Research

Our group focuses on multiscale modeling of soft matter and fluids-related multiphysical systems through accurate, robust, and scalable numerical methods and data-driven approaches.

Numerical Methods:

  • Coarse-graining: generalized Langevin dynamics (GLE), data-driven approaches

“Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism”, Soft Matter, 15, 7567-7582 (2019).

“Data-driven coarse-grained modeling of polymers in solution with structural and dynamic properties conserved”, Soft Matter16, 8330-8344 (2020).

  • Data-driven non-intrusive reduced order modeling:

“Data-driven nonintrusive reduced order modeling for dynamical systems with moving boundaries using Gaussian process regression”, Computer Methods in Applied Mechanics and Engineering, Accepted.

  • High-order, meshless, numerical methods for fluid-solid interactions:
    • Spatially adaptive generalized moving least square (GMLS)

“A spatially adaptive high-order meshless method for fluid-structure interactions”, Computer Methods in Applied Mechanics and Engineering, 355, 67-93 (2019).

    • Consistent, spatially adaptive smoothed particle hydrodynamics (SPH); implicit and incompressible SPH

“A consistent spatially adaptive smoothed particle hydrodynamics method for fluid-structure interactions”. Computer Methods in Applied Mechanics and Engineering, 347, 402-424 (2019).

“A Consistent Multi-Resolution Smoothed Particle Hydrodynamics Method”. Computer Methods in Applied Mechanics and Engineering, 324, 278-299 (2017).

“Modeling electrokinetic flows by consistent implicit incompressible smoothed particle hydrodynamics”. Journal of Computational Physics 334, 125–144 (2017).

  • (Anisotropic) single-particle dissipative particle dynamics (s-DPD, a-DPD)

“Anisotropic single-particle dissipative particle dynamics model”. Journal of Computational Physics 336, 481–491 (2017).

“Predicting human blood viscosity in silico”, Proceedings of the National Academy of Sciences, 108 (29), 11772-11777 (2011).

“Rheology, Microstructure and Migration in Brownian Colloidal Suspensions”, Langmuir, 26 (1), 133-142 (2010).

High-Performance Computing Tools:

  • Coarse-graining methods in LAMMPS
  • Consistent SPH in LAMMPS
  • Parallel scalable in-house code for adaptive GMLS 

Applications:

  • Complex fluids and soft matter:

“Data-driven coarse-grained modeling of polymers in solution with structural and dynamic properties conserved”, Soft Matter16, 8330-8344 (2020).

“Implicit-solvent coarse-grained modeling for polymer solutions via Mori-Zwanzig formalism”, Soft Matter, 15, 7567-7582 (2019).

“Dissipative particle dynamics model for colloid transport in porous media”, Advances in Water Resources, 58, 41-48 (2013).

“Predicting human blood viscosity in silico”, Proceedings of the National Academy of Sciences, 108 (29), 11772-11777 (2011).

“Predicting dynamics and rheology of blood flow: A Comparison study of multiscale and low-dimensional models of red blood cells”, Microvascular Research,82 (2), 163-170 (2011).

“Multiscale modeling of Hematologic Disorders”, In: Modeling of Physiological Flows, edited by D. Ambrosi, A. Quarteroni, G. Rozza, Springer, 2011.

“A low-dimensional model for the red blood cell”, Soft Matter, 6, 4366-4376 (2010).

  •  Energy storage materials:

“Optimizing Discharge Capacity of Li-O2 Batteries by Design of Air-electrode Porous Structure: Multifidelity Modeling and Optimization”. Journal of The Electrochemical Society 164 (11), E3499-E3511 (2017).

“Modeling Electrokinetics in Ionic Liquids”. Electrophoresis, 38 (13-14), 1693-1705  (2017).

“Discharge Performance of Li-O2 Batteries Using a Multiscale Modeling Approach”, Journal of Physical Chemistry C, 119, 14851−14860 (2015).

“A general approach to develop reduced order models for simulation of solid oxide fuel cell stacks”, Journal of Power Sources, 232, 139-151 (2013).

  • Manufacturing:

“A new smoothed particle hydrodynamics non-Newtonian model for friction stir welding: Process modeling and simulation of microstructure evolution in a magnesium alloy”, International Journal of Plasticity, 48, 189-204, (2013).

  • Multiphase flows:

“Smoothed particle hydrodynamics and its applications for multiphase flow and reactive transport in porous media”, Computational Geosciences, 1-28 (2015).

“Many-body Dissipative Particle Dynamics simulation of liquid/vapor and liquid/solid interactions”, Journal of Chemical Physics,134 (20), 204114 (2011).