140 citations · 171 across the 5 of their papers we have counts for
5 papers
Trajectory Extending Kinetic Monte Carlo Simulations to Evaluate Pure and Gas Mixture Diffusivities through a Dense Polymeric Membrane
Subhadeep Dasgupta, Arun K. S, K. Ganapathy Ayappa +1
With renewed interest in CO2 separations, carbon molecular sieving (CMS) membrane performance evaluation requires diffusion coefficients as inputs to have reliable estimate of the…
Using Multiscale Molecular Dynamics Simulations to Obtain Insights into Pore Forming Toxin Mechanisms
Rajat Desikan, Amit Behera, Prabal K. Maiti +1
Pore forming toxins (PFTs) are virulent proteins released by several species, including many strains of bacteria, to attack and kill host cells. In this article, we focus on the ut…
Influence of Surface Hydrophilicity and Hydration on the Rotational Relaxation of Supercooled Water on Graphene Oxide Surfaces
Rajasekaran M, K. Ganapathy Ayappa
Hydration or interfacial water present in biomolecules and inorganic solids have been shown to exhibit a dynamical transition upon supercooling. However, an understanding of the ex…
Dynamical Transitions of Supercooled Water in Graphene oxide Nanopores: Influence of Surface Hydrophobicity
Rajasekaran M, K. Ganapathy Ayappa
Molecular dynamics simulations are carried out to explore the dynamical crossover phenomenon in strongly confined and mildly supercooled water in graphene oxide nanopores. In contr…
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…