A molecular dynamics study of the nonlinear spectra and structure of charged (101) quartz/water interfaces

Smirnov, Konstantin S.

doi:10.1039/d2cp03157d

Cited by 4 publications

(3 citation statements)

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The total SFG intensity of the interfacial water is approximately proportional to false| normalΦ 0 false| 2 . Therefore, SFG-VS has been proven to be a sensitive probe for determining the molecular structure and dynamics at different surfaces and interfaces and the surface potential of EDLs. − ,,,− …”

Section: Materials and Methodsmentioning

confidence: 99%

“…The signals from the interfacial water at a charged surface usually involve two contributions (eq 2): one from the intrinsic second-order nonlinear susceptibility ( Res (2) ) and the other from the (3) contribution that originates from symmetry breaking due to the presence of the surface potential (Φ 0 ). 26,27 + + +…”

Section: Principle For the Determination Of Interfacial Watermentioning

confidence: 99%

See 1 more Smart Citation

Determination of the Thickness of Interfacial Water by Time-Resolved Sum-Frequency Generation Vibrational Spectroscopy

Tan,

Wang,

Zhang

et al. 2023

Langmuir

View full text Add to dashboard Cite

Section: Materials and Methodsmentioning

confidence: 99%

Section: Principle For the Determination Of Interfacial Watermentioning

confidence: 99%

Determination of the Thickness of Interfacial Water by Time-Resolved Sum-Frequency Generation Vibrational Spectroscopy

Tan,

Wang,

Zhang

et al. 2023

Langmuir

View full text Add to dashboard Cite

“…The water structure may differ at the bonded interfacial layer, diffuse layer, and bulk region. The relationship between the signal of sum frequency vibrational spectroscopy and the interfacial structure has been investigated through ab initio and classical molecular dynamics simulations. − Ab initio calculations reveal a network of hydrogen bonding at the surfaces of quartz and silica. − Cimas et al demonstrate that a neutral silanol can induce H-up and H-down orientations by serving as a hydrogen-bond acceptor and donor, respectively . Molecular simulations are also employed to investigate the wettability and water film structure at the nanoscale. ,,,− Tsuji et al investigate the wettability of the quartz, water, and CO 2 system at different pressures by molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

Water Film Structure and Wettability of Different Quartz Surfaces: Hydrogen Bonding Across Various Cutting Planes

Kobayashi,

Firoozabadi

2024

Langmuir

View full text Add to dashboard Cite

Quartz is ubiquitous in subsurface formations. The crystal faces have different atomic arrangements. Knowledge of the molecular structures on the surface of quartz is key in many processes. Molecular dynamics simulations are conducted to investigate the atomic arrangement effect on the water film structure, ion adsorption, and wettability at three different α-quartz surfaces. The interfacial structures depend on the quartz surface. Intrasurface hydrogen bonding between surface silanols differs in the α-quartz surface. At the (0001) surface, the OH density is 9.58 nm −2 , consisting of Q 2 units with two hydroxyl groups per silicone atom. At the (101̅ 0)-β surface, the OH density is 7.54 nm −2 , consisting of Q 3 units with one hydroxyl group per silicone atom; there is significant intrasurface hydrogen bonding. At the (101̅ 0)-α surface, the OH density is 7.54 nm −2 , consisting of Q 2 units; however, there is little intrasurface hydrogen bonding. The intrasurface hydrogen bonding results in the exposure of hydrogen-bond acceptors to the aqueous phase, causing water molecules to have an H-up (hydrogen toward surface) orientation. This orientation can be found at the (0001) and (101̅ 0)-β surfaces; it is related to the degree of ordering at the surface. The ordering at the (0001) and (101̅ 0)-β surfaces is higher than that at the (101̅ 0)-α surface. In aqueous systems with ions, cation adsorption is the most dominant at the (0001) surface due to the largest surface density of the intrasurface hydrogen bonding, providing interaction sites for cations to be adsorbed. We observe a pronounced decrease in water film thickness from the ions at the (0001) surface only, likely due to significant cation adsorption. In this work, we demonstrate that the hydrogen-bond network, which varies from the plane cut, affects the water film structure and ion adsorption. The contact is nearly zero despite the changes in the film thickness and molecular structure at the temperature of 318 K.

show abstract

Driving mechanisms of quartz wettability alteration under in-situ H2 geo-storage conditions: Role of organic ligands and surface morphology

Zheng,

Germann,

Huang

et al. 2024

International Journal of Hydrogen Energy

View full text Add to dashboard Cite

A molecular dynamics study of the nonlinear spectra and structure of charged (101) quartz/water interfaces

Abstract: The relation between the nonlinear spectra and the structure of charged (101) alpha-quartz/water interface was investigated by classical molecular dynamics. The results of the simulations show that the layered organization...

Cited by 4 publications

References 73 publications

Determination of the Thickness of Interfacial Water by Time-Resolved Sum-Frequency Generation Vibrational Spectroscopy

Determination of the Thickness of Interfacial Water by Time-Resolved Sum-Frequency Generation Vibrational Spectroscopy

Water Film Structure and Wettability of Different Quartz Surfaces: Hydrogen Bonding Across Various Cutting Planes

Driving mechanisms of quartz wettability alteration under in-situ H2 geo-storage conditions: Role of organic ligands and surface morphology

Contact Info

Product

Resources

About