Structure and dynamics of concentrated hydrochloric acid solutions. A first principles molecular dynamics study

Sillanpää, Atte; Laasonen, Kari

doi:10.1039/b307279g

Cited by 28 publications

(51 citation statements)

References 62 publications

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“…Our studies [1,3] also suggested the existence of the bichloride species [ClH···Cl] À in HCl concentrations above 22 % wt. The experimental proof for these in the aqueous phase is still uncertain.…”

Section: Introductionmentioning

confidence: 67%

“…One bichloride moiety survived the cooling process, and is similar to those reported in liquid earlier. [1] The general structure, however, is less structured (the radial distribution function (RDF) is given in the Supporting Information), which is consistent with ongoing relaxation.…”

Section: Trihydratementioning

confidence: 75%

“…At present there is considerable agreement that the idealised or limiting major species in water are the so-called "Eigen" ion H 3 O + (or H 3 O + (H 2 O) 3 ) or the "Zundel" ion, H 5 O 2 + , whereas at a given moment the proton belongs to a complex sharing features of both of these idealised forms. [1][2][3][4][5][6][7][8] Due to this mixing it has been difficult to rigorously describe these limiting species in water using molecular dynamics. The mono-and trihydrate systems have previously been studied by von Rosenvinge et al [9] Herein, we also describe the dihydrate, which includes a stable Zundel ion in condensed phase.…”

Section: Introductionmentioning

confidence: 99%

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Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Sillanpää

Laasonen

2005

ChemPhysChem

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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, D5O2+, 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]- ions 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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Section: Introductionmentioning

confidence: 67%

Section: Trihydratementioning

confidence: 75%

Section: Introductionmentioning

confidence: 99%

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Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Sillanpää

Laasonen

2005

ChemPhysChem

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“…Extensive computational studies of systems containing intermolecular hydrogen bonds are crucial for understanding the internal structure of liquids24–26 and solids 27–29. Most of the mentioned studies are performed on the basis of the Car–Parrinello molecular dynamics approach,30 which combines statistical sampling of real‐time evolution of the system with the true ab initio potential‐energy surface (PES).…”

Section: Introductionmentioning

confidence: 99%

Efficient Fractionation of Spruce by SO₂‐Ethanol‐Water Treatment: Closed Mass Balances for Carbohydrates and Sulfur

Iakovlev

Heiningen

2012

ChemSusChem

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SO(2)-ethanol-water (SEW) lignocellulosic fractionation has the potential to overcome the present techno-economic barriers that hinder the commercial implementation of renewable transportation fuel production. In this study, SEW fractionation of spruce wood chips is examined for its ability to separate the main wood components, hemicelluloses, lignin, and cellulose, and the potential to recover SO(2) and ethanol from the spent fractionation liquid. Therefore, overall sulfur and carbohydrate mass balances are established. 95-97 % of the charged SO(2) remains in the liquid and can be fully recovered by distillation. During fractionation, hemicelluloses and lignin are effectively dissolved, whereas cellulose is preserved in the solid (fibre) phase. Hemicelluloses are hydrolysed, producing up to 50 % monomeric sugars, whereas dehydration and oxidation of carbohydrates are insignificant. The latter is proven by the closed carbohydrate material balances as well as by the near absence of corresponding by-products (furfural, hydroxymethylfurfural (HMF) and aldonic acids). In addition, acid methanolysis/GC and acid hydrolysis/high performance anion exchange chromatography (HPAEC) methods for the carbohydrate determination are compared.

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“…Extensive computational studies of systems containing intermolecular hydrogen bonds are crucial for understanding the internal structure of liquids [24][25][26] and solids. [27][28][29] Most of the mentioned studies are performed on the basis of the Car-Parrinello molecular dynamics approach, [30] which combines statistical sampling of real-time evolution of the system with the true ab initio potential-energy surface (PES). Such theoretical investigations are relatively rare for boron-containing compounds, taking into account the growing interest in their biological or industrially relevant properties.…”

Section: Introductionmentioning

confidence: 99%

A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first‐principle molecular dynamics

Jezierska¹,

Panek²,

Żukowska³

et al. 2009

J of Physical Organic Chem

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Physicochemical properties of 1,3‐dihydro‐1‐hydroxy‐3‐morpholin‐4‐yl‐2,1‐benzoxaborole (IIa) and 1,3‐dihydro‐1‐ hydroxy‐2,1‐benzoxaborole (IIb) were investigated using a combination of spectroscopic and computational approaches. The compound IIa belongs to the group represented by the prototypical benzoxaborole IIb, which exhibits receptor activity toward sugars in aqueous solution. Additionally, the IIb can serve as a pattern structure for physicochemical description of benzoxaborole derivatives. The infrared and Raman spectroscopy measurements were performed in solvents and in the solid state. Furthermore, experimental findings served as a reference data source for further computational investigations. DFT calculations in vacuo were used to estimate the binding energy of the dimeric forms, indicating the strength of the intermolecular hydrogen bonds. AIM and ELF theories were applied to give an insight into the electronic structure of the studied compounds. The last part of this study contains Car–Parrinello molecular dynamics investigations in the solid state. Computational results indicated that the key intermolecular feature, the pair of hydrogen bonds, is rather harmonic and the extent of the anharmonicity is temperature dependent as shown by the OH stretching envelope calculations performed for IIa. Inclusion of the quantum effects in the proton motion does not significantly change the qualitative description of the intermolecular H‐bond dynamics of the investigated compound. Copyright © 2010 John Wiley & Sons, Ltd.

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Structure and dynamics of concentrated hydrochloric acid solutions. A first principles molecular dynamics study

Cited by 28 publications

References 62 publications

Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Efficient Fractionation of Spruce by SO₂‐Ethanol‐Water Treatment: Closed Mass Balances for Carbohydrates and Sulfur

A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first‐principle molecular dynamics

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Structure and dynamics of concentrated hydrochloric acid solutions. A first principles molecular dynamics study

Cited by 28 publications

References 62 publications

Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Car–Parrinello Molecular Dynamics Study of DCl Hydrate Crystals

Efficient Fractionation of Spruce by SO2‐Ethanol‐Water Treatment: Closed Mass Balances for Carbohydrates and Sulfur

A combined experimental and theoretical study of benzoxaborole derivatives by Raman and IR spectroscopy, static DFT, and first‐principle molecular dynamics

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Product

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About

Efficient Fractionation of Spruce by SO₂‐Ethanol‐Water Treatment: Closed Mass Balances for Carbohydrates and Sulfur