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    Switching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme

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    Description:
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    Type
    Conference Paper
    Authors
    Kadoura, Ahmad Salim cc
    Salama, Amgad cc
    Sun, Shuyu cc
    KAUST Department
    Computational Transport Phenomena Lab
    Earth Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-06-01
    Online Publication Date
    2015-06-01
    Print Publication Date
    2015
    Permanent link to this record
    http://hdl.handle.net/10754/556721
    
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    Abstract
    Recently, we have developed several techniques in order to accelerate Monte Carlo (MC) molecular simulations. For that purpose, two strategies were followed. In the first, new algorithms were proposed as a set of early rejection schemes performing faster than the conventional algorithm while preserving the accuracy of the method. On the other hand, a reweighting and reconstruction scheme was introduced that is capable of retrieving primary quantities and second derivative properties at several thermodynamic conditions from a single MC Markov chain. The latter scheme, was first developed to extrapolate quantities in NV T ensemble for struc- tureless Lennard-Jones particles. However, it is evident that for most real life applications the NpT ensemble is more convenient, as pressure and temperature are usually known. Therefore, in this paper we present an extension to the reweighting and reconstruction method to solve NpT problems utilizing the same Markov chains generated by the NV T ensemble simulations. Eventually, the new approach allows elegant switching between the two ensembles for several quantities at a wide range of neighboring thermodynamic conditions.
    Citation
    Switching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme 2015, 51:1259 Procedia Computer Science
    Publisher
    Elsevier BV
    Journal
    Procedia Computer Science
    Conference/Event name
    International Conference on Computational Science, ICCS 2002
    DOI
    10.1016/j.procs.2015.05.309
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S1877050915011175
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.procs.2015.05.309
    Scopus Count
    Collections
    Conference Papers; Physical Science and Engineering (PSE) Division; Earth Science and Engineering Program; Computational Transport Phenomena Lab

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