The recent synthesis of organic molecular liquids with permanent porosity opens up exciting new avenues for gas capture, storage, and separation. Using molecular simulations, we study the thermodynamics and kinetics for the storage of CH4, CO2, and N2 molecules in porous liquids consisting of crown-ether-substituted cage molecules in a 15-crown-5 solvent. It is found that the intrinsic gas storage capacity per cage molecule follows the order CH4 > CO2 > N2, which does not correlate simply with the size of gas molecules. Different gas molecules are stored inside the cage differently; e.g., CO2 molecules prefer the cage's core whereas CH4 molecules favor both the core and the branch regions. All gas molecules considered can enter the cage essentially without energy barriers and leave the cage on a nanosecond time scale by overcoming a modest energy penalty. The molecular mechanisms of these observations are clarified.
A new sodium–sulfur (Na–S) flow battery utilizing molten sodium metal and flowable sulfur‐based suspension as electrodes is demonstrated and analyzed for the first time. Unlike the conventional flow battery and the high‐temperature Na–S battery, the proposed flow battery system decouples the energy and power thermal management by operating at different temperatures for the storage tank (near room temperature) and the power stack (100–150 °C). The new Na–S flow battery offers several advantages such as easy preparation and integration of the electrode, low energy efficiency loss due to temperature maintenance, great tolerance of the volume change of the metal anode, and efficient utilization of sulfur. The Na–S flow battery has an estimated system cost in the range of $50–100 kWh−1 which is very competitive for grid‐scale energy storage applications.
The self-diffusiophoresis of Janus catalytic micromotors (JCMs) in confined environment is studied using direct numerical simulations. The simulations revealed that, on average, the translocation of a JCM through a short pore is moderately slowed down by the confinement. This slowdown is far weaker compared to the transport of particles through similar pores driven by forces induced by external means or passive diffusiophoresis. Pairing of two JCMs facilitates the translocation of the one JCM entering the pore first but slows down the second JCM. Depending on its initial orientation, a JCM near the entrance of a pore can exhibit different rotational motion, which determines whether it can enter the pore. Once a JCM enters a narrow pore, it can execute a self-alignment process after which it becomes fully aligned with the pore axis and moves to