4 papers
Adaptive intermolecular interaction parameters for accurate Mixture Density Functional Theory calculations
Irina Nesterova, Yuriy Kanygin, Pavel Lomovitskiy +1
The description of fluid mixtures molecular behavior is significant for various industry fields due to the complex composition of fluid found in nature. Statistical mechanics appro…
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…
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…
Development of fast numerical density functional theory methods for studying the structures of nanoporous materials
Yuriy Kanygin
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition…