TY - JOUR
T1 - A Construction Strategy of Molecular Model Based on Coupling Stack and Pore Size Distribution for High-Sodium Coal Char
AU - Wang, Chang'an
AU - Watson, Justin K.
AU - Louw, Enette
AU - Che, Defu
AU - Mathews, Jonathan P.
PY - 2017/9/10
Y1 - 2017/9/10
N2 - Aiming at the modelling for the molecular representation of high-sodium coal char to characterize the complex physico-chemical properties, an image-guided construction strategy of molecular model based on coupling stack and pore size distributions for high-sodium coal char (about 40 000 atoms) was proposed using HRTEM micrographs. Simplified modelling programs Fringe3D and Vol3D based on Perl language were developed. A macromolecular model of coal char with pore size distribution and various sodium compositions was constructed. The approach proposed in the present study is highly automatic and controllable, and easy to couple complex structures. Various sodium distributions were considered in the modelling of coal char. The constructed macromolecular 3D coal char model and molecular dynamics simulation are beneficial for further elucidating the migration behavior and microscopic reaction mechanisms of sodium.
AB - Aiming at the modelling for the molecular representation of high-sodium coal char to characterize the complex physico-chemical properties, an image-guided construction strategy of molecular model based on coupling stack and pore size distributions for high-sodium coal char (about 40 000 atoms) was proposed using HRTEM micrographs. Simplified modelling programs Fringe3D and Vol3D based on Perl language were developed. A macromolecular model of coal char with pore size distribution and various sodium compositions was constructed. The approach proposed in the present study is highly automatic and controllable, and easy to couple complex structures. Various sodium distributions were considered in the modelling of coal char. The constructed macromolecular 3D coal char model and molecular dynamics simulation are beneficial for further elucidating the migration behavior and microscopic reaction mechanisms of sodium.
UR - http://www.scopus.com/inward/record.url?scp=85031120649&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85031120649&partnerID=8YFLogxK
U2 - 10.7652/xjtuxb201709001
DO - 10.7652/xjtuxb201709001
M3 - Article
AN - SCOPUS:85031120649
SN - 0253-987X
VL - 51
SP - 1
EP - 10
JO - Hsi-An Chiao Tung Ta Hsueh/Journal of Xi'an Jiaotong University
JF - Hsi-An Chiao Tung Ta Hsueh/Journal of Xi'an Jiaotong University
IS - 9
ER -