A study of the intermolecular potential-energy surface ~IPS! and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including twoto four-body atom–atom terms is obtained. This IPS, and...

An atomic structure-based model for high-temperature lattice conductivity is developed for both compact crystals and cage-bridge crystals. For compact crystals, where long-range acoustic phonons dominate, the Debye temperature TD and Grüneisen parameter are estimated using interatomic potentials to arrive at the lattice conductivity relation. Under the assumption of homogeneous deformation, TD ...

We calculate the thermal conductivity of supercritical and liquid carbon dioxide using a recently developed nonequilibrium molecular dynamics (NEMD) algorithm for molecular fluids. We evaluate the translational, rotational, potential energy and force contributions to the heat flux separately. We find that at high density both the rotational contribution for a nonspherical molecule and the contr...

hf level of ab initio calculations with basis-set 6-31g including full counterpoise correction hasbeen applied to compute the asphis potential with the ser and hisser potential with the asp inasphisser trimer. the potential energy surface has a minimum of -16.765 kcal/mol in r1=1.912nm and r2=2.719 nm. the optimum computed curves for two interactions were fitted withintermolecular pair potentia...

We present a method for estimating the hopping rate for Zwanzig’s model of self-diffusion in liquids @R. Zwanzig, J. Chem. Phys. 79, 4507 ~1983!#. To obtain this estimate, we introduce the cage correlation function which measures the rate of change of atomic surroundings, and associate the long-time decay of this function with the basin hopping rate for diffusion. Results from a set of simulati...

*Correspondence: Mikhail Lemeshko, ITAMP, Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, MS-14, Cambridge, MA 02138, USA e-mail: mikhail.lemeshko@ gmail.com Recently it has been shown that pairs of atoms can form metastable bonds due to non-conservative forces induced by dissipation [Lemeshko and Weimer, Nature Comm. 4, 2230 (2013)]. Here we study the dynamics of interaction-ind...

in this study, a temperature-dependent of the dispersion coefficients is calculated from equation state.the lennard-jones lj (12-6-3) effective pair potential function and simple thermodynamic argumentwith the input pvt data of liquid metals are used to calculate the dispersion coefficients. the dispersioncoefficients ( , , ) 3 6 12 c c c are found to be a linear function of 1/t1+α , where t is...

Nonequilibrium molecular dynamics calculations of the shear viscosity of supercritical carbon dioxide along the 313 K isotherm are reported. Three different intermolecular potential models of increasing complexity are considered: a spherically symmetric Lennard-Jones potential, a two-site Lennard-Jones potential, and a three-site potential which includes a quadrupole-quadrupole moment. Results ...

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...