Implementation of new mixture rules has a substantial impact on combustion predictions for H2 and NH3
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作者:
Singal, Patrick J.
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Columbia Univ, Dept Mech Engn, New York, NY 10027 USAColumbia Univ, Dept Mech Engn, New York, NY 10027 USA
Singal, Patrick J.
[1
]
Lee, Joe
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h-index: 0
机构:
Columbia Univ, Dept Mech Engn, New York, NY 10027 USAColumbia Univ, Dept Mech Engn, New York, NY 10027 USA
Lee, Joe
[1
]
Lei, Lei
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Columbia Univ, Dept Mech Engn, New York, NY 10027 USAColumbia Univ, Dept Mech Engn, New York, NY 10027 USA
Lei, Lei
[1
]
Speth, Raymond L.
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MIT, Dept Aeronaut & Astronaut, Cambridge, MA 02139 USA
MIT, Joint Program Sci & Policy Global Change, Cambridge, MA 02139 USAColumbia Univ, Dept Mech Engn, New York, NY 10027 USA
Speth, Raymond L.
[2
,3
]
Burke, Michael P.
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h-index: 0
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Columbia Univ, Dept Mech Engn, New York, NY 10027 USA
Columbia Univ, Dept Chem Engn, New York, NY 10027 USA
Columbia Univ, Data Sci Inst, New York, NY 10027 USAColumbia Univ, Dept Mech Engn, New York, NY 10027 USA
Burke, Michael P.
[1
,4
,5
]
机构:
[1] Columbia Univ, Dept Mech Engn, New York, NY 10027 USA
[2] MIT, Dept Aeronaut & Astronaut, Cambridge, MA 02139 USA
[3] MIT, Joint Program Sci & Policy Global Change, Cambridge, MA 02139 USA
[4] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA
[5] Columbia Univ, Data Sci Inst, New York, NY 10027 USA
Complex-forming reactions comprise a substantial fraction of all important combustion reactions and are central to combustion behavior. Despite being often called "pressure-dependent'' reactions, their rate constants depend on not only the pressure but also the composition. While modern combustion codes allow arbitrarily high accuracy in treating pressure dependence, recent work has consistently demonstrated dramatic failures of essentially all available treatments of mixture dependence. In situations where mixture dependence is treated at all, it is inevitably treated through specification of pressure-dependent rate constants fora set of pure bath gases, which are then combined to estimate the rate constant in a mixture via a "mixture rule."While there had been a generally unquestioning confidence in these mixture rules, they had, in reality, been scarcely tested until the last decade, when comparisons against master equation calculations revealed order-of-magnitude errors for important pressure-dependent reactions. New mixture rules, based on the reduced pressure, have recently been proposed and shown to reproduce master equation calculations for broad classes of complex-forming reactions very accurately. Here, we present an implementation of one such new mixture rule ("LMR-R") in Cantera and then use it to enable simulations that use new high-accuracy ab initio data for individual bath gases (for the first time, since codes previously could not accommodate the complex bath gas dependence). Demonstrations focus on combustion of H2 and NH3, where (1) high-accuracy ab initio data are available and (2) the impact is expected to be large due to the high fractions of efficient colliders (e.g., H2O and NH3) in the burned and unburned gases. Indeed, we find the impact of this treatment to be substantial and may explain previous modeling difficulties for these important carbon-free fuels, particularly for NH3, whose extraordinarily high third-body efficiency (similar to 20) is often omitted from kinetic models.
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Wang, Zhe
Ji, Changwei
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机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Ji, Changwei
Zhang, Tianyue
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机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Zhang, Tianyue
Wang, Shuofeng
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Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Wang, Shuofeng
Yang, Haowen
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机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Yang, Haowen
Zhai, Yifan
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h-index: 0
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Zhai, Yifan
Yang, Jinxin
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机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
机构:
Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
Shi, Guodong
Li, Pengfei
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Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
Li, Pengfei
Liu, Zhaohui
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机构:
Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
Liu, Zhaohui
Dally, Bassam
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h-index: 0
机构:
King Abdullah Univ Sci & Technol KAUST, Clean Combust Res Ctr CCRC, Thuwal 239556900, Saudi ArabiaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Han, Xinlu
Wang, Zhihua
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机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Wang, Zhihua
Costa, Mario
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机构:
Univ Lisbon, Inst Super Tecn, Mech Engn Dept, IDMEC, Lisbon, PortugalZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Costa, Mario
Sun, Zhiwei
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机构:
Univ Adelaide, Sch Mech Engn, Adelaide, SA 5005, Australia
Univ Adelaide, Ctr Energy Technol, Adelaide, SA 5005, AustraliaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Sun, Zhiwei
He, Yong
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机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
He, Yong
Cen, Kefa
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机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Wang, Zhe
Ji, Changwei
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机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Ji, Changwei
Zhang, Tianyue
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Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Zhang, Tianyue
Wang, Shuofeng
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h-index: 0
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Wang, Shuofeng
Yang, Haowen
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h-index: 0
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Yang, Haowen
Zhai, Yifan
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h-index: 0
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Zhai, Yifan
Yang, Jinxin
论文数: 0引用数: 0
h-index: 0
机构:
Beijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
Beijing Univ Technol, Key Lab Reg Air Pollut Control, Beijing 100124, Peoples R ChinaBeijing Univ Technol, Coll Mech & Energy Engn, Beijing Lab New Energy Vehicles, Beijing 100124, Peoples R China
机构:
Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
Shi, Guodong
Li, Pengfei
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
Li, Pengfei
Liu, Zhaohui
论文数: 0引用数: 0
h-index: 0
机构:
Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R ChinaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
Liu, Zhaohui
Dally, Bassam
论文数: 0引用数: 0
h-index: 0
机构:
King Abdullah Univ Sci & Technol KAUST, Clean Combust Res Ctr CCRC, Thuwal 239556900, Saudi ArabiaHuazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Han, Xinlu
Wang, Zhihua
论文数: 0引用数: 0
h-index: 0
机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Wang, Zhihua
Costa, Mario
论文数: 0引用数: 0
h-index: 0
机构:
Univ Lisbon, Inst Super Tecn, Mech Engn Dept, IDMEC, Lisbon, PortugalZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Costa, Mario
Sun, Zhiwei
论文数: 0引用数: 0
h-index: 0
机构:
Univ Adelaide, Sch Mech Engn, Adelaide, SA 5005, Australia
Univ Adelaide, Ctr Energy Technol, Adelaide, SA 5005, AustraliaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
Sun, Zhiwei
He, Yong
论文数: 0引用数: 0
h-index: 0
机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China
He, Yong
Cen, Kefa
论文数: 0引用数: 0
h-index: 0
机构:
Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R ChinaZhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China