18 citations · 45 across the 5 of their papers we have counts for
5 papers
Mixture of Experts Framework in Machine Learning Interatomic Potentials for Atomistic Simulations
Gabriel de Miranda Nascimento, Marc L. Descoteaux, Laura Zichi +9
First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning…
Adsorption isotherm and mechanism of binding to polyelectrolyte
Sriteja Mantha, Alec Glisman, Decai Yu +3
Polyelectrolytes, such as polyacrylic acid (PAA), can effectively mitigate scale formation. Despite their success as antiscalants, the underlying mechanism of $\m…
Multi-valent Ion Mediated Polyelectrolyte Association and Structure
Alec Glisman, Sriteja Mantha, Decai Yu +3
Polyelectrolytes are commonly used to chelate multi-valent ions in aqueous solutions, playing a critical role in water softening and the prevention of mineralization. At sufficient…
Bottom-up construction of dynamic density functional theories for inhomogeneous polymer systems from microscopic simulations
Sriteja Mantha, Shuanhu Qi, Friederike Schmid
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulat…
How ill-defined constituents produce well-defined nanoparticles: Effect of polymer dispersity on the uniformity of copolymeric micelles
Sriteja Mantha, Shuanhu Qi, Matthias Barz +1
We investigate the effect of polymer length dispersity on the properties of self-assembled micelles in solution by self-consistent field calculations. Polydispersity stabilizes mic…