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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics


Calculation of bridge function coefficients via modified Mayer-samplings

DC Field Value Language Chen, Wen Wen ko Kwak, Sang Kyu ko 2014-10-02T08:52:23Z - 2014-10-02 ko 2009 ko
dc.identifier.citation MOLECULAR PHYSICS, v.107, no.20, pp.2213 - 2220 ko
dc.identifier.issn 0026-8976 ko
dc.identifier.uri -
dc.identifier.uri ko
dc.description.abstract Two modified Mayer-sampling methods are described based on Transition Matrix Monte Carlo (TMMC) and overlap sampling for calculating the integrated diagrams appearing in the coefficients of the bridge function; bn(r) constructed in terms of the total correlation function h(r) for a hard-sphere system. Calculations are performed using prescribed h(r) for reduced densities at 0.2, 0.5 and 0.8 up to the third-order expansion in density. The results from these methods compared with the generic Monte Carlo Mayer-sampling are analysed in detail. It was found that the TMMC Mayer-sampling approach shows better precision over core and tail regions of b2(r) and b3(r), and the overlap sampling method shows overall improvement in the precision of the bridge coefficients. Both methods can be straightforwardly applied to calculate higher order bridge function coefficients and to any model systems with relatively simple modifications. ko
dc.description.statementofresponsibility close -
dc.language ENG ko
dc.publisher TAYLOR & FRANCIS LTD ko
dc.subject Evaluation of bridge coefficients ko
dc.subject Overlap sampling ko
dc.subject TMMC Mayer-sampling ko
dc.title Calculation of bridge function coefficients via modified Mayer-samplings ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-70349918000 ko
dc.identifier.wosid 000270251900012 ko
dc.type.rims ART ko
dc.description.wostc 3 *
dc.description.scopustc 3 * 2015-05-06 * 2014-10-02 *
dc.identifier.doi 10.1080/00268970903228733 ko
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