Car-Parrinello molecular dynamics study of DCl hydrate crystals

Atte Sillanpää; Kari Laasonen

doi:10.1002/cphc.200400588

Car-Parrinello molecular dynamics study of DCl hydrate crystals

Atte Sillanpää^*, Kari Laasonen

^*Corresponding author for this work

Not published at Aalto University

University of Oulu

Research output: Contribution to journal › Article › Scientific › peer-review

12 Citations (Scopus)

Abstract

Three DCl hydrates have been studied using Car-Parrinello (CP) molecular dynamics. The structural results at low temperatures (T <350 K) agree with experiment and previously published CP results. The monohydrate has been shown to be built from D₃O⁺ and Cl^- ions. The dihydrate is built exclusively from D₅O₂ ⁺ and Cl^- ions. The trihydrate consists of D₂O, D ₅O₂ ⁺, and Cl^- ions. Thus, the DCl hydrates are excellent systems for studying ideal D³O⁺ and D₅O₂ ⁺ ions. The data from these ideal structures can be compared to high-concentration acid-liquid simulations. [ClD⋯Cl]^- tons were detected at amorphous and fluid conditions after melting the di- and trihydrate crystals. The experimentally observed spectral continuum can be explained by combining the Eigen and Zundel spectra, and interpolating between the shared deuterium frequencies of the latter and the stretching band of the former.

Original language	English
Pages (from-to)	1879-1883
Number of pages	5
Journal	ChemPhysChem
Volume	6
Issue number	9
DOIs	https://doi.org/10.1002/cphc.200400588
Publication status	Published - 12 Sept 2005
MoE publication type	A1 Journal article-refereed

Keywords

Density functional calculations
Eigen ions
Hydrates
Molecular dynamics
Zundel ions

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10.1002/cphc.200400588

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abstract = "Three DCl hydrates have been studied using Car-Parrinello (CP) molecular dynamics. The structural results at low temperatures (T <350 K) agree with experiment and previously published CP results. The monohydrate has been shown to be built from D3O+ and Cl- ions. The dihydrate is built exclusively from D5O2 + and Cl- ions. The trihydrate consists of D2O, D 5O2 +, and Cl- ions. Thus, the DCl hydrates are excellent systems for studying ideal D3O+ and D5O2 + ions. The data from these ideal structures can be compared to high-concentration acid-liquid simulations. [ClD⋯Cl]- tons were detected at amorphous and fluid conditions after melting the di- and trihydrate crystals. The experimentally observed spectral continuum can be explained by combining the Eigen and Zundel spectra, and interpolating between the shared deuterium frequencies of the latter and the stretching band of the former.",

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AU - Laasonen, Kari

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N2 - Three DCl hydrates have been studied using Car-Parrinello (CP) molecular dynamics. The structural results at low temperatures (T <350 K) agree with experiment and previously published CP results. The monohydrate has been shown to be built from D3O+ and Cl- ions. The dihydrate is built exclusively from D5O2 + and Cl- ions. The trihydrate consists of D2O, D 5O2 +, and Cl- ions. Thus, the DCl hydrates are excellent systems for studying ideal D3O+ and D5O2 + ions. The data from these ideal structures can be compared to high-concentration acid-liquid simulations. [ClD⋯Cl]- tons were detected at amorphous and fluid conditions after melting the di- and trihydrate crystals. The experimentally observed spectral continuum can be explained by combining the Eigen and Zundel spectra, and interpolating between the shared deuterium frequencies of the latter and the stretching band of the former.

AB - Three DCl hydrates have been studied using Car-Parrinello (CP) molecular dynamics. The structural results at low temperatures (T <350 K) agree with experiment and previously published CP results. The monohydrate has been shown to be built from D3O+ and Cl- ions. The dihydrate is built exclusively from D5O2 + and Cl- ions. The trihydrate consists of D2O, D 5O2 +, and Cl- ions. Thus, the DCl hydrates are excellent systems for studying ideal D3O+ and D5O2 + ions. The data from these ideal structures can be compared to high-concentration acid-liquid simulations. [ClD⋯Cl]- tons were detected at amorphous and fluid conditions after melting the di- and trihydrate crystals. The experimentally observed spectral continuum can be explained by combining the Eigen and Zundel spectra, and interpolating between the shared deuterium frequencies of the latter and the stretching band of the former.

KW - Density functional calculations

KW - Eigen ions

KW - Hydrates

KW - Molecular dynamics

KW - Zundel ions

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Car-Parrinello molecular dynamics study of DCl hydrate crystals

Abstract

Keywords

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