Molecular-dynamics calculations of the translational dynamic structure factor in liquid CO2 and CD4 are analyzed by means of the generalized Langevin equation for the intermediate scattering function in the secondorder memory function approximation. We give a rigorous general relation among the decay times of the memory and the lifetimes of the modes of the density-density correlation function. The comparison of the various characteristic times among them and with the collision time, carried out as a function of the wave vector, reveals strong relationships between the memory relaxation and the density-density correlation modes, some of which have purely “collisional” and other “collective” character. We show that essential information about the life time of structural properties in a molecular liquid at nanometer dimensions can be obtained if the time behavior of the correlation function is considered in addition to that of the memory function.
Charcteristic times in the nanometer-picosecond translational collective dynamics of molecular liquids / U. Bafile; E. Guarini; M. Sampoli; F. Barocchi. - In: PHYSICAL REVIEW E, STATISTICAL, NONLINEAR, AND SOFT MATTER PHYSICS. - ISSN 1539-3755. - ELETTRONICO. - 80:(2009), pp. 040201-1-040201-4. [10.1103/PhysRevE.80.040201]
Charcteristic times in the nanometer-picosecond translational collective dynamics of molecular liquids
GUARINI GRISALDI TAJA O DEL TAJA, ELEONORA;SAMPOLI, MARCO;BAROCCHI, FABRIZIO
2009
Abstract
Molecular-dynamics calculations of the translational dynamic structure factor in liquid CO2 and CD4 are analyzed by means of the generalized Langevin equation for the intermediate scattering function in the secondorder memory function approximation. We give a rigorous general relation among the decay times of the memory and the lifetimes of the modes of the density-density correlation function. The comparison of the various characteristic times among them and with the collision time, carried out as a function of the wave vector, reveals strong relationships between the memory relaxation and the density-density correlation modes, some of which have purely “collisional” and other “collective” character. We show that essential information about the life time of structural properties in a molecular liquid at nanometer dimensions can be obtained if the time behavior of the correlation function is considered in addition to that of the memory function.File | Dimensione | Formato | |
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