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physics.comp-ph2021
Linking Theoretical and Simulation Approaches to Study Fluids in Nanoporous Media: Classical Molecular Dynamics and Density Functional Theory
Mariia Vaganova, Irina Nesterova, Yuriy Kanygin +2
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It…
physics.comp-ph2020
Variation Free Approach for Molecular Density Functional Theory: Data-driven Stochastic Optimization
Yuriy Kanygin, Irina Nesterova, Pavel Lomovitskiy +1
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this…