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Virtual Porous Carbon (VPC) Models: Application in the Study of Fundamental Activated Carbon Properties by Molecular Simulations (pp.355-376) $100.00
Authors:  (Artur P. Terzyk, Sylwester Furmaniak, Piotr A. Gauden, Peter J.F. Harris, Radosław P. Wesołowski, Piotr Kowalczyk, N. Copernicus University, Department of Chemistry, Physicochemistry of Carbon Materials Research Group, Toruń, Poland, and others)
Abstract:
Due to progress in the development of computers, molecular simulations have become
the major theoretical technique in chemistry and physics. In the field of activated carbons the
so called Virtual Porous Carbon (VPC) models are becoming more and more popular. As
stated by Biggs and Buts (who are the authors of this term) “we use the term Virtual Porous
Carbon (VPC) to describe computer-based molecular models of nanoporous carbons that go
beyond the ubiquitous slit pore model and seek to engage with the geometric, topological and
chemical heterogeneity that characterizes almost every form of nanoporous carbon. We
differentiate these from the many other complex models that have been proposed for
nanoporous carbons since the early 20th century by requiring them to be computer-based and,
thus, open to further analysis or use in molecular simulations” [1]. Therefore, the major
properties of VPC models are a well defined absolute (geometric) pore size distribution
(PSD), as well as known chemical composition of carbon surface layer, exactly known
density etc. It is obvious that a PSD, as well the chemical composition of the carbon surface
determine adsorption properties from the gaseous phase as well as from solutions. Because
the geometry of pores and the composition of surface layers are hard to determine in the case
of real activated carbons we still use more or less trivial approaches (for example one can use
the BET model for calculation of surface area or one can assume the slit - like pore geometry
to calculate the PSD curve, or use the Boehm’s titration method for calculation of surface
functionalities concentration). All those properties and characteristics are well known for
VPC. Moreover, in contrast to real experiments, we also know carbon ring statistics, the
number of edge carbon atoms etc. Therefore using VPC models one can easily and
systematically determine the influence of different factors on carbon adsorption properties,
and then compare the results with experimental data. In this chapter we review recent
progress in the field of simulation of gas and liquid adsorption on VPC models. We will start
from two basic older VPC models i.e. the model proposed by Biggs et al. [1-5] and the model
proposed by Do et al. [6-9]. Next we will discuss the VPC model proposed, based on
HRTEM measurements, by Harris et al. [10-18]. We will show that some empirically
observed correlations that were not simply explained become clear if one performs a series of
molecular simulations using those VPC models. The same can be stated about the methods of
PSD curve calculation, or about the mechanisms of adsorption from liquid phase. We will
demonstrate that the application of a simulation technique and VPCs leads to an explanation
of the mechanism of phenol adsorption from aqueous solutions on activated carbons. In
simulations which agree with the real experiment, introduction of oxygen groups on an
activated carbon surface leads to a decrease in phenol adsorption, but because in the
simulation we use well defined VPCs we can explain the reason of this decrease. Additionally
in this chapter other examples of VPC application will be given and discussed. 


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Virtual Porous Carbon (VPC) Models: Application in the Study of Fundamental Activated Carbon Properties by Molecular Simulations (pp.355-376)