The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

In this work, we combine our earlier proposed empirical potential based quasi-continuum theory, (EQT) [A. V. Raghunathan, J. H. Park, and N. R. Aluru, J. Chem. Phys. 127, 174701 (2007)], which is a coarse-grained multiscale framework to predict the static structure of confined fluids, with a phenomenological Langevin equation to simulate the dynamics of confined fluids in thermal equilibrium. A...

In this work, the local pressure of fluids confined inside nanoslit pores is predicted within the framework of the density functional theory. The Euler-Lagrange equation in the density functional theory of statistical mechanics is used to obtain the force balance equation which leads to a general equation to predict the local normal component of the pressure tensor. Our approach yields a genera...

Citation: Gautam SS, Ok S and Cole DR (2017) Structure and Dynamics of Confined C-O-H Fluids Relevant to the Subsurface: Application of Magnetic Resonance, Neutron Scattering, and Molecular Dynamics Simulations. Front. Earth Sci. 5:43. doi: 10.3389/feart.2017.00043 Structure and Dynamics of Confined C-O-H Fluids Relevant to the Subsurface: Application of Magnetic Resonance, Neutron Scattering, ...