Graphene oxide in water: a systematic computational experimental study

Ludwig, Valdemir; Mendonça, João Paulo Almeida de; Lima, Alessandro Henrique de; Ludwig, Zélia Maria Da Costa; Junqueira, Geórgia M. A.; Quirino, Welber G.; Sato, F.

doi:10.1007/s41127-019-00028-7

Cited by 6 publications

(4 citation statements)

References 32 publications

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“…The solute−solvent model and the iterative process to obtain dipole moments were carried out following the above-mentioned protocol. To be more specific, the procedure involves the following steps: The ASEC approach has been previously employed by one of us to report molecular reactivity [23], aromatic quantities [44], and spectroscopic properties [45]. Quantum calculations were performed with the Molpro computational package [46].…”

Section: Simulationsmentioning

confidence: 99%

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study

Junqueira

Ballester

Nascimento

2023

Preprint

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Understanding the atmospheric sulfur cycle is fundamental in developing actions to mitigate its effects on acid rain formation. Solvation of HOSO and HSO2 species has been indicated as a possible pathway in sulfur acid formation. To observe differences in the behavior of these isomers in the water medium, electrical and reactivity properties - electronic chemical potential (μ), chemical hardness (η), and electrophilicity (ϵ)- have been obtained. Once the respective first solvation shells (15H2O for HSO2 and 23 H2O for HOSO) are considered, an increase of 25% in the dipole moment of HSO2 was observed, while the dipole moment of HOSO decreases in 11%. Both solvated isomers become softer (η decreases) compared to gas phase. Methods: HOSO and HSO2 radicals in the presence of water are investigated through a sequential Monte Carlo/ Quantum Mechanics methodology. There, the intermolecular interactions are described by the Lennard-Jones plus the Coulomb potentials. For this, the DICE program was employed. The quantum calculations were performed at CASPT2/aug−cc− pV(T+d)Z level of theory through MOLPRO computational package.

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Section: Simulationsmentioning

confidence: 99%

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study

Junqueira

Ballester

Nascimento

2023

Preprint

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show abstract

Section: Simulationsmentioning

confidence: 99%

“…The polarization of the solvated systems was achieved through successive steps of simulations and the iterative procedure was performed until convergence of the dipole moment of the solute. Normally, no more than five iteration steps are necessary to attain convergence [45]. The solvent molecules (water) were represented by point charges and an average solvent field was generated over the selected structures.…”

Section: Polarization Iterative Processesmentioning

confidence: 99%

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study

2023

View full text Add to dashboard Cite

Understanding the atmospheric sulfur cycle is fundamental in developing actions to mitigate its effects on acid rain formation. Solvation of HOSO and HSO2 species has been indicated as a possible pathway in sulfur acid formation. To observe differences in the behavior of these isomers in the water medium, electrical and reactivity properties -electronic chemical potential (µ), chemical hardness (η), and electrophilicity (ϵ)-have been obtained. Once the respective first solvation shells (15H2O for HSO2 and 23 H2O for HOSO) are considered, an increase of 25% in the dipole moment of HSO2 was observed, while the dipole moment of HOSO decreases in 11%. Both solvated isomers become softer (η decreases) compared to gas phase. Methods: HOSO and HSO2 radicals in the presence of water are investigated through a sequential Monte Carlo/Quantum Mechanics methodology. There, the intermolecular Reactivity properties of the HOSO and HSO 2 isomers in liquid medium interactions are described by the Lennard-Jones plus the Coulomb potentials. For this, the DICE program was employed. The quantum calculations were performed at CASPT2/aug − cc − pV(T+d)Z level of theory through MOLPRO computational package.

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“…The simplicity of the SPC,... functions is also attractive from a computational standpoint." Some recent atomistic simulations on aqueous environment also used SPC water model in their study [8,9]. S-3 The objective of considering pinhole defects is to get an insight into the effect of the presence of these defects on the performance of the layered GO membranes.…”

Section: Choice Of Force Fieldmentioning

confidence: 99%

Dehydration of acetic acid using layered graphene oxide (GO) membrane through forward osmosis (FO) process: a molecular dynamics study

Gogoi

Reddy

Senthilmurugan

et al. 2020

Molecular Simulation

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Graphene oxide in water: a systematic computational experimental study

Cited by 6 publications

References 32 publications

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: A sequential Monte-Carlo/Quantum-Mechanics Study

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study

Dehydration of acetic acid using layered graphene oxide (GO) membrane through forward osmosis (FO) process: a molecular dynamics study

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