<i>(Invited)</i> Molecular Dynamics Analysis on the Behavior of Water and Alcohol Liquids on a OH-Terminated SiO<sub>2</sub> Surface

Yamaguchi, Yasutaka; Nakaoka, Satoshi; Hayashi, Takuya; Kawakami, Masayuki; Yano, Daisaku

doi:10.1149/09202.0087ecst

Cited by 4 publications

(6 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1b. For both pure water and pure IPA liquid, the density distribution of liquid molecules aligns with the earlier report by Yamaguchi et al 23 Water displays a damped oscillation pattern, whereas IPA demonstrates a pattern of a first peak, a void layer with zero density, followed by a second peak.…”

Section: Methodssupporting

confidence: 89%

“…Similar adsorption behavior of IPA has also been reported for the c-SiO 2 (1 1 1) surface terminated by hydroxyl groups. 23 Based on these RDF plots, we considered a liquid molecule to be adsorbed on the silanol group by forming a hydrogen bond if the distance between the H atom of the silanol group and the O atom of the OH group of the liquid molecule was within 2.20 Å. Next, to investigate the relative preference of adsorption on the silanol groups between water and IPA molecules, we analyzed the MD trajectories at several mixing ratios.…”

Section: Resultsmentioning

confidence: 99%

“…Yamaguchi investigated the behavior of water and IPA on crystalline silicon dioxide (c-SiO 2 ) surfaces terminated with hydroxyl (OH) groups. 23 It was shown that both water and IPA molecules forms hydrogen bonds with the surface silanol groups, and the former exhibited a higher affinity for adsorption onto the surface. Naruke et al investigated the molecular-scale structures and mass transport properties of water and IPA on c-SiO 2 surfaces terminated with either hydroxyl or hydrogen atoms.…”

mentioning

confidence: 99%

See 2 more Smart Citations

Amorphous SiO₂ Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

Takayanagi,

Fujiwara,

Seki

et al. 2023

ECS J. Solid State Sci. Technol.

View full text Add to dashboard Cite

As the semiconductor industry relentlessly reduces device sizes, efficient and precise cleaning processes have become increasingly critical to address challenges such as nanostructure stiction. Gaining insight into the molecular behavior of water and isopropyl alcohol (IPA) on silicon dioxide (SiO2) surfaces is essential for controlling semiconductor wet cleaning processes. This study investigated the interactions between these liquids and SiO2 surfaces. Using molecular dynamics (MD) simulations, we examined the adsorption behavior of water and IPA molecules on both amorphous and crystalline SiO2 (a-SiO2 and c-SiO2) surfaces. Our findings reveal a preferential adsorption of water molecules on a-SiO2 surfaces compared to c-SiO2. This preference can be ascribed to the irregularity of the a-SiO2 surface, which results in the presence of silanol groups that remain inaccessible to the liquid molecules. In contrast, the c-SiO2 surface exhibits a more uniform and accessible structure. This study not only imparts crucial insights into the molecular behavior of water and IPA on SiO2 surfaces but also provides valuable information for future enhancements and optimization of semiconductor wet surface preparation, cleaning, etching and drying.

show abstract

Section: Methodssupporting

confidence: 89%

Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

See 1 more Smart Citation

Amorphous SiO₂ Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

Takayanagi,

Fujiwara,

Seki

et al. 2023

ECS J. Solid State Sci. Technol.

View full text Add to dashboard Cite

show abstract

“…Then the free energy Δ𝐺 needed to induce the change from 𝜆 = 0 to 𝜆 = 1 is equal to 𝑊 𝐴 plus the work needed to lift the top piston. Thus, 𝑊 is given by 𝑊 = Δ𝐺 𝐴 − 𝑝Δ𝑧 [15] using Δ𝐺 calculated by the TI, pressure 𝑝 and the displacement of the top piston Δ𝑧 ≡ 𝑧 | − 𝑧 | . By using 𝛾 easily calculated in a liquid-vapor coexistence system via Eq.…”

Section: Thermodynamic Routementioning

confidence: 99%

“…[4] mentioned above as well, the relative SL interfacial tension 𝛾 − 𝛾 is obtained from Eqs. [13][14][15].…”

Section: Thermodynamic Routementioning

confidence: 99%

(Invited) Nanoscale Wetting and Its Connection with Macroscopic Young's Equation

Yamaguchi¹,

Kusudo²,

Bistafa³

et al. 2022

ECS Trans.

