The Xi Research Group
Intelligent Process Engineering for a Sustainable Future
We are an interdisciplinary research team using combined experimental, theoretical, and computational approaches to tackle key challenges in polymer materials, smart manufacturing, fluid flows, and sustainability. Read More
WHAT IS UP
Group Announcements
Naveen Vasudevan won the best poster award at the Canadian Chemical Engineering Conference. (Oct 06 2022)
The group had our first in-person social gathering in a BBQ party. (Sep 17 2022)
Abigail Richardson’s summer research on sustainable plastic packaging materials was featured by the Faculty of Engineering. (Aug 18 2022)
Recent paper by Oluseye Adeyemi was selected as a Featured paper by Phys. Fluids. (Apr 28 2022)
Oluseye Adeyemi has crossed his finish line with a Ph.D. Congratulations Oluseye! (Apr 05 2022)
What an experience co-hosting the 1st #Circular #Vinyl Technologies (#CVT) symposium with @oligomasterinc on Tues! We are overwhelmed by the positive responses from the industry. Kudos to all students who contributed! #sustainability #recycling #ZeroPlasticWaste @Mac_ChemEng
The latest COVER of #Macromolecular Theory & Simulations @WileySTEM features @kuroonai 's work showing that by optimally re-allocating computational resources between sampling windows, more efficient #FreeEnergy calculation can be achieved. @Mac_ChemEng
https://bit.ly/VasudevanMTS24
Happy to celebrate with the @oligomasterinc team on our various partnership projects on #sustainable plastics #manufacturing !
(Yes, I noticed the floating heads as well, and yes, they are real team members 😝)
GET AN IMPRESSION OF
Recent Highlights
▊ VATIP Algorithm
With our new VATIP algorithm (see our JFM 2019 article), we can sort through all kinds of vortices and understand how adding polymers can highly reduce the friction drag of turbulent flows.
Keywords: turbulence; drag reduction; polymer solution; numerical simulation; vortex analysis
Reprinted with permission from
Zhu, L., & Xi, L. (2019). Vortex dynamics in low- and high-extent polymer drag reduction regimes revealed by vortex tracking and conformation analysis. Physics of Fluids, 31(9), 095103 (DOI: 10.1063/1.5118251).
Copyright (2019) AIP Publishing.
▊ A PVC Molecular Model
Molecular model of an amorphous mixture of PVC (polyvinyl chloride; red) and plasticizers (blue). Our recent work achieved reliable prediction of plasticizer effectiveness and compatibility with PVC. Molecular insight from our computer simulation also revealed some interesting and unexpected behaviors in the dynamics and thermodynamics of these materials.
Keywords: molecular simulation; polymers; additive technology; computational materials science
Reprinted with permission from
Dongyang Li, Kushal Panchal, Roozbeh Mafi, and Li Xi, “An atomistic evaluation of the compatibility and plasticization efficacy of phthalates in Poly(vinyl chloride)”, Macromolecules, 51 (18), pp. 6997-7012, 2018 (DOI: 10.1021/acs.macromol.8b00756).
Copyright (2018) American Chemical Society.
▊ Vortex Configuration in Turbulent Flows
Vortex configuration in turbulent flows of a (a) Newtonian fluid and (b) dilute polymer solution revealed by the percolation analysis. Our recent work showed that for high-levels of polymer additive-induced turbulent drag reduction, the vortex dynamics become fundamentally changed.
Keywords: non-Newtonian fluids; turbulence; computational fluid dynamics (CFD); direct numerical simulation (DNS)
Reprinted with permission from
Lu Zhu, Hecke Schrobsdorff, Tobias M. Schneider, and Li Xi, “Distinct transition in flow statistics and vortex dynamics between low- and high-extent turbulent drag reduction in polymer fluids”, Journal of Non-Newtonian Fluid Mechanics, 262, pp. 115-130, 2018 (DOI: 10.1016/j.jnnfm.2018.03.017).
Copyright (2018) Elsevier.
▊ Adsorption of a Polysaccharide Chain
Adsorption of a polysaccharide chain (in an aqueous phase) on the surface of a cellulose crystal. Our ongoing simulation work aims to reveal the molecular mechanism of the interaction of various polymers with cellulose nanocrystals (CNC).
Keywords: molecular simulation; free energy calculation; interfacial engineering; sustainable biomaterials
Reprinted with permission from
Naveen Kumar Vasudevan, “Molecular insight into cellulose nanocrystals and their interaction with
cellulosic oligomers by all-atom simulation”, M.A.Sc. Thesis, McMaster University, 2018 (Handle: 11375/22839).
Copyright (2018) Naveen Kumar Vasudevan
