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New Monte Carlo Simulation of Adsorption of Gases on Surfaces and in Pores: A Concept of Multibins

Overview of attention for article published in Journal of Physical Chemistry B, August 2011
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Title
New Monte Carlo Simulation of Adsorption of Gases on Surfaces and in Pores: A Concept of Multibins
Published in
Journal of Physical Chemistry B, August 2011
DOI 10.1021/jp205497s
Pubmed ID
Authors

Chunyan Fan, D. D., D. Nicholson

Abstract

We introduce a new and effective Monte Carlo scheme to simulate adsorption on surfaces and in pores. The simulation box is divided into bins to account for the nonuniform distribution of particle density, and the new scheme takes into account the state of each bin and allows the maximum displacement length to vary with the bin density. The probability of acceptance of insertion and deletion from a bin depends on the density of the fluid in that bin, rather than on the average density in the whole simulation box. In other words, our scheme is local. We apply this new scheme to a canonical ensemble and a grand canonical ensemble, and because it is based on exchange of particles between bins of different density, we refer to this new method as Multibin Canonical Monte Carlo (Mu-CMC) and Multibin Grand Canonical Monte Carlo (Mu-GCMC). The process of particle exchange within the canonical ensemble makes the new scheme much more efficient, compared to conventional canonical ensemble simulation. We apply the new scheme to a number of adsorption systems to illustrate its potential.

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Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 25 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Canada 1 4%
Unknown 24 96%

Demographic breakdown

Readers by professional status Count As %
Student > Bachelor 4 16%
Student > Ph. D. Student 4 16%
Researcher 4 16%
Student > Master 4 16%
Professor 3 12%
Other 3 12%
Unknown 3 12%
Readers by discipline Count As %
Chemistry 8 32%
Physics and Astronomy 5 20%
Engineering 4 16%
Chemical Engineering 3 12%
Computer Science 2 8%
Other 0 0%
Unknown 3 12%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 12 August 2011.
All research outputs
#22,760,732
of 25,377,790 outputs
Outputs from Journal of Physical Chemistry B
#11,807
of 14,908 outputs
Outputs of similar age
#121,404
of 131,763 outputs
Outputs of similar age from Journal of Physical Chemistry B
#50
of 92 outputs
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So far Altmetric has tracked 14,908 research outputs from this source. They receive a mean Attention Score of 2.9. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
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