(6hn) Molecular-Based Modeling of Polymer Dynamics for Material Design and Processing

My material design research group will concentrate on mesoscale models for polymer dynamics and rheology. Although the polymer industry has been established for many decades, our understanding of the fundamental relations between polymer chemical composition and the properties of the final product is not complete. While we currently have decades of atomistic and molecular studies, industry still relies on quasi-phenomenological approaches in practical applications. Recently, the slip-link model, a novel computational molecular-informed method for rheology of entangled polymers grew from a fundamental concept to a practical tool for polymer processing optimization. Building upon my experience with the slip-link model, my group will seek to convert insights from molecular models to guidelines for polymer industry. The goal will be to build a hierarchical modeling framework, starting from molecular dynamics and building up to macroscopic simulations of final products for direct manufacturing optimization. While my group will employ common tools for both molecular modeling (such as atomistic and molecular dynamics/Monte-Carlo simulations) and continuum level modeling (such as finite difference or Lagrangian methods), the focus will be on bridging these levels of description using mesoscopic/coarse-grained or single chain models. Based on my expertise, I identified the following three starting research areas:

• multi-scale simulation with the slip-link model to explore the link between processing conditions and product properties for optimization of 3D printing, fiber blowing, and injection molding
• mesoscale modeling of nanocomposites to investigate the effect of rubber reinforcement by nanoparticles, such as Carbon Black, used in consumer rubber products
• a coarse-grained model for polyelectrolyte complexation to study effects of molecular weight and salt concentration on the rheology for material design in this area of growing scientific interest

The goal of these research projects is to advance our understanding of already existing polymer materials and their applications. My group will benefit from a research-focused institutional environment and from industrial connections. Particularly, contacts with experimental rheologists and polymer characterization specialists are essential. Partnerships with the polymer industry will be facilitated by studies aimed at the optimization of manufacturing processes for cost and waste reduction. However, my ultimate goal is enabling the design of novel and eco-friendly polymeric materials directly from directly molecular basis.

Teaching Interests:

Although I hold degrees in physics with specialization in hydrodynamics and soft matter, I have been involved with chemical engineering departments throughout my research career, and I am prepared to teach core classes like Transport Phenomena, Thermodynamics, and Statistical Mechanics, both at graduate and undergraduate levels. In addition, my research was in the field of polymer physics, and I have experience teaching a Rheology or Polymer Science class.

Selected Publications:

1. M Andreev, G Rutledge, A Slip-link Model for Rheology of Entangled Polymer Melt with Crystallization. Journal of Rheology, submitted
2. M Andreev, V Prabhu, JF Douglas, MV Tirrell, JJ de Pablo, Complex Coacervation in Polyelectrolytes from a Coarse-Grained Model, Macromolecules, 51(17),6717-6723, 2018
3. S Srivastava, M Andreev, AE Levi, DJ Goldfeld, J Mao, WT Heller, V Prabhu, JJ de Pablo and MV Tirrell, Gel Phase Formation in Dilute Triblock Copolyelectrolyte Complexes, Nature Communications, 8, 14131, 2017
4. M Andreev, JD Schieber, Accessible and Quantitative Entangled Polymer Rheology Predictions, Suitable for Complex Flow Calculations, Macromolecules, 48 (5), 1606-1613, 2015
5. M Andreev, RN Khaliullin, RJA Steenbakkers, JD Schieber, Approximations of the discrete slip-link model and their effect on nonlinear rheology predictions, Journal of Rheology, (57), 535-557, 2013