Yeonhyang Kim (kim4y AT cmich DOT edu)
Leela Rakesh (leela.rakesh AT cmich DOT edu)
Xiaoming Zheng (zheng1x AT cmich DOT edu)
If you would like to give a talk, please email any one of us. Fridays without prior reservations are open for talks throughout the CMU academic year.
Fridays, 2:00pm – 3:00pm, on Webex or Perce Hall 223
|
Date |
Speaker |
Title |
| 2/7/2025
|
Kolattukudy P. Santo (The State University of New Jersey) | Mesoscale modelling of polymeric, nanoparticle, and interfacial systems using dissipative particle dynamics |
| 3/21/25, 1pm ~ 2pm
|
Joey Storer (Dow Chemical Inc.) | Chemical and Material research with advances in AI methods |
| 4/11/2025 |
Nader Alhomsi Sr. | Spectral Methods : A Brief Look at the Legendre-Galerkin Approach |
| 4/25/25, 1pm ~ 2pm, PE 224
|
Karakus, Koksal | How do glasses relax? A Partial Differential Equation approach to relaxation in conventional and stable glasses |
| TBA |
TBA | TBA |
Speaker: Kolattukudy P. Santo
Title:Mesoscale modelling of polymeric, nanoparticle, and interfacial systems using dissipative particle dynamics
Abstract: Dissipative particle dynamics (DPD) is a computationally efficient mesoscale molecular simulation method designed to bridge the gap between atomistic-scale discrete dynamics and macroscopic-scale continuum dynamics. We have studied using DPD modelling and simulations, various systems involving polymers, nanoparticles, and surfactants. The energetics of interactions between nanoparticles with functionalized surface chemistry and polymer brushes under different solvent conditions were studied using an in-house free energy calculation method called the ghost tweezer method. Critical conditions of nanoparticle adhesion were utilized to determine elution conditions in polymer-grafted chromatographic channels, leading to the theoretical foundations of a novel chromatographic technique called interaction nanoparticle chromatography (INPC). The effects of metal complexation in concentrated polymer solutions, polyelectrolyte membranes, and polysaccharides were analyzed using novel Metal Ion Coordination (MIC) models. We demonstrated the impact of metal salts on the structural and rheological properties of these systems. Going beyond standard DPD simulations, we studied the interfacial behavior of surfactants at gas-liquid interfaces using a novel DPD gas model. Using this approach, we analyzed the adsorption of industrial surfactants and the phase behavior of phospholipids at the air-water interface.
Speaker: Joey Storer
Title: Chemical and Material research with advances in AI methods
Abstract: Application of AI/ML/DL in computational materials design, generative AI, and large-scale screening efforts will be reviewed from a perspective of the current limitations. Chemical and polymer representation problems will be discussed as part of an offering of unsolved problems facing the modern theorist in chemical science related research. An overview of theoretical methods that have suffered slow advancement and challenging scaling limitations inherent to quantum mechanics as well as classical mechanics will be reviewed.
Speaker: Nader Alhomsi Sr.
Title: Spectral Methods : A Brief Look at the Legendre-Galerkin Approach
Abstract: This talk introduces the Legendre-Galerkin spectral method, a high-accuracy numerical technique for approximating solutions to sophisticated equations like Navier-Stokes. We’ll explore why spectral methods excel for smooth problems, how Legendre polynomials enable precision, and their trade-offs compared to finite element/difference methods. No equations solved—just intuition, strengths, and why spectral tools matter for computational fluid dynamics. Perfect for newcomers or anyone curious about math-powered simulations!
Speaker: Koksal Karakus
Title: How do glasses relax? A Partial Differential Equation approach to relaxation in conventional and stable glasses
Abstract: When conventional glass is heated above its glass transition temperature, its relaxation accelerates sharply, often unevenly due to thermal gradients and structural heterogeneity. Ultrastable glasses, prepared via vapor deposition, transform differently: a mobility front forms at the free surface and propagates inward at constant speed, controlled by thermal stability and annealing temperature. We develop a continuum model using a nonlinear PDE derived from free energy minimization, adapting the Allen-Cahn equation to capture this phenomenon in both type of glasses. The potential function is calibrated to mobility contrast and thermodynamic driving force, linking molecular relaxation to mesoscopic front motion. While experiments confirm this behavior, a fully predictive continuum theory remains under development. Open questions include how deposition conditions control front speed, how different glass formers behave, and whether a unified PDE model can describe liquefaction across diverse materials.
Speaker: TBA
Title:
Abstract: