Theoretical study of the effect of halogen substitution in molecular porous materials for CO&lt;sub&gt;2&lt;/sub&gt; and C&lt;sub&gt;2&lt;/sub&gt;H&lt;sub&gt;2&lt;/sub&gt; sorption

Franz, Douglas M.; Djulbegovic, Mak; Pham, Tony; Space, Brian

doi:10.3934/matersci.2018.2.226

Cited by 2 publications

(3 citation statements)

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“…Our group has shown on many occasions that the inclusion of explicit polarization is needed to transcend limitations of electrostatic treatment of microscopic systems and obtain simulation results in very good agreement with experiment, especially where inductive effects play an important role. For example, open metal binding of H 2 in MOFs is a known experimental phenomenon which is not captured unless explicit polarization is included ( Figure ).…”

Section: Featuresmentioning

confidence: 99%

“…It is well known, however, that atomistic interactions involve fluctuations in the electron density around nuclei, which is a dynamic and complex process whose exact solution is expensive to compute. On many occasions, our group has found that the inclusion of explicit polarization is needed to accurately model chemical systems of interest. The drawback of including polarization effects in simulation, besides difficulty of implementation, is that the computational cost to compute polarization energy of a system is much larger than that of repulsion–dispersion (i.e., van der Waals) or electrostatics.…”

Section: Introductionmentioning

confidence: 99%

“…Our aim with MPMC and MCMD is to leverage the best hardware available to date, increase the physical accuracy of traditional force field modeling through the inclusion of explicit, long‐range many‐body polarization in both the energetics and forces. We have used both codes in many published theoretical studies but have not formally introduced them until now.…”

Section: Introductionmentioning

confidence: 99%

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MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems

Franz

Belof

McLaughlin

et al. 2019

Advcd Theory and Sims

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Advancements in parallel computing and hardware have allowed computational exploration of chemical systems of interest with unprecendented accuracy and efficiency. The typical development of molecular simulation software is initially inspired by a particular scientific inquiry. The softwares presented herein, MPMC (Massively Parallel Monte Carlo) and MCMD (Monte Carlo/Molecular Dynamics) were born out of a pursuit to simulate condensed phase physical and chemical interactions in porous materials. MPMC first began in 2005 and has been used for dozens of published results in the literature but has not yet been introduced in a standalone paper. MCMD is a more recent expansion and re‐write with some published work, focused on adding molecular dynamics algorithms for transport and other time‐dependent properties of chemical systems. Each software functions as a standalone with some unique and other overlapping features. A driving aim of this work is to consider periodic, long‐range polarization effects in classical simulation, and both codes are optimized to perform such calculations. Sample results will be presented which highlight methodically that inclusion of explicit polarization produces simulation results with predictive power which in general are in greater agreement with experiment than non‐polarizable analogous simulations.

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Section: Featuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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