Linking theoretical and simulation approaches to study fluids in nanoporous media: Molecular dynamics and classical density functional theory
Mariia Vaganova, Irina Nesterova, Yuriy Kanygin, Andrey Kazennov, Aleksey Khlyupin
Topics & Concepts
Molecular dynamicsNanoporousDensity functional theoryNanoporeWork (physics)Statistical physicsCanonical ensembleBinary numberMaterials scienceChemical physicsThermodynamicsChemistryNanotechnologyPhysicsComputational chemistryMathematicsMonte Carlo methodStatisticsArithmeticPhase Equilibria and ThermodynamicsHydrocarbon exploration and reservoir analysisNMR spectroscopy and applications