Local orientational correlations and short time anisotropic motion in molecular liquids: Computer simulations of liquid CO2

Abstract

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Molecular-dynamics simulation of collisional energy transfer from vibrationally highly excited azulene in compressed CO2

“…To illustrate this complex four-dimensional distribution at 250 MPa, we use a visualization similar to that of Svischev and Kusalik, 42,43 which has proven valuable in the analysis of the structural and orientational properties of liquid CO 2 . 26 Accordingly, in Fig. 3 and in the left column of Fig.…”

“…͑4͒. As discussed elsewhere, 26 among the different proposals for the CO 2 -CO 2 intermolecular potential 27 we have chosen the functional form 28,29 which best reproduces the experimental data from neutron scattering in liquid carbon dioxide:…”

“…29 important solvent properties such as pressure, self-diffusion coefficients, and viscosity, were not reproduced for the conditions of interest. 26 Therefore the parameters were adjusted to reproduce the respective solvent self-diffusion coefficients at pϭ3.2 and 250 MPa ͑Table VI͒.…”

“…This can be exemplified, as we have shown recently, by the density and temperature dependence of the collisional deactivation rate constants of highly excited azulene which is satisfactorily explained by local density influences on binary collision numbers. 3 Molecular-dynamic simulations have been extensively used to explore structural properties of pure solvents 26,37,38 as well as of binary mixtures. [39][40][41] In our case, in order to investigate the pressure dependence of the solvent structure, radial distribution functions of the CO 2 molecules around the center of mass ͑COM͒ of azulene g(r) COM-C and g(r) COM-O were calculated at low and high pressure ͑Fig.…”

SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide

“…[100][101][102] Murthy et al 100 proposed and compared several two (2CLJQ) and three-centre (3CLJQ) models with a centrally placed quadrupole moment, point- More sophisticated multi-parameter potentials are available, usually developed to reproduce volumetric data and distribution functions obtained from neutron scattering experiments. 127 Ultimately, as mentioned earlier, one may obtain the information about the intermolecular potential directly from quantum-mechanical calculations. 102,[128][129][130][131][132] A notable example of this type of approach is the potential that has been suggested by Tsuzuki et al, 133,134 who presented the results of ab-initio calculations using a three-site LJ model with partial charges.…”