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dc.contributor.authorKadoura, Ahmad Salim
dc.contributor.authorSalama, Amgad
dc.contributor.authorSun, Shuyu
dc.date.accessioned2015-08-03T11:51:41Z
dc.date.available2015-08-03T11:51:41Z
dc.date.issued2014-03-17
dc.identifier.citationKadoura, A., Salama, A., & Sun, S. (2014). A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation. Molecular Physics, 112(19), 2575–2586. doi:10.1080/00268976.2014.897392
dc.identifier.issn00268976
dc.identifier.doi10.1080/00268976.2014.897392
dc.identifier.urihttp://hdl.handle.net/10754/563446
dc.description.abstractMolecular simulation could provide detailed description of fluid systems when compared to experimental techniques. They can also replace equations of state; however, molecular simulation usually costs considerable computational efforts. Several techniques have been developed to overcome such high computational costs. In this paper, two early rejection schemes, a conservative and a hybrid one, are introduced. In these two methods, undesired configurations generated by the Monte Carlo trials are rejected earlier than it would when using conventional algorithms. The methods are tested for structureless single-component Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. The computational time reduction for both ensembles is observed at a wide range of thermodynamic conditions. Results show that computational time savings are directly proportional to the rejection rate of Monte Carlo trials. The proposed conservative scheme has shown to be successful in saving up to 40% of the computational time in the canonical ensemble and up to 30% in the NVT-Gibbs ensemble when compared to standard algorithms. In addition, it preserves the exact Markov chains produced by the Metropolis scheme. Further enhancement for NVT-Gibbs ensemble is achieved by combining this technique with the bond formation early rejection one. The hybrid method achieves more than 50% saving of the central processing unit (CPU) time.
dc.publisherInforma UK Limited
dc.subjectCanonical ensemble
dc.subjectEarly rejection schemes
dc.subjectMonte Carlo molecular simulation
dc.subjectNVT-Gibbs ensemble
dc.titleA conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation
dc.typeArticle
dc.contributor.departmentChemical Engineering Program
dc.contributor.departmentComputational Transport Phenomena Lab
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentEnvironmental Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMolecular Physics
kaust.personKadoura, Ahmad Salim
kaust.personSalama, Amgad
kaust.personSun, Shuyu
dc.date.published-online2014-03-17
dc.date.published-print2014-10-02


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