.

Yao Xiong


Mesoscale Modeling of Biomaterials

We developed a native-based Dissipative Particle Dynamics (DPD) framework that captures polyalanine folding into a stable helical conformation. We now focus on further development of computationally efficient native-based DPD approaches for modeling proteins and biomaterials incorporating α-helical segments.

Chandan K Choudhury, Sidong Tu

Image credit: Chandan K. Choudhury

Publications:

Choudhury, C. K., Kuksenok, O. "Native-Based Dissipative Particle Dynamics Approach for α-Helical Folding", Journal of Physical Chemistry B (2020)

Mesoscale Modeling of Degradation and Erosion

Understanding and controlling the degradation of polymer networks plays a vital role in a variety of applications. Degradable hydrogels find their use in controlled drugs delivery, wound dressings design, as cell culture platforms, and as photolithographic materials. We are developing Dissipative Particle Dynamics framework that captures erosion, reverse gelation, and elasticity of controllably degrading polymer networks. In addition, we are also developing mesoscale approach to model chain scission during controlled degradation of thermoplastics to optimize recycling and reuse.

Vaibhav Palkar, Eric Miller

Related publications (modeling hydrogels):

Palkar, V., Choudhury, C. K., Kuksenok, O. "Development of Dissipative Particle Dynamics framework for modeling hydrogels with degradable bonds”. MRS Advances (2020)

Choudhury, C. K., Palkar, V., Kuksenok, O. "Computational design of nanostructured soft interfaces: focus on shape changes and spreading of cubic nanogels”. Langmuir (2020) 36, 25, 7109–7123

Modeling Molecular Bottlebrushes

Molecular bottlebrushes are macromolecules with side chains anchored to the backbone at high grafting densities. An ability to control the bottlebrush architecture in a relatively straightforward manner during its synthesis makes them an attractive candidate for various applications. We focus on bottlebrushes with PFPE (Perfluoropolyether) sidechains, same as in the concurrent experimental studies in Luzinov’s group. An advantage of these bottlebrush additives is that they are non-toxic and environmentally friendly. Experiments in Luzinov’s group showed that addition of a small fraction of bottlebrushes with PFPE sidechains to various polymer matrixes dramatically increases oil repellency of the films.

Sidong Tu, Chandan K. Choudhury

Collaborators: Prof. Igor Luzinov (CU)

Publications:

Wei, L, Caliskan, T.D., Tu, S., Choudhury, C.K, Kuksenok, O, Luzinov, I. "Highly Oil-Repellent Thermoplastic Boundaries via Surface Delivery of CF3 Groups by Molecular Bottlebrush Additives", ACS Applied Materials & Interfaces (2020) 12 (34), 38626-38637

Tu, S., Choudhury, C. K., Luzinov, I., Kuksenok., O. "Recent advances towards applications of molecular bottlebrushes and their Conjugates”. Current Opinion in Solid State and Materials Science , 23 (1), 50-61 (2019)

Designing Highly Thermostable Enzyme-Copolymer Conjugates

Focus on Hen egg white (HEW) lysozyme and copolymers

Collaborators: Prof. I. Luzinov (CU), Prof. S. Minko (UGA), Prof. I. Lednev ( UA)

Publications:

Choudhury, C.K., Tu, S., Luzinov, I., Minko, S., Kuksenok, O., "Designing Highly Thermostable Lysozyme-Copolymer Conjugates: Focus on Effect of Polymer Concentration" Biomacromolecules 19 (4), 1175-1188 (2018)

Yadavalli N.S., Borodinov, N., Choudhury, C.K., Quiñones-Ruiz, T., Laradji, A.M., Tu, S., Lednev, I.K., Kuksenok, O., Luzinov, I., and S. Minko. "Thermal Stabilization of Enzymes with Molecular Brushes" ACS Catalysis 7 (12), 8675-8684




Gels Filled with Ferromagnetic Nanoparticles

Focus on selective response on GHz frequencies

Collaborators: Prof. K. Kornev (CU)

Details in

Savchak, O., Morrison, T., Kornev, K.G. and Kuksenok, O. Controlling deformations of gel-based composites by electromagnetic signals within the GHz frequency range. Soft matter, 14(43), pp.8698-8708 (2018)