| 1. |
- An, Rong, et al.
(författare)
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Friction of Ionic Liquid–Glycol Ether Mixtures at Titanium Interfaces : Negative Load Dependence
- 2018
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Ingår i: Advanced Materials Interfaces. - : John Wiley & Sons. - 2196-7350. ; 5:14
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Tidskriftsartikel (refereegranskat)abstract
- Structural reorientation of alkyl chains in the phosphonium cation of orthoborate ionic liquid mixed with glycol ether occurs with increasing normal load of the AFM tip. The flat reoriented structure, similar to the ‘blooming lotus leaf’, produces a new sliding interface that is responsible for the observed lower friction at higher loads. This work is reported by Rong An, Liangliang Huang, Faiz Ullah Shah and co‐workers in article number 1800263.
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| 2. |
- An, Rong, et al.
(författare)
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Friction of Ionic Liquid–Glycol Ether Mixtures at Titanium Interfaces : Negative Load Dependence
- 2018
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Ingår i: Advanced Materials Interfaces. - : John Wiley & Sons. - 2196-7350. ; 5:14
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Tidskriftsartikel (refereegranskat)abstract
- The atomic force microscopy experiments and nonequilibrium molecular dynamics (NEMD) simulations demonstrate a negative friction–load dependence to ionic liquid–glycol ether mixtures, that is, the friction decreases as the normal load increases. NEMD simulations reveal a structural reorientation of the studied ionic liquid (IL): as the normal load increases, the cation alkyl chains of ILs change the orientation to preferentially parallel to the tip scanning path. The flat‐oriented IL structures, similar to the “blooming lotus leaf,” produce a new sliding interface and reduce the friction. A further molecular dynamics simulation is carried out by adopting slit‐pore models to mimic the tip approaching process to confirm the dynamics of ILs. A faster diffusion of ILs in the smaller slit pore is observed. The faster diffusion of ILs in the more confined slit pore facilitates the structural reorientation of ILs. The resulted new sliding surface is responsible for the observed smaller friction at higher loads, also known as the negative friction–load dependence. These findings provide a fundamental explanation to the role of ILs in interfacial lubrications. They help to understand liquid flow properties under confinement, with implications for the development of better nanofluidic devices.
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| 3. |
- Fisher, Trevor R., et al.
(författare)
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How does hydrogen bond network analysis reveal the golden ratio of water–glycerol mixtures?
- 2020
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 22:5, s. 2887-2907
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Tidskriftsartikel (refereegranskat)abstract
- Properties of water–glycerol mixtures depend closely on the water/glycerol ratio. Around the 30 mol% glycerol concentration mark, the so-called golden ratio of water–glycerol mixtures, several of the mixture's properties have observed maxima or minima, without a clear fundamental explanation. In this work, a series of molecular dynamics simulations have been performed over a wide range of water–glycerol concentrations to analyze the intermolecular hydrogen bond (H-bond) network. The collected values from simulations are justified from both a probabilistic model of H-bonding and from observing the dynamic behavior of each type of H-bonds. The populations of H-bonds that exist at a given concentration of glycerol are largely governed by the probability of one oxygen atom randomly associating with another oxygen atom. However, the H-bonds that glycerol oxygen can form are dependent on the H-bonds that are formed by the other intramolecular glycerol oxygen. Based on the dynamic analysis of each type of H-bonds, there are deviations from randomly associating with another oxygen. Water preferentially donates a hydrogen to a glycerol than to another water molecule. Yet, glycerol has a near-equal likelihood for donating a hydrogen to either another glycerol or a water. This has an effect of increasing the number of H-bonds between water and glycerol molecules and decreasing H-bonds between two water molecules. A maximum contribution of H-bonds between water and glycerol occurs around 30 mol% glycerol which is a concentration where several of the mixture's properties have an observed maxima or minima.
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| 4. |
- Wang, Shanshan, et al.
(författare)
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A computational study of water in UiO‐66 Zr‐MOFs : Diffusion, hydrogen bonding network, and confinement effect
- 2021
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Ingår i: AIChE Journal. - : John Wiley & Sons. - 0001-1541 .- 1547-5905. ; 67:3
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Tidskriftsartikel (refereegranskat)abstract
- For chemical warfare agent removal, the humidity emerges as an unavoidable challenge that significantly affects the performance of metal–organic frameworks. In this work, via density functional theory calculations, ab initio molecular dynamics and classical molecular dynamics simulations, we investigate the structural and diffusion properties of water in the pristine defect‐free UiO‐66, one Zr‐based metal–organic framework. Through the detailed analyses of the distribution probability of water in two different cages of UiO‐66, the binding interaction between water and UiO‐66, the hydrogen bonding networks and resulted localized water clusters, we gain a fundamental understanding of structural and dynamics properties as well as the concentration dependence of water in UiO‐66. We anticipate those theoretical results could provide insight to the competitive adsorption of water and chemical warfare agents, which eventually shows the utmost importance for the design and development of the next generation porous materials with appropriate water properties in real‐life applications.
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