A Computational Validation of Water Molecules Adsorption on an NaCl Surface

Liu, Xiaoyan; Cao, Jing-Wen; Qin, Xiao-Ling; Zhu, Xu-Liang; Yu, Xu-Hao; Wang, Xuechun; Yuan, Xiaoqing; Liu, Yuhe; Wang, Yong; Zhang, Peng

doi:10.3390/cryst11060610

Cited by 5 publications

(4 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Given the large fluctuations in the electron densities, we used the GGA method for geometry optimization. According to our work on 3D ice phases, the revised PBE functional is the optimal exchange–correlation functional for phonon calculation [ 30 , 31 , 32 , 33 , 34 , 35 ]. The self-consistent field tolerance was set as

eV/atom.…”

Section: Simulation Strategymentioning

confidence: 99%

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Liu,

et al. 2023

Molecules

Self Cite

View full text Add to dashboard Cite

Two-dimensional (2D) ice I is atomic-level ice that is composed of two interlocked atomic layers saturated with hydrogen bonds. It has recently been experimentally observed, but its properties have yet to be clarified. Accordingly, we theoretically studied the hydrophobic properties of 2D ice I. On the contrary, a simulation of a hydrogen fluoride molecule on a 2D ice surface manifested that it destroyed the 2D ice structure and connected new hydrogen bonds with water molecules. Investigations of the interfacial effect between 2D and three-dimensional (3D) ice films indicated that the network structure of 2D ice was not destroyed by a 3D ice surface, as the former was saturated with hydrogen bonds. However, the surface of 3D ice reorganized to form as many hydrogen bonds as possible. Thus, the 2D ice film was hydrophobic and inhibited the growth of 3D ice. This shows that if 2D ice can be produced on an industrial scale, it can be used as an anti-3D-icing agent under low temperatures.

show abstract

eV/atom.…”

Section: Simulation Strategymentioning

confidence: 99%

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Liu,

et al. 2023

Molecules

Self Cite

View full text Add to dashboard Cite

show abstract

“…Given the large fluctuations in the electron densities, we used the GGA method for geometry optimization. According to our work on 3D ice phases, the revised PBE functional is the optimal exchange-correlation functional for phonon calculation [30][31][32][33][34][35]. The selfconsistent field tolerance was set as 1 × 10 −6 eV/atom.…”

Section: Simulation Strategymentioning

confidence: 99%

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Liu¹,

Liu²,

Li³

et al. 2023

Preprint

View full text Add to dashboard Cite

Two-dimensional (2D) ice I is an atomic-level ice that is composed of two interlocked atom-ic layers saturated with hydrogen bonds. It has recently been experimentally observed but its properties have yet to be clarified. Accordingly, we theoretically studied the hydrophobic properties of 2D ice I. On the contrary, simulation of a hydrogen fluoride molecule on a 2D ice surface manifested that it destroyed the 2d ice structure and connected new hydrogen bonds with water molecules. Investigations of the interfacial effect between 2D and three-dimensional (3D) ice films indicated that the network structure of 2D ice was not de-stroyed by a 3D ice surface, as the former was saturated with hydrogen bonds. However, the surface of 3D ice reorganized to form as many hydrogen bonds as possible. Thus, the 2D ice film was hydrophobic and inhibited the growth of 3D ice. This shows that if 2D ice can be produced on an industrial scale, it could be used as an anti-3D-icing agent under low tem-perature.

show abstract

“…Hence, the detailed model with a specific binding site is the key to interpret adsorption process. Simulation calculation was extensively used to study the adsorption behavior on the surface of hydroxyapatite as supplementary approach [49][50][51].…”

Section: Introductionmentioning

confidence: 99%

Copper Adsorption Using Hydroxyapatite Derived from Bovine Bone

Kong

Liu

et al. 2022

Advances in Civil Engineering

View full text Add to dashboard Cite

Mining and smelting effluent have resulted in heavy metal-contaminated groundwater. Copper-polluted groundwater poses a severe threat to human health and the ecological environment. Permeable reactive barrier (PRB) has been rapidly developed as the in situ remediation technology to control toxic copper migration. Low cost, seepage stability, and great longevity are considered within PRB reactive media. In this paper, hydroxyapatite derived from bovine bone was proven to be a suitable adsorbent owing to cost-effectiveness, great adsorption capacity, and longevity. Batch experiments were carried out to determine the copper adsorption behavior as a function of copper concentration and contact time. Adsorption isotherm was represented by the Langmuir isotherm model, and the adsorption capacity of 25.7 mg/g was superior to most of the adsorbents. A kinetic study was accurately fitted by the pseudo-second-order kinetic model interpreted as a chemical reaction. In addition, the column study confirmed hydroxyapatite has excellent hydraulic performance with no clogging phenomenon happened. At C/C0 = 0.5, the number of pore volume (PV) reached 450. The batch and column experiments also revealed that the overall adsorption process followed up the monolayer chemisorption. Furthermore, systematic analyses demonstrated that surface adsorption was responsible for the copper removal by hydroxyapatite based on experimental analysis and density functional theory (DFT) calculations. This work provides an alternative strategy as filling material for in situ remediation of copper-contaminated groundwater and enriches relevant theoretical references.

show abstract

A Computational Validation of Water Molecules Adsorption on an NaCl Surface

Cited by 5 publications

References 17 publications

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Theoretical Prediction of the Anti-Icing Activity of Two-Dimensional Ice I

Copper Adsorption Using Hydroxyapatite Derived from Bovine Bone

Contact Info

Product

Resources

About