Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme

Handle URI:
http://hdl.handle.net/10754/566168
Title:
Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme
Authors:
Kadoura, Ahmad Salim ( 0000-0001-9317-682X ) ; Salama, Amgad ( 0000-0002-4463-1010 ) ; Sun, Shuyu ( 0000-0002-3078-864X )
Abstract:
Monte 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
KAUST Department:
Computational Transport Phenomena Lab; Physical Sciences and Engineering (PSE) Division
Publisher:
Informa UK Limited
Journal:
Molecular Simulation
Issue Date:
23-Apr-2015
DOI:
10.1080/08927022.2015.1025268
Type:
Article
ISSN:
08927022
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Transport Phenomena Lab

Full metadata record

DC FieldValue Language
dc.contributor.authorKadoura, Ahmad Salimen
dc.contributor.authorSalama, Amgaden
dc.contributor.authorSun, Shuyuen
dc.date.accessioned2015-08-12T09:30:52Zen
dc.date.available2015-08-12T09:30:52Zen
dc.date.issued2015-04-23en
dc.identifier.issn08927022en
dc.identifier.doi10.1080/08927022.2015.1025268en
dc.identifier.urihttp://hdl.handle.net/10754/566168en
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 & Francisen
dc.publisherInforma UK Limiteden
dc.subjectcanonical ensembleen
dc.subjectearly rejection schemesen
dc.subjectLennard-Jones modelen
dc.subjectMonte Carlo molecular simulationen
dc.subjectNVT-Gibbs ensembleen
dc.titleSpeeding up Monte Carlo molecular simulation by a non-conservative early rejection schemeen
dc.typeArticleen
dc.contributor.departmentComputational Transport Phenomena Laben
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalMolecular Simulationen
kaust.authorKadoura, Ahmad Salimen
kaust.authorSalama, Amgaden
kaust.authorSun, Shuyuen
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