Chemical kinetics and mechanistic insights into the C 2 H 5 OH + C ( 3 P) reaction

被引：5

作者：

Nguyen, Trong-Nghia ^{[1
]}

Nguyen, Tho Huu ^{[2
]}

Nguyen, Trung Duc ^{[1
]}

Pham, Tien Van ^{[1
]}

Pham, Hoan Tho ^{[3
,4
]}

Nguyen, Hue Minh Thi ^{[4
,5
,6
]}

机构：

[1] Hanoi Univ Sci & Technol, Dept Chem Engn, Hanoi, Vietnam

[2] Saigon Univ, Fac Nat Sci Educ, Ho Chi Minh City, Vietnam

[3] Hanoi Natl Univ Educ, Fac Informat Technol, Hanoi, Vietnam

[4] Hanoi Natl Univ Educ, Ctr Computat Sci, Hanoi, Vietnam

[5] Hanoi Natl Univ Educ, Fac Chem, Hanoi, Vietnam

[6] Hanoi Natl Univ Educ, Inst Nat Sci, Hanoi, Vietnam

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 849卷

关键词：

C(3P); CCSD(T); CBS; RRKM; SPARK-IGNITION ENGINE; RATE CONSTANTS; ATOMIC CARBON; ETHANOL; ALCOHOLS; METHANOL; TEMPERATURES; COMPRESSION; PERFORMANCE; COMBUSTION;

D O I：

10.1016/j.cplett.2024.141426

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The potential energy surface of the C 2 H 5 OH + C( 3 P) reaction has been investigated at the CCSD(T)/CBS//M062X/cc-pVQZ level of theory. The kinetics calculations show that CH 3 CHCH + OH is the major product under all the studied conditions. At 760 Torr, the predicted total rate constant can be represented by the expressions k (T) = 1.31 x 10 40 T 8.69 exp(-2264.4 K/T) (T = 300 - 600 K); k (T) = 2.11 x 10 25 T 3.94 exp(-5105.8 K/T) (T = 600 - 2500 K) in units of cm 3 molecule - 1 s - 1 .

引用

页数：9

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