Molecular mode-coupling theory applied to a liquid of diatomic molecules
نویسندگان
چکیده
منابع مشابه
Test of mode coupling theory for a supercooled liquid of diatomic molecules. II. q-dependent orientational correlators
Using molecular dynamics computer simulations we study the dynamics ofa molecular liquid by means of a general class of time-dependent correlatorsSll′(q, t) which explicitly involve translational (TDOF) and orientational de-grees of freedom (ODOF). The system is composed of rigid, linear moleculeswith Lennard-Jones interactions. The q-dependence of the static correlators...
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A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions of the ideal mode coupling theory (MCT) for simple liquids. This is done in real as well as in momentum space. One of the main results is the existence of a ...
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The IR absorption coefficient for diatomic impurities dissolved in liquid solutions is ~alcul~ted from a 3D model Hamiltonian. The liquid atoms surrounding the I~PU?ty form ~ cage that hinders strongly the molecular rotation reducing it to a ~lbratI?nal. mot~on. The :oupling between the collective motion of the liquid and the Impunty-hbratlonal motion generates the libron-phonon interaction. Th...
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Molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of Kob-Anderson binary Lennard-Jones (BLJ) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. The presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...
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Analytical expressions are derived for both the p* and s* resonances in near-edge x-ray-absorption finestructure ~NEXAFS! spectra from diatomic molecules. A simple criterion is formulated for extracting structural parameters ~e.g., the bond lengths! of such molecules from NEXAFS spectra. A universal curve for the positions of resonances is derived from our analytical expressions. The prediction...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 2000
ISSN: 1063-651X,1095-3787
DOI: 10.1103/physreve.62.8004