TY - JOUR
T1 - Computational screening carbon-based adsorbents for CH4 delivery capacity
AU - Wang, Shanshan
AU - Wang, Haiming
AU - Su, Zhibin
AU - Huang, Liangliang
AU - Guo, Xiaojing
AU - Dai, Zhongyang
AU - Zhu, Yudan
AU - Zhuang, Wei
AU - Lu, Linghong
AU - Lu, Xiaohua
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/8/15
Y1 - 2019/8/15
N2 - To put adsorbed natural gas for applicable vehicle fuel use, one has to achieve adequate delivery capacities of CH4 (the main component of natural gas) in porous adsorbent materials. A computational screen has been performed to investigate factors that influence the deliverable capacity of CH4 in carbon-based porous adsorbents, including unique textural properties (volumetric specific surface area, porosity, pore size distribution, surface chemical properties) and adsorption operation condition (temperature and pressure) using Monte Carlo simulations. By a systematic study of 580 models with unique textural properties at different adsorption operation conditions, general trends of improving CH4 deliverable capacity have been identified. Also, structural property thresholds were obtained assuming the target of U.S. department of energy's Advanced Research Projects Agency. The suggested method and results obtained from this work can facilitate a fast screening and guide the development of new synthesis routes for carbonaceous materials targeted at effective deliveries of natural gas for vehicle fuel.
AB - To put adsorbed natural gas for applicable vehicle fuel use, one has to achieve adequate delivery capacities of CH4 (the main component of natural gas) in porous adsorbent materials. A computational screen has been performed to investigate factors that influence the deliverable capacity of CH4 in carbon-based porous adsorbents, including unique textural properties (volumetric specific surface area, porosity, pore size distribution, surface chemical properties) and adsorption operation condition (temperature and pressure) using Monte Carlo simulations. By a systematic study of 580 models with unique textural properties at different adsorption operation conditions, general trends of improving CH4 deliverable capacity have been identified. Also, structural property thresholds were obtained assuming the target of U.S. department of energy's Advanced Research Projects Agency. The suggested method and results obtained from this work can facilitate a fast screening and guide the development of new synthesis routes for carbonaceous materials targeted at effective deliveries of natural gas for vehicle fuel.
KW - Adsorbed natural gas
KW - Carbon-based adsorbents
KW - Molecular simulation
KW - Vehicle fuel
UR - http://www.scopus.com/inward/record.url?scp=85065593995&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2019.05.007
DO - 10.1016/j.fluid.2019.05.007
M3 - 文章
AN - SCOPUS:85065593995
SN - 0378-3812
VL - 494
SP - 184
EP - 191
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -