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Author:

Du, Yongbo (Du, Yongbo.) | Wang, Chang'an (Wang, Chang'an.) | Xin, Haihui (Xin, Haihui.) | Che, Defu (Che, Defu.) | Mathews, Jonathan P. (Mathews, Jonathan P..)

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EI Scopus SCIE Download Full text

Abstract:

Here, a large-scale char atomistic structure (41,438 carbon atoms) and simple simulation approaches explored char gasification behavior for H2O and CO2 — comparing their mixture with one gas being passive (non-reactive) and the dual reactive mixture. Reactivity was captured through simplistic atomistic simulations via an automated sequence of gas diffusion, close-contact determination for gas (es) to reactive edge sites, then “reaction” via atom deletion. The higher reactivity of H2O was captured by a reaction probability function. For the reactive mixture (where both gases are reactive), the char consumption rate was 14% higher than with H2O alone, but lower (∼80%) than the sum of the individual gases (where only one gas is reactive), demonstrating competitive behavior. The H2O out competed the CO2 molecules and contributed ∼83% to the char consumption — with the reaction rate being similar to that of H2O independently. The pore size development for individual gases also differed with H2O favoring development in the smaller pore sizes in comparison to CO2. With fewer gas molecules (using 10% to capture a lower pressure), the competitive behavior was muted and became much closer to additive behavior. These simple simulations are consistent with the emerging rationalization of contributing factors to char gasification. © 2018 Elsevier Ltd

Keyword:

Atomistic simulations Atomistic structure Coal chars Competitive behavior Consumption rates Contributing factor Reaction probability Simulation approach

Author Community:

  • [ 1 ] [Du, Yongbo;Wang, Chang'an;Che, Defu]State Key Laboratory of Multiphase Flow in Power Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an; 710049, China
  • [ 2 ] [Du, Yongbo;Wang, Chang'an;Xin, Haihui;Mathews, Jonathan P.]The Leone Department of Energy & Mineral Engineering, the EMS Energy Institute, The Pennsylvania State University, University Park; PA; 16802, United States
  • [ 3 ] [Xin, Haihui]School of Safety Engineering, China University of Mining and Technology, Xuzhou; 221116, China
  • [ 4 ] [Du, Yongbo; Wang, Chang'an; Che, Defu] Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China
  • [ 5 ] [Du, Yongbo; Wang, Chang'an; Xin, Haihui; Mathews, Jonathan P.] Penn State Univ, Leone Dept Energy & Mineral Engn, University Pk, PA 16802 USA
  • [ 6 ] [Du, Yongbo; Wang, Chang'an; Xin, Haihui; Mathews, Jonathan P.] Penn State Univ, EMS Energy Inst, University Pk, PA 16802 USA
  • [ 7 ] [Xin, Haihui] China Univ Min & Technol, Sch Safety Engn, Xuzhou 221116, Jiangsu, Peoples R China
  • [ 8 ] [Du, Yongbo]Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China
  • [ 9 ] [Wang, Chang'an]Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China
  • [ 10 ] [Che, Defu]Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China
  • [ 11 ] [Du, Yongbo]Penn State Univ, Leone Dept Energy & Mineral Engn, University Pk, PA 16802 USA
  • [ 12 ] [Wang, Chang'an]Penn State Univ, Leone Dept Energy & Mineral Engn, University Pk, PA 16802 USA
  • [ 13 ] [Xin, Haihui]Penn State Univ, Leone Dept Energy & Mineral Engn, University Pk, PA 16802 USA
  • [ 14 ] [Mathews, Jonathan P.]Penn State Univ, Leone Dept Energy & Mineral Engn, University Pk, PA 16802 USA
  • [ 15 ] [Du, Yongbo]Penn State Univ, EMS Energy Inst, University Pk, PA 16802 USA
  • [ 16 ] [Wang, Chang'an]Penn State Univ, EMS Energy Inst, University Pk, PA 16802 USA
  • [ 17 ] [Xin, Haihui]Penn State Univ, EMS Energy Inst, University Pk, PA 16802 USA
  • [ 18 ] [Mathews, Jonathan P.]Penn State Univ, EMS Energy Inst, University Pk, PA 16802 USA
  • [ 19 ] [Xin, Haihui]China Univ Min & Technol, Sch Safety Engn, Xuzhou 221116, Jiangsu, Peoples R China

Reprint Author's Address:

  • Xi An Jiao Tong Univ, Sch Energy & Power Engn, State Key Lab Multiphase Flow Power Engn, Xian 710049, Shaanxi, Peoples R China.; Mathews, JP (reprint author), Penn State Univ, Leone Dept Energy & Mineral Engn, University Pk, PA 16802 USA.; Mathews, JP (reprint author), Penn State Univ, EMS Energy Inst, University Pk, PA 16802 USA.

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Source :

Carbon

ISSN: 0008-6223

Year: 2019

Volume: 141

Page: 226-237

8 . 8 2 1

JCR@2019

9 . 5 9 4

JCR@2020

ESI Discipline: CHEMISTRY;

ESI HC Threshold:104

JCR Journal Grade:2

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 13

SCOPUS Cited Count: 18

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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