(6lq) Rationale Design of Polymeric Materials for Biological andEnergy Applications using Multiscale Modeling | AIChE

(6lq) Rationale Design of Polymeric Materials for Biological andEnergy Applications using Multiscale Modeling


Sethuraman, V. - Presenter, University of Minnesota, Twin Cities
Ganesan, V., The University of Texas at Austin
Morse, D., University of Minnesota
Dorfman, K., University of Minnesota-Twin Cities
Research Interests:

Quest for clean energy resources and the rapid developments in medical industry in the recent years have resulted in a tremendous increase in the number of studies which focus on designing sustainable materials for energy and bio-medical applications. These studies primarily rely on understanding the structure-property relationship of the materials used in these applications. Nevertheless, experimental design of materials with specific intrinsic properties relies heavily on trial and error basis and on system-specific empirical understanding of structure-property relationships. In this context, my research work focuses on using computer simulation techniques and theoretical methods to discern the fundamental physics of different systems involving polymeric materials, which are pertinent to biological systems and energy storage applications. Specifically, I am interested in understanding the self-assembly and dynamics of charged polymers and gel-forming polymers.

To decipher the structure-property relationship of materials, it is imperative to probe the material characteristics at both short and long time/length scales. To this end, I will utilize a suite of multiscale simulation techniques to investigate the physical properties of materials. While coarse-grained simulation techniques like molecular dynamics, Monte Carlo, and single chain in mean field will be used to obtain insights into the long-range characteristics, atomistic simulations will help in understanding the influence of chemistry on material characteristics. Further, theoretical methods will be used to supplement or rationalize the results obtained from computer simulations. Together, these multiscale simulations will help in guiding experiments to design materials with desired properties in a rationale fashion.

Keywords: Polymers, Biopolymers, Multiscale Simulation, Design of Materials


  1. A two-year grant prepared with Dr. Ganesan during PhD, was accepted by Donors of the American Chemical Society, Petroleum Research Fund (2016).
  2. Prepared a NIH grant along with Dr. Dorfman during postdoctoral work.


  1. V. Sethuraman, Michael McGovern, David C. Morse, Kevin D. Dorfman, Soft Matter, 15, 5431 – 5442, 2019
    Email: avsethura@umn.edu, bvenkat@che.utexas.edu, cmorse012@umn.edu, ddorfman@umn.edu
  2. V. Sethuraman, Kevin D. Dorfman, Phys. Rev. Mater., 3, 055601, 2019
  3. H. Lee, V. Sethuraman, Y. Kim, W. Lee, D-Y. Ryu and V. Ganesan, Macromolecules, 51 (12), 4451-4461, 2018
  4. N. Rebello, V. Sethuraman, G. Blachut, C. J. Ellison, C. G. Willson, V. Ganesan, Phys. Rev. E., 96 (5), 052501, 2017
  5. V. Sethuraman, S. Mogurampelly, V. Ganesan, Soft Matter, 13 (42), 7793-7803, 2017
  6. V. Sethuraman, S. Mogurampelly, V. Ganesan, Macromolecules, 50 (11), 4542–4554, 2017
  7. V. Sethuraman, V. Ganesan, J. Chem. Phys., 147 (10), 104901, 2017
  8. W. Lee, S. Park, Y. Kim, V. Sethuraman, N. Rebello, V. Ganesan, D-Y. Ryu, Macromolecules, 50 (15), 5858-5866, 2017
  9. V. Sethuraman, V. Ganesan, Soft Matter, 12, 7818-7823, 2016
  10. S. Mogurampelly, V. Sethuraman, V. Pryamitsyn, V. Ganesan, J. Chem. Phys., 144 (15),154905, 2016
  11. V. Sethuraman, V. Pryamitsyn, V. Ganesan, Macromolecules, 49 (7), 2821-2831, 2016.
  12. V. Sethuraman, V. Pryamitsyn, V. Ganesan, J Polym. Sci Part B: Polym. Phys., 54, 859-864, 2016
  13. V. Sethuraman, D. Kipp, V. Ganesan, Macromolecules, 48 (17), 6321-6328, 2015
  14. V. Sethuraman, B. H. Nguyen, V. Ganesan, J. Chem. Phys., 141, 244904, 2014
  15. M. S. Vaidyanathan, P. Sathyanarayana, P. K. Maiti, S. S. Visweswariah, K. G. Ayappa, RSC Adv., 4, 4930-4942, 2014

Future Research Directions

My work for the next few years will be focused on three broad fronts using simulation methods described above: (i) Understanding the self-assembly of gel-forming polymers, with focus on methylcellulose and its variants; (ii) Studying self-assembly of charged polymers on surface, with focus on intrinsically disordered proteins; (iii) Using single ion conducting electrolytes based on multiblock copolymers for lithium ion batteries. While the first two works are targeted at understanding the physics of biopolymers used in medical or food industries, the third work aims at developing sustainable polymeric materials for energy storage applications.

Teaching Interests:

My broad areas of interest in teaching relates to statistical mechanics, thermodynamics, mathematics, transport phenomena, and computer simulations. I am also excited to teach topics pertaining to fundamentals of polymer physics, and advanced simulation techniques. In addition to the theoretical courses, I am also interested in teaching courses out of my domain of expertise in collaboration with other faculty members.