Journal Publications

1. Kurapati, R., & Natarajan, U. (2023). Complex role of chemical nature and tacticity on adsorption free energy of carboxylic acid polymers at oil-water interface: Molecular dynamics simulations. Physical Chemistry Chemical Physics, 25, 27783-27797. https://doi.org/10.1039/D3CP02754F

2. Kurapati, R., & Natarajan, U. (2023). Effect of stereo-chemistry and hydrophilic nature of syntheticcarboxylic acid polymers on conformation, intermolecular structure and hydration at air-water interface. Computational Materials Science, 230, 112447. https://doi.org/10.1016/j.commatsci.2023.112447

3. Kurapati, R., & Natarajan, U. (2023). Role of concentration and hydrophobic nature of weak polyelectrolytes on adsorption structure and thermodynamics at oil-water interface: Study of several carboxylate polymers. Polymer, 280, 126315. https://doi.org/10.1016/j.polymer.2023.126315 

4. Kurapati, R., & Natarajan, U. (2022). New insights into adsorption structure and hydration of polymer atoil-water interface obtained by molecular dynamics simulations: Isotactic poly (methacrylic acid). Polymer, 260, 125378. https://doi.org/10.1016/j.polymer.2022.125378

5. Kurapati, R., & Natarajan, U. (2022). Tacticity and Ionization Effects on Adsorption Behavior of Poly(acrylic acid) and Poly (methacrylic acid) at the CCl4–H2O Interface Revealed by MD Simulations. Industrial & Engineering Chemistry Research, 61(44), 16500. https://doi.org/10.1021/acs.iecr.2c02416  (* Article featured on Journal Cover)

6. Kurapati, R., & Natarajan, U. (2022). Role of Chemical Linkage in Solvation of Polyurethanes in OrganicSolvents Studied by Explicit Molecular Dynamics Simulations. Industrial & Engineering Chemistry Research, 61(45), 16883-16894. https://doi.org/10.1021/acs.iecr.2c02421

7. Kurapati, R., & Natarajan, U. (2020). Factors responsible for the aggregation of poly (vinyl alcohol) in aqueous solution as revealed by molecular dynamics simulations. Industrial & Engineering Chemistry Research, 59(37), 16099-16111. https://doi.org/10.1021/acs.iecr.0c02467