| 1. |
- Dai, Zhongyang, et al.
(författare)
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Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds
- 2018
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Ingår i: Langmuir. - : American Chemical Society (ACS). - 0743-7463 .- 1520-5827. ; 34:44, s. 13449-13458
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Tidskriftsartikel (refereegranskat)abstract
- The ionic liquid (IL)/titanium dioxide (TiO2) interface exists in many application systems, such as nanomaterial synthesis, catalysis, and electrochemistry systems. The nanoscale interfacial properties in the above systems are a common issue. However, directly detecting the interfacial properties of nanoconfined ILs by experimental methods is still challenging. To help better learn about the interfacial issue, molecular dynamics simulations have been performed to explore the structures, vibration spectra, and hydrogen bond (HB) properties at the IL/TiO2 interface. Ethylammonium nitrate (EAN) ILs confined in TiO2 slit pores with different pore widths were studied. A unique vibrational spectrum appeared for EAN ILs confined in a 0.7 nm TiO2 slit, and this phenomenon is related to interfacial hydrogen bonds (HBs). An analysis of the HB types indicated that the interfacial NH3+ group of the cations was in an asymmetric HB environment in the 0.7 nm TiO2 slit, which led to the disappearance of the symmetric N–H stretching mode. In addition, the significant increase in the HB strength between NH3+ groups and the TiO2 surface slowed down the stretching vibration of the N–H bond, resulting in one peak in the vibrational spectra at a lower frequency. For the first time, our simulation work establishes a molecular-level relationship between the vibrational spectrum and the local HB environment of nanoconfined ILs at the IL/TiO2 interface, and this relationship is helpful for interface design in related systems.
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| 2. |
- Dai, Zhongyang, et al.
(författare)
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Wetting control through topography and surface hydrophilic/hydrophobic property changes by coarse grained simulation
- 2017
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Ingår i: Molecular Simulation. - : Taylor & Francis. - 0892-7022 .- 1029-0435. ; 43:13-16, s. 1202-1208
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Tidskriftsartikel (refereegranskat)abstract
- The changes of wetting state of water droplet on the solid surface featuring pillared structures are quantitatively studied by Coarse Grained simulation. Our results demonstrate that wetting state changes with the different topography (surface roughness), and it depends on the intrinsic hydrophilic/hydrophobic property of surface as well. Only if the contact angle of water droplet on the smooth surface is larger than 93.13°, the wetting state translates from the Wenzel state to the Cassie state on the rough surface with certain pillar height and width, and the contact angle climb up to the highest point and then remain almost unchanged with the increasing of pillar height and the same pillar distance. However, the wetting state does not change if the contact angle on the smooth surface is 85.1° or less, no matter what pillar structure the surface has. Additionally, the contact angles will remain almost unchanged if the pillar height is higher than a certain value. Our simulation results provide a quantitative understanding about the wetting state of water droplet on solid rough surfaces, and the results show the wetting state can be controlled by combining rough structure design and hydrophilic/hydrophobic property change of surfaces.
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| 3. |
- Dong, Yihui, et al.
(författare)
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Determination of the small amount of proteins interacting with TiO2 nanotubes by AFM-measurement
- 2019
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Ingår i: Biomaterials. - : Elsevier. - 0142-9612 .- 1878-5905. ; 192, s. 368-376
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Tidskriftsartikel (refereegranskat)abstract
- Detecting the small amounts of proteins interacting effectively with the solid film electrodes surface still remains a challenge. To address this, in this work, a new approach was proposed by the combination of the adhesion forces and the molecular interaction measured with AFM. Cytochrome c (Cyt C) interacting effectively with TiO2 nanotube arrays (TNAs) was chosen as a probe. The amounts of Cyt C molecules interacting effectively on TNAs surface (CTNA) range from 5.5×10-12 to 7.0×10-12 mol/cm2 (68.2-86.8 ng/cm2) and they are comparable with the values obtained by the electrochemistry method in the literature, in evidence of the accuracy of this AFM-based approach. The reliability of the proposed approach was further verified by conducting Surface Enhanced Raman Scattering (SERS) measurements and estimating the enhancement factor (EF). This interaction-based AFM approach can be used to accurately obtain the small amounts of adsorbed substances on the solid film electrodes surface in the applications such as biosensors, biocatalysis, and drug delivery, etc.
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| 4. |
- Gao, Qingwei, et al.
(författare)
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Effect of water concentration on the microstructures of choline chloride/urea (1:2) /water mixture
- 2018
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Ingår i: Fluid Phase Equilibria. - : Elsevier. - 0378-3812 .- 1879-0224. ; 470, s. 134-139
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Tidskriftsartikel (refereegranskat)abstract
- Molecular dynamics was utilized to investigate the properties of ChCl/urea (1:2)/water mixtures from pure ChCl/urea to infinitely dilute solution. To further study the mechanism at molecular scale, the local microstructure variation in the mixtures with the increase of water content was analyzed in detail. Simulation results showed that neither choline cations nor chloride anions are saturated by the coordinated water molecules, even when the water molar fraction reaches 0.9. The hydration number proportions for different ions indicated that the hydration strength of chloride anion is stronger than that of choline cation, which may play greater effects on the properties of mixtures. This result is further confirmed by the analysis of interaction energy between cation (anion) and water molecules. Moreover, the ion pairing between choline cations and chloride anions is a dominant factor to affect the solution properties at lower water content, whereas the hydration turns to be the dominant factor with increasing water content. The competition between ion pairing and ionic hydration could be the intrinsic mechanism resulting in non-ideal properties.
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| 5. |
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| 6. |
- Ji, Xiaoyan, et al.
(författare)
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Activity coefficients of HCl in the HCl + NH4Cl + H2O systems at 298.15 and 313.15 K
- 2000
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Ingår i: Journal of Chemical and Engineering Data. - : American Chemical Society (ACS). - 0021-9568 .- 1520-5134. ; 45:1, s. 29-33
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Tidskriftsartikel (refereegranskat)abstract
- Using the ion-selective electrode method with a concentrated electrolyte solution added continuously, the mean activity coefficients of HCl in the HCl + NH4Cl + H2O system were experimentally measured at 298.15 and 313.15 K and at five molality fractions of NH4Cl (y2 = mNH4Cl/(mHCl + mNH4Cl) from 0.1 to 0.9. The measurements were made by an electrochemical cell using a H glass ion-selective electrode and a chloride solid-state ion-selective electrode. It was found that the influence of NH4+ on the H glass ion-selective electrode could be neglected up to 1.3 molkg-1, and this pair of ion-selective electrodes was suitable for determining the activity coefficients of HCl in the system. A new set of Pitzer mixing parameters, correlated from the experimental results, was used to calculate the activity coefficients for HCl in the system from 293.15 to 313.15 K up to 3.0 molkg-1.
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| 7. |
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| 8. |
- Ji, Xiaoyan, et al.
(författare)
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Mean activity coefficients of NaCl in (sodium chloride + sodium bicarbonate + water) fromT = (293.15 to 308.15) K
- 2001
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Ingår i: Journal of Chemical Thermodynamics. - : Elsevier BV. - 0021-9614 .- 1096-3626. ; 33, s. 1107-1119
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Tidskriftsartikel (refereegranskat)abstract
- The mean activity coefficients of NaCl in (sodium chloride + sodium bicarbonate + water) were determined experimentally in the temperature range 293.15 K to 308.15 K at four NaHCO3 molality fractions (0.1, 0.3, 0.5, and 0.7). The measurements were made with an electrochemical cell, using a Na+ glass ion-selective electrode and a Cl- solid-state ion-selective electrode. The experimental values reported by Butler and Huston are found to be higher than those calculated from the Pitzer equation using the existing parameters while the experimental results of this work are close to the calculated values, up to an NaHCO3 molality fraction of 0.5. At the NaHCO3 molality fraction of 0.7, the experimental data are much lower than the calculated values, implying that the interference of HCO3- on the Na+ glass ion-selective electrode can only be neglected up to a molality fraction of NaHCO3 of 0.5, an observation which is consistent with that of Butler and Huston.
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| 9. |
- Ji, Yuanhui, et al.
(författare)
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Progress in the study on the phase equilibria of the CO2-H2O and CO2-H2O-NaCl systems
- 2007
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Ingår i: Chinese Journal of Chemical Engineering. - 1004-9541 .- 2210-321X. ; 15:3, s. 439-448
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Tidskriftsartikel (refereegranskat)abstract
- To study the feasibility of CO2 geological sequestration, it is needed to understand the complicated multiple-phase equilibrium and the densities of aqueous solution with CO2 and multi-ions under wide geological conditions (273.15-473.15 K, 0-60 MPa), which are also essential for designing separation equipments in chemical or oil-related industries. For this purpose, studies on the relevant phase equilibria and densities are reviewed and analyzed and the method to improve or modify the existing model is suggested in order to obtain more reliable predictions in a wide temperature and pressure range. Besides, three different models (the electrolyte non random two-liquid (ELECNRTL), the electrolyte NRTL combining with Helgeson model (ENRTL-HG), Pitzer activity coefficient model combining with Helgeson model (PITZ-HG)) are used to calculate the vapor-liquid phase equilibrium of CO2-H2O and CO2-H2O-NaCl systems. For CO2-H2O system, the calculation results agree with the experimental data very well at low and medium pressure (0-20 MPa), but there are great discrepancies above 20 MPa. For the water content at 473.15 K, the calculated results agree with the experimental data quite well. For the CO2-H2O-NaCl system, the PITZ-HG model show better results than ELECNRTL and ENRTL-HG models at the NaCl concentration of 0.52 mol•L-1. Bur for the NaCl concentration of 3.997 mol•L-1, using the ELECNRTL and ENRTL-HG models gives better results than using the PITZ-HG model. It is shown that available experimental data and the thermodynamic calculations can satisfy the needs of the calculation of the sequestration capacity in the temperature and pressure range for disposal of CO2 in deep saline aquifers. More experimental data and more accurate thermodynamic calculations are needed in high temperature and pressure ranges (above 398.15 K and 31.5 MPa).
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| 10. |
- Ji, Yuanhui, et al.
(författare)
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Thermodynamic study on the reactivity of trace organic contaminant with the hydroxyl radicals in waters by advanced oxidation processes
- 2009
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Ingår i: Fluid Phase Equilibria. - : Elsevier BV. - 0378-3812 .- 1879-0224. ; 277:1, s. 15-19
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Tidskriftsartikel (refereegranskat)abstract
- This paper is to investigate the degradation abilities of various chlorinated aliphatics, benzene and its derivatives in order to treat organic polluted wastewaters efficiently by advanced oxidation processes (AOPs). A thermodynamic method is proposed to calculate the standard molar Gibbs energy of formation for aqueous organic species. Using the method proposed, the standard molar Gibbs energies of formation for 31 aqueous organic species are obtained. Moreover, the molar Gibbs energy change of reaction Δr Gm0 for the organic species with hydroxyl radicals is calculated from the standard molar Gibbs energy of formation for aqueous organic species to determine the degradation order of ease for the organic species. New photocatalytic experiments are carried out for the model verification. The calculation results of the model agree with the available and new experimental results. This work shows that the thermodynamics of the degradation reaction for the organic pollutants in AOPs can find the corresponding relationships with the degradation reaction rate by experimental measurements. The work in this paper represents a success of thermodynamics for the application in environmental area.
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