Search results for "Lennard-Jones potential"
showing 10 items of 13 documents
Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2
2009
International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational sta…
Pressure‐induced widths and shifts for the ν3 band of methane
1994
International audience; Widths and shifts of methane lines perturbed by nitrogen are calculated using a complex-valued implementation of Robert-Bonamy (RB) theory. The static intermolecular potential is described as a sum of electrostatic forces and Lennard-Jones (6-12) atom-atom terms, using literature values for all physical parameters. Vibrational dependence of the isotropic potential is obtained from the polarizability of methane assuming a dispersion interaction. The repulsive part of the Lennard-Jones accounts for the greatest part of widths, while dispersion interactions are largely responsible for shifts. Although the average error between calculated and observed linewidths (up to J…
Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: the case of carbon dioxide.
2008
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The properties discussed include the vapor-liquid coexistence curve, the vapor pressure along coexistence, and the surface tension. The full isotherms are also accessible over a wide range of temperatures and densities. It is shown that the critical parameters (critical temperature, density, and pressure) depend almost linearly on a quadrupolar parameter q=Q(*4)T*, where Q* is the reduced quadrupole moment of the molecule and T* the reduced temperature. The mode…
The ensemble switch method for computing interfacial tensions
2015
We present a systematic thermodynamic integration approach to compute interfacial tensions for solid-liquid interfaces, which is based on the ensemble switch method. Applying Monte Carlo simulations and finite-size scaling techniques, we obtain results for hard spheres, which are in agreement with previous computations. The case of solid-liquid interfaces in a variant of the effective Asakura-Oosawa model and of liquid-vapor interfaces in the Lennard-Jones model are discussed as well. We demonstrate that a thorough finite-size analysis of the simulation data is required to obtain precise results for the interfacial tension.
Colloids as model systems for liquid undercooled metals
2009
Physical review / E 79(1), 4 (2009). doi:10.1103/PhysRevE.79.010501
Statics and dynamics of colloid-polymer mixtures near their critical point of phase separation: A computer simulation study of a continuous Asakura–O…
2008
We propose a new coarse-grained model for the description of liquid-vapor phase separation of colloid-polymer mixtures. The hard-sphere repulsion between colloids and between colloids and polymers, which is used in the well-known Asakura-Oosawa (AO) model, is replaced by Weeks-Chandler-Anderson potentials. Similarly, a soft potential of height comparable to thermal energy is used for the polymer-polymer interaction, rather than treating polymers as ideal gas particles. It is shown by grand-canonical Monte Carlo simulations that this model leads to a coexistence curve that almost coincides with that of the AO model and the Ising critical behavior of static quantities is reproduced. Then the …
Atomistic theory of mesoscopic pattern formation induced by bimolecular surface reactions between oppositely charged molecules
2011
The kinetics of mesoscopic pattern formation is studied for a reversible A+B⇌0 reaction between mobile oppositely charged molecules at the interface. Using formalism of the joint correlation functions, non-equilibrium charge screening and reverse Monte Carlo methods, it is shown that labyrinth-like percolation structure induced by (even moderate-rate) reaction is principally non-steady-state one and is associated with permanently growing segregation of dissimilar reactants and aggregation of similar reactants into mesoscopic size domains. A role of short-range and long-range reactant interactions in pattern formation is discussed.
Dynamical heterogeneities in a supercooled Lennard-Jones liquid
1997
We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self part of the van Hove correlation function and use it to identify ``mobile'' particles. We find that these particles form clusters whose size grows with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the bulk, and that this difference increases with decreasing temperature.
Experimental studies of the NaRb ground-state potential up to thev″=76level
2002
Laser induced fluorescence spectra of the C {sup 1}{sigma}{sup +}-X {sup 1}{sigma}{sup +} system of {sup 23}Na{sup 85}Rb and {sup 23}Na{sup 87}Rb have allowed vibrational levels of the electronic ground state up to v{sup ''}=76, spanning 99.85% of the potential well to be observed. The ground-state term values have been fitted to a Dunham polynomial expansion, and also to a direct modified Lennard-Jones (MLJ) potential. The analytical MLJ construction allowed us to match previous measured term values for v{sup ''}{<=}30 with long-range behavior of the potential through the intermediate internuclear distance region covered by the present investigation.
Casimir-Polder interatomic potential between two atoms at finite temperature and in the presence of boundary conditions
2007
We evaluate the Casimir-Polder potential between two atoms in the presence of an infinite perfectly conducting plate and at nonzero temperature. In order to calculate the potential, we use a method based on equal-time spatial correlations of the electric field, already used to evaluate the effect of boundary conditions on interatomic potentials. This method gives also a transparent physical picture of the role of a finite temperature and boundary conditions on the Casimir-Polder potential. We obtain an analytical expression of the potential both in the near and far zones, and consider several limiting cases of interest, according to the values of the parameters involved, such as atom-atom d…