Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics

The Journal of Chemical Physics
Colin BousigeBenoît Coasne

Abstract

We report an efficient atom-scale reconstruction method that consists of combining the Hybrid Reverse Monte Carlo algorithm (HRMC) with Molecular Dynamics (MD) in the framework of a simulated annealing technique. In the spirit of the experimentally constrained molecular relaxation technique [Biswas et al., Phys. Rev. B 69, 195207 (2004)], this modified procedure offers a refined strategy in the field of reconstruction techniques, with special interest for heterogeneous and disordered solids such as amorphous porous materials. While the HRMC method generates physical structures, thanks to the use of energy penalties, the combination with MD makes the method at least one order of magnitude faster than HRMC simulations to obtain structures of similar quality. Furthermore, in order to ensure the transferability of this technique, we provide rational arguments to select the various input parameters such as the relative weight ω of the energy penalty with respect to the structure optimization. By applying the method to disordered porous carbons, we show that adsorption properties provide data to test the global texture of the reconstructed sample but are only weakly sensitive to the presence of defects. In contrast, the vibrational p...Continue Reading

References

Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jun 21, 2002·Nature·Mark E Davis
Jul 22, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Jorge PikunicKeith E Gubbins
Nov 17, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Surendra K JainKeith E Gubbins
Jan 26, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Pierre BillemontGuy De Weireld
Jan 26, 2013·Chemical Society Reviews·Benoit CoasneFrancesco Di Renzo
Feb 19, 2013·Physical Chemistry Chemical Physics : PCCP·Martin ThomasBarbara Kirchner
Jun 17, 2014·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Amir H FarmahiniSuresh K Bhatia

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Citations

Feb 2, 2016·Nature Materials·Colin BousigeBenoit Coasne
Dec 21, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Suresh K Bhatia

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