MBD + C: How to Incorporate Metallic Character into Atom-Based Dispersion Energy Schemes

Large Casimir Flipping Torque in Quantum Trap

“…However, one must bear in mind that as the interplate separation approaches the scale of a few liquid molecules, the molecular-scale effects become important, leading to so-called structural and hydration forces as between surfaces in aqueous liquids. , At the extremely short range, the liquid confined in-between the surfaces can no longer be thought of as a fluid medium with bulk dielectric function and thus the Lifshitz theory breaks down. On the other hand, although the molecular-scale effects can be described by molecular dynamics (MD) simulations and sophisticated many-body dispersion theories have been developed to treat anomalous effects of low-dimensional materials, , it is almost impossible to predict the intricate quantum trap using MD simulations or pairwise force fields, , let alone the CFT. For the above reasons, we consider quantum trap with h e larger than 5 nm (∼5 times the ethanol molecule diameter), to guarantee that the continuum theories are suitable and the comparison between CFT stiffness and CRT stiffness is reasonable.…”

Quantum-mechanical water-flow enhancement through a sub-nanometer carbon nanotube

“…31, we approximate the bare density-density response function by nearest-neighbor terms χ 0 i j = Bω −2 (δi j − 1/3hi j ), where hij = 1 if i and j are nearest neighbors and 0 otherwise. This simple choice is proven 31 to predict the correct scaling for metallic systems in the q → 0 limit. Although the bare response function is based on a nearest-neighbor hopping formalism, the interacting response eventually includes information about all interatomic Coulomb couplings and exhibits the correct long-range non-locality.…”