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dc.contributor.authorKadoura, Ahmad Salim
dc.contributor.authorSalama, Amgad
dc.contributor.authorSun, Shuyu
dc.date.accessioned2015-08-12T09:30:52Z
dc.date.available2015-08-12T09:30:52Z
dc.date.issued2015-04-23
dc.identifier.citationKadoura, A., Salama, A., & Sun, S. (2015). Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme. Molecular Simulation, 42(3), 229–241. doi:10.1080/08927022.2015.1025268
dc.identifier.issn08927022
dc.identifier.doi10.1080/08927022.2015.1025268
dc.identifier.urihttp://hdl.handle.net/10754/566168
dc.description.abstractMonte Carlo (MC) molecular simulation describes fluid systems with rich information, and it is capable of predicting many fluid properties of engineering interest. In general, it is more accurate and representative than equations of state. On the other hand, it requires much more computational effort and simulation time. For that purpose, several techniques have been developed in order to speed up MC molecular simulations while preserving their precision. In particular, early rejection schemes are capable of reducing computational cost by reaching the rejection decision for the undesired MC trials at an earlier stage in comparison to the conventional scheme. In a recent work, we have introduced a ‘conservative’ early rejection scheme as a method to accelerate MC simulations while producing exactly the same results as the conventional algorithm. In this paper, we introduce a ‘non-conservative’ early rejection scheme, which is much faster than the conservative scheme, yet it preserves the precision of the method. The proposed scheme is tested for systems of structureless Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. Numerical experiments were conducted at several thermodynamic conditions for different number of particles. Results show that at certain thermodynamic conditions, the non-conservative method is capable of doubling the speed of the MC molecular simulations in both canonical and NVT-Gibbs ensembles. © 2015 Taylor & Francis
dc.publisherInforma UK Limited
dc.subjectcanonical ensemble
dc.subjectearly rejection schemes
dc.subjectLennard-Jones model
dc.subjectMonte Carlo molecular simulation
dc.subjectNVT-Gibbs ensemble
dc.titleSpeeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme
dc.typeArticle
dc.contributor.departmentComputational Transport Phenomena Lab
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMolecular Simulation
kaust.personKadoura, Ahmad Salim
kaust.personSalama, Amgad
kaust.personSun, Shuyu
dc.date.published-online2015-04-23
dc.date.published-print2016-02-11


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