View full text Add to dashboard Cite

Wetting behavior of liquids plays a key role in the wet cleaning process of semiconductor fabrication, and quantitative evaluation of the solid-fluid interfacial tensions using molecular dynamics (MD) simulation is needed for the understanding, control, and design of the process. In this report, we summarize the basic features of the interfacial tensions from a microscopic viewpoint, and we show two basic approaches – called the mechanical and thermodynamic routes – to calculate solid-fluid interfacial tensions by MD simulations, which enable the microscopic understanding of Young’s equation at the nanoscale as the basis of wetting physics. In the mechanical route, the local stress anisotropy appearing around the interfaces is related to the interfacial tensions through original Bakker’s equation and its extended versions developed by the present authors. On the other hand, in the thermodynamic route, the solid-related interfacial tensions are extracted as the free energy difference from a reference system.

show abstract

Intermolecular Hydrogen Bonding in Associated Fluids: The Case of Isopentyl Alcohol Dissolved in Carbon Tetrachloride

Tsigoias,

Kouderis,

Mylona-Kosmas

et al. 2023

Molecules

View full text Add to dashboard Cite

Fourier-transform infrared (FTIR) spectra of isopentyl-alcohol dissolved in carbon tetrachloride (CCl4) were recorded as a function of concentration and temperature. Dilute isopentyl alcohol/CCl4 solutions were prepared in alcohol at concentrations of 1, 0.5, 0.3, 0.2, 0.1, 0.05, 0.02, 0.01, 0.005, 0.001 and 0.0005 M. Infrared absorption measurements were taken within a temperature range of 17–67 °C below the boiling point of the solutions. Decomposition of the spectral features corresponding to associated and unassociated species was performed to quantitatively follow the effect of temperature and concentration on intermolecular hydrogen bonding (HB) in isopentyl alcohol. The spectral feature in the 3600–3650 cm−1 frequency range attributed to the free OH stretching band was studied in detail to determine changes based on concentration and temperature variations. Computational methodologies were applied to evaluate the energetics and vibrational properties of the species involved in the structure in the gaseous state where no interactions are present. The results are discussed in view of relevant structural models to gain quantitative information concerning the effect of concentration and temperature on intermolecular hydrogen bonding.

show abstract

(Invited) Molecular Dynamics Analysis on the Behavior of Water and Alcohol Liquids on a OH-Terminated SiO₂ Surface

Cited by 4 publications

References 19 publications

Amorphous SiO₂ Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

Amorphous SiO₂ Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

(Invited) Nanoscale Wetting and Its Connection with Macroscopic Young's Equation

Intermolecular Hydrogen Bonding in Associated Fluids: The Case of Isopentyl Alcohol Dissolved in Carbon Tetrachloride

Contact Info

Product

Resources

About

(Invited) Molecular Dynamics Analysis on the Behavior of Water and Alcohol Liquids on a OH-Terminated SiO2 Surface

Cited by 4 publications

References 19 publications

Amorphous SiO2 Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

Amorphous SiO2 Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

(Invited) Nanoscale Wetting and Its Connection with Macroscopic Young's Equation

Intermolecular Hydrogen Bonding in Associated Fluids: The Case of Isopentyl Alcohol Dissolved in Carbon Tetrachloride

Contact Info

Product

Resources

About

(Invited) Molecular Dynamics Analysis on the Behavior of Water and Alcohol Liquids on a OH-Terminated SiO₂ Surface

Amorphous SiO₂ Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis

Amorphous SiO₂ Surface Irregularities and their Influence on Liquid Molecule Adsorption by Molecular Dynamics Analysis