3 papers
cond-mat.soft2024★ 15 cited
Unifying Mixed Gas Adsorption in Molecular Sieve Membranes and MOFs using Machine Learning
Subhadeep Dasgupta, Amal R S, Prabal K. Maiti
Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified m…
cond-mat.soft2023★ 12 cited
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…
cond-mat.soft2021
Dipole alignment of water molecules flowing through a carbon nanotube
Hemant Kumar, Saheb Bera, Subhadeep Dasgupta +3
The fast flow rate of water through nanochannels has promising applications in desalination, energy conversion, and nanomedicine. We have used molecular dynamics simulations to sho…