Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution

被引：30

作者：

Sakti, Aditya Wibawa ^{[1
]}

Nishimura, Yoshifumi ^{[2
]}

Sato, Hiroshi ^{[3
]}

Nakai, Hiromi ^{[1
,2
,4
,5
]}

机构：

[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Shinjuku Ku, Tokyo 1698555, Japan

[2] Waseda Univ, Res Inst Sci & Engn, Shinjuku Ku, Tokyo 1698555, Japan

[3] IHI Corp, Res Lab, Yokohama, Kanagawa 2358501, Japan

[4] Japan Sci & Technol Agcy JST, CREST, Chiyoda Ku, Tokyo 1020075, Japan

[5] Kyoto Univ, ESICB, Kyoto 6158520, Japan

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN | 2017年 / 90卷 / 11期

关键词：

GENERAL FORCE-FIELD; CARBON-DIOXIDE; MONOETHANOLAMINE SOLUTION; BULK WATER; SIMULATIONS; KINETICS; CAPTURE; DIFFUSION; POTENTIALS; MECHANISMS;

D O I：

10.1246/bcsj.20170142

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Divide-and-conquer-type density-functional tight-binding molecular dynamics simulations of the CO2 absorption process in monoethanolamine (MEA) solution have been performed for systems containing thousands of atoms. The formation of carbamate anions has been widely investigated for neutral systems via ab initio molecular dynamics simulations, yet the present study is aimed at identifying the role of hydroxide ions in acid-base equilibrium. The structural and electronic analyses reveal that the hydroxide ion approaches, via Grotthuss-type shuttling, the zwitterionic intermediates and abstracts a proton from the nitrogen atom of MEA. We also estimated the fraction of reacted CO2 and carbamate formed at different initial CO2 concentrations that confirm a high absorbed CO2 concentration decreases the fraction of MEA(C) formed due to the abundance of MEA(Z) in the solution.

引用

页码：1230 / 1235

页数：6

共 32 条

[1] Divide-and-conquer density-functional tight-binding molecular dynamics study on the formation of carbamate ions during CO2 chemical absorption in aqueous amine solution
Department of Chemistry and Biochemistry, School of Advance Science and Engineering, Waseda University, Shinjuku-ku, Tokyo
169-8555, Japan
不详
169-8555, Japan
不详
235-8501, Japan
不详
102-0075, Japan
不详
615-8520, Japan
[J]. Bull. Chem. Soc. Jpn., 11 (1230-1235):
[2] Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution (vol 90, pg 1230, 2017)
Sakti, Aditya Wibawa
Nishimura, Yoshifumi
Sato, Hiroshi
Nakai, Hiromi
[J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2018, 91 (02) : 318 - 318
[3] Erratum: Divide-and-conquer density-functional tight-binding molecular dynamics study on the formation of carbamate ions during CO2chemical absorption in aqueous amine solution (Bulletin of the Chemical Society of Japan (2017) 90 (1230) DOI: 10.1246/bcsj.20170142)
[J]. 1600, Chemical Society of Japan (91):
[4] Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations
Nishimura, Yoshifumi
Nakai, Hiromi
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 41 (19) : 1759 - 1772
[5] Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations
Nakai, Hiromi
Nishimura, Yoshifumi
Kaiho, Takeaki
Kubota, Takahito
Sato, Hiroshi
[J]. CHEMICAL PHYSICS LETTERS, 2016, 647 : 127 - 131
[6] Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery
Chou, Chien-Pin
Sakti, Aditya Wibawa
Nishimura, Yoshifumi
Nakai, Hiromi
[J]. CHEMICAL RECORD, 2019, 19 (04): : 746 - 757
[7] Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation
Nishizawa, Hiroaki
Nishimura, Yoshifumi
Kobayashi, Masato
Irle, Stephan
Nakai, Hiromi
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (21) : 1983 - 1992
[8] Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations
Nishimura, Yoshifumi
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[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 40 (15) : 1538 - 1549
[9] Chemical reaction simulations treated by linear-scaling Divide-and-Conquer Type Density-Functional Based Tight-Binding Molecular Dynamics (DC-DFTB-MD) method
Nakai, Hiromi
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
[10] Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
Nakai, Hiromi
Sakti, Aditya Wibawa
Nishimura, Yoshifumi
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 120 (01): : 217 - 221

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