Thermodynamics of hydronium and hydroxide surface solvation

Hub, Jochen S.; Wolf, Maarten G.; Caleman, Carl; Maaren, Paul J. van; Groenhof, Gerrit; Spoel, David van der

doi:10.1039/c3sc52862f

Cited by 66 publications

(114 citation statements)

References 67 publications

(204 reference statements)

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“…For the simulations in 0.5 M NaOH 13 hydroxide ions (OH -) were added and the OH -model described in Hub et al (2014) and Wolf et al (2014) was adapted to our system and used together with the Na ? model from Yu et al (2010).…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

The structure of galactoglucomannan impacts the degradation under alkaline conditions

et al. 2018

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Galactoglucomannan (GGM) from spruce was studied with respect to the degradation behavior in alkaline solution. Three reference systems including galactomannan from locust bean gum, glucomannan from konjac and the linear water-soluble carboxymethyl cellulose were studied with focus on molecular weight, sugar composition, degradation products, as well as formed oligomers, to identify relative structural changes in GGM. Initially all mannan polysaccharides showed a fast decrease in the molecular weight, which became stable in the later stage. The degradation of the mannan polysaccharides could be described by a function corresponding to the sum of two first order reactions; one slow that was ascribed to peeling, and one fast that was connected with hydrolysis. The galactose side group was stable under conditions used in this study (150 min, 90°C, 0.5 M NaOH). This could suggest that, apart from the covalent connection to C6 in mannose, the galactose substitutions also interact non-covalently with the backbone to stabilize the structure against degradation. Additionally, the combination of different backbone sugars seems to affect the stability of the polysaccharides. For carboxymethyl cellulose the degradation was linear over time which further suggests that the structure and sugar composition play an important role for the alkaline degradation. Molecular dynamics simulations gave details about the conformational behavior of GGM oligomers in water solution, as well as interaction between the oligomers and hydroxide ions.

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Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

The structure of galactoglucomannan impacts the degradation under alkaline conditions

et al. 2018

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“…Abstract: H 3 O + and OH À ,f ormed by the self-ionization of two coordinating water molecules during the crystal growing of ah ost molecule [1,3,5-tris(hydroxymethyl)2,4,6-triethylbenzene (1)],c ould be effectively stabilized by hydrogen-bonding interactions with the preorganized hydroxy groups of three molecules of 1. The binding motifs observed in the complex (1) 3 ·H 3 O + ·HO À show remarkable similarity to those postulated for the hydrated hydronium and hydroxide ion complexes, which play important roles in variousc hemical, biological, and atmospheric processes, but their molecular structures are still not fully understood and remain as ubjecto fi ntensive research.…”

Section: In Memory Of Professor Reiner Sustmannmentioning

confidence: 99%

“…The importantrole of hydrated hydroniumand hydroxide-ion complexes in variousc hemical, biological, and atmospheric processes is the driving force for various experimental and theoretical studies. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] Different types of H 3 O + (H 2 O) n and OH À (H 2 O) n complexes have been postulated (for examples, see Figure 1). In the case of the hydronium ion, [1][2][3][4][5][6][7][8][9][16][17][18] the Eigen-type H 3 20 ,h ave been reported in the literature.…”

Section: In Memory Of Professor Reiner Sustmannmentioning

confidence: 99%

“…In comparison to the hydration structures of the hydronium ion, the hydrated hydroxide ion complexes have been less studied; [1,[11][12][13][14][15] examples of such structures are OH À (H 2 O) 4 , OH À (H 2 O) 5 ,and OH À (H 2 O) 6 ,asshown in Figure 2. In these structures, three, four or five water molecules donate hydrogen bonds to the hydroxide ion, whereas one water molecule acts [1][2][3][4][5][6][7][8][9][16][17][18] Eigen-and Zundel-type structures are shown in a) and c), respectively. 5 [5+ +1] structures.…”

Section: In Memory Of Professor Reiner Sustmannmentioning

confidence: 99%

“…5 [5+ +1] structures. [1] [ as ah ydrogen-bond acceptor( such assemblies can be described as 3 + 1, 4 + 1, and 5 + 1s tructures;see ref. [1]).…”

Section: In Memory Of Professor Reiner Sustmannmentioning

confidence: 99%

See 2 more Smart Citations

Unique Hydrogen‐Bonded Complex of Hydronium and Hydroxide Ions

Stapf

Seichter

Mazik

2015

Chemistry A European J

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H3 O(+) and OH(-) , formed by the self-ionization of two coordinating water molecules during the crystal growing of a host molecule [1,3,5-tris(hydroxymethyl)2,4,6-triethylbenzene (1)], could be effectively stabilized by hydrogen-bonding interactions with the preorganized hydroxy groups of three molecules of 1. The binding motifs observed in the complex (1)3 ⋅H3 O(+) ⋅HO(-) show remarkable similarity to those postulated for the hydrated hydronium and hydroxide ion complexes, which play important roles in various chemical, biological, and atmospheric processes, but their molecular structures are still not fully understood and remain a subject of intensive research.

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Parameterization of classical nonpolarizable force field for hydroxide toward the large‐scale molecular dynamics simulation of cellulose in pre‐cooled alkali/urea aqueous solution

Chen

et al. 2021

J of Applied Polymer Sci

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The empirical force fields (FFs) based on molecular dynamics (MD) simulation studying the dissolution mechanism of cellulose in cold alkali solution suffers the lacking of reliable classical FFs for hydroxide. By a simple adjustment, we transferred one available polarizable force field (FF) of hydroxide into a nonpolarizable one and combined it with GORMOS FF. Simulation based on these parameters provided accurate hydration spheres and solution structure of hydroxide that is comparable to the polarizable one, providing an opportunity for the large‐scale MD simulation of the long cellulose chain in alkali/urea system for the study of dissolution and regeneration as well as mercerization process.

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Thermodynamics of hydronium and hydroxide surface solvation

Cited by 66 publications

References 67 publications

The structure of galactoglucomannan impacts the degradation under alkaline conditions

The structure of galactoglucomannan impacts the degradation under alkaline conditions

Unique Hydrogen‐Bonded Complex of Hydronium and Hydroxide Ions

Parameterization of classical nonpolarizable force field for hydroxide toward the large‐scale molecular dynamics simulation of cellulose in pre‐cooled alkali/urea aqueous solution

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