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首页> 外文期刊>journal of chemical physics >Triplet correlation functions for hardhyphen;spheres: Computer simulation results
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Triplet correlation functions for hardhyphen;spheres: Computer simulation results

机译:Triplet correlation functions for hardhyphen;spheres: Computer simulation results

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We present results for the triplet distribution functiong(3)(r,s,t) of hardhyphen;spheres obtained in extensive molecularhyphen;dynamics simulations; the packing fractions we have investigated range from 0.15 to 0.45. The simulation data have been compared to results forg(3)(r,s,t) which we calculated via some recently proposed analytical and numerical methods; two of these methods are based on densityhyphen;functional theory and the Wertheimndash;Thiele solution of the Percusndash;Yevick equation; another method, proposed by Barrat, Hansen, and Pastore uses a factorization ansatz for the pair direct correlation function and the last approximation is based on a formal density expansion ofg(3)(r,s,t), truncated after second order. Furthermore we compared, simulation results to data obtained by the lsquo;lsquo;sourcehyphen;particle methodrsquo;rsquo; (or PY3 method) proposed a few years ago by Attard. Attardrsquo;s method shows an extremely good agreement not only for general configurations, but in particular for particles at direct contact; this approximation has to be considered as the most reliable method available for the numerical determination of the triplethyphen;structure of a simple liquid. Concerning the results of the other methods discrepancies with the simulation data are observed in particular near the contact and for very close triplethyphen;configurations. Apart from Attardrsquo;s approximation the second order density expansion gives the best agreement. For less close configurations, i.e., if particles are separated by 1.5 to 2 hardhyphen;sphere diameters, the results of all the methods investigated practically coincide.

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