Abstract
Proton transfer in water-based environments occurs because of hydrogen-bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum-mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state-of-the-art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine-based chemical absorption. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics.
| Original language | English |
|---|---|
| Article number | e1419 |
| Journal | Wiley Interdisciplinary Reviews: Computational Molecular Science |
| DOIs | |
| Publication status | Published - 2019 Jan 1 |
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Keywords
- density functional tight binding method
- divide and conquer method
- hydrogen bond
- proton transfer
- quantum-mechanical molecular dynamics
ASJC Scopus subject areas
- Biochemistry
- Computer Science Applications
- Physical and Theoretical Chemistry
- Computational Mathematics
- Materials Chemistry
Cite this
Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based environments. / Sakti, Aditya W.; Nishimura, Yoshifumi; Nakai, Hiromi.
In: Wiley Interdisciplinary Reviews: Computational Molecular Science, 01.01.2019.Research output: Contribution to journal › Review article
}
TY - JOUR
T1 - Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based environments
AU - Sakti, Aditya W.
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
PY - 2019/1/1
Y1 - 2019/1/1
N2 - Proton transfer in water-based environments occurs because of hydrogen-bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum-mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state-of-the-art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine-based chemical absorption. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics.
AB - Proton transfer in water-based environments occurs because of hydrogen-bond interaction. There are many interesting physicochemical phenomena in this field, causing fast structural diffusion of hydronium and hydroxide ions. During the last few decades, to support experimental observations and measurements, quantum-mechanical molecular dynamics (QMMD) simulations with reasonable accuracy and efficiency have significantly unraveled structural, energetic, and dynamical properties of excess proton in aqueous environments. This review summarizes the state-of-the-art QMMD studies of proton transfer processes in aqueous solutions and complex systems including bulk liquid water, ice phases, and confined water in nanochannel/nanoporous materials as well as reports on CO2 scrubbing by amine-based chemical absorption. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics.
KW - density functional tight binding method
KW - divide and conquer method
KW - hydrogen bond
KW - proton transfer
KW - quantum-mechanical molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=85066484866&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85066484866&partnerID=8YFLogxK
U2 - 10.1002/wcms.1419
DO - 10.1002/wcms.1419
M3 - Review article
JO - Wiley Interdisciplinary Reviews: Computational Molecular Science
JF - Wiley Interdisciplinary Reviews: Computational Molecular Science
SN - 1759-0876
M1 - e1419
ER -