3 papers
physics.comp-ph2025
Learning Density Functionals to Bridge Particle and Continuum Scales
Edoardo Monti, Peter Yatsyshin, Konstantinos Gkagkas +1
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provide…
cond-mat.soft2018
Molecular Dynamics Investigation of the Influence of the Shape of Cation on the Structure and Lubrication Properties of Ionic Liquids
Miljan Dašić, Igor Stanković, Konstantinos Gkagkas
We present a theoretical study of the influence of the molecular geometry of the cation on the response of ionic liquid (IL) to confinement and mechanical strain. The so-called {\i…
cond-mat.soft2018
Influence of Confinement on Flow and Lubrication Properties of a Salt Model Ionic Liquid Investigated with Molecular Dynamics
Miljan Dašić, Konstantinos Gkagkas, Igor Stanković
We present a molecular dynamics study of the effects of confinement on the lubrication and flow properties of ionic liquids. We use a coarse-grained salt model description of ionic…