in this paper, a monotone positive solution is studied for buckling of a distributed model of multi walled carbon nanotube (mwcnt) cantilevers in the vicinity of thin and thick graphite sheets subject to intermolecular forces. in the modeling of intermolecular forces, van der waals forces are taken into account. a hybrid nano-scale continuum model based on lennard–jones potential is applied to ...

We discuss a 3D model describing the time evolution of nematic liquid crystals in the framework of Landau-de Gennes theory, where the natural physical constraints are enforced by a singular free energy bulk potential proposed by J.M. Ball and A. Majumdar. The thermal effects are present through the component of the free energy that accounts for intermolecular interactions. The model is consiste...

Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional approximation for the short-range exchange-correlation energy with a Hartree-Fock-type long-range exchange and RPA long-range correlation. The RPA correlati...

Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+...

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Har...

We studied the dynamical response of a nanomechanical resonator to biomolecular (e.g. DNA) adsorptions on a resonator’s surface by using theoretical model, which considers the Hamiltonian H such that the potential energy consists of elastic bending energy of a resonator and the potential energy for biomolecular interactions. It was shown that the resonant frequency shift for a resonator due to ...

1 By following the scheme of the Grid Empowered Molecular Simulator (GEMS) a 2 new O2 + N2 intermolecular potential, built on ab initio calculations and experimental 3 (scattering and second virial coe cient) data, has been coupled with an appropriate 4 intramolecular one. On the resulting potential energy surface detailed rate coe cients 5 for collision induced vibrational energy exchanges hav...