Based on our previous experimental research, we studied the absorption of CO in the ionic liquid, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][TfN]), immobilized on TiO [rutile (110) ] with different thickness by molecular dynamics simulation. The effects of the properties (hydrophobicity and hydrophilicity) of solid interfaces were also studied with IL immobilized on graphite and TiO, respectively. We studied the influence of the thickness of IL immobilized on TiO on the absorption of CO via structural and dynamical properties. The results show that the self-diffusion coefficients of IL and CO increase as the thickness of immobilized IL decreases. And the CO absorption capacity increases as the thickness of immobilized IL decreases as well. Additionally, more CO molecules are absorbed in the region near the solid interface as the thickness of IL decreases. For IL immobilized on graphite, the self-diffusion coefficients of cations and anions are larger than that of IL immobilized on TiO with the same thickness. They are also larger than nonimmobilized cations and anions.Besides, the CO absorption capacity of IL immobilized on TiO is the largest compared with IL immobilized on graphite and nonimmobilized IL with the same thickness. From our simulation work, we try to explore the microscopic mechanism that is unexplored by experimental work, and we found the important role of IL/solid interface for CO absorption in immobilized ILs.
Atomic force microscopy (AFM) with gold colloid probe modeled as the electrode surface is employed to directly capture the contact resonance frequency of two phosphonium-based ionic liquids (ILs) containing a...
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.
This paper reports the first universal and versatile database on aggregate materials for the field of aggregate science research. At the current stage, the database (http://119.91.135.188:8080/) contains over 1000 entries of organic aggregate material systems (mainly luminescent systems at the current stage) with a unique data structure which is designed particularly for aggregate materials and containing the photophysics and physicochemical properties of the compounds in different statuses of aggregation, including dilute solution form, pristine solid-state, stable crystalline, and nanoaggregates formed in solvents. The web-based interface of the database provided functions to index, search, manipulate, fetch and deposit data entries. In addition, a background calculation service optimizes the chemical structure of new entries on different levels of accuracies. The database also provided background API for interactive developments of prediction or regression models based on machine-learning algorithms.
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