TY - JOUR
T1 - Computational methodology for determining textural properties of simulated porous carbons
AU - Phadungbut, Poomiwat
AU - Herrera Diaz, Luis
AU - Do, Duong
AU - Tangsathitkulchai, Chaiyot
AU - Nicholson, D.
AU - Junpirom, Supunnee
PY - 2017/10/1
Y1 - 2017/10/1
N2 - We have refined and improved the computational efficiency of the TriPOD technique, used to determine the accessible characteristics of porous solids with a known configuration of solid atoms. Instead of placing a probe molecule randomly, as described in the original version of the TriPOD method (Herrera et al., 2011), we implemented a scheme for dividing the porous solid into 3D-grids and computing the solid-fluid potential energies at these grid points. We illustrate the potential of this technique in determining the total pore volume, the surface area and the pore size distribution of various molecular models of porous carbons, ranging from simple pore models to a more complex simulated porous carbon model; the latter is constructed from a canonical Monte Carlo simulation of carbon microcrystallites of various sizes.
AB - We have refined and improved the computational efficiency of the TriPOD technique, used to determine the accessible characteristics of porous solids with a known configuration of solid atoms. Instead of placing a probe molecule randomly, as described in the original version of the TriPOD method (Herrera et al., 2011), we implemented a scheme for dividing the porous solid into 3D-grids and computing the solid-fluid potential energies at these grid points. We illustrate the potential of this technique in determining the total pore volume, the surface area and the pore size distribution of various molecular models of porous carbons, ranging from simple pore models to a more complex simulated porous carbon model; the latter is constructed from a canonical Monte Carlo simulation of carbon microcrystallites of various sizes.
KW - Accessible volume
KW - Adsorption
KW - Carbon
KW - Characterization
KW - Pore size distribution
UR - http://www.scopus.com/inward/record.url?scp=85019142001&partnerID=8YFLogxK
U2 - 10.1016/j.jcis.2017.05.004
DO - 10.1016/j.jcis.2017.05.004
M3 - Article
C2 - 28500937
AN - SCOPUS:85019142001
SN - 1095-7103
VL - 503
SP - 28
EP - 38
JO - Journal of Colloid and Interface Science
JF - Journal of Colloid and Interface Science
ER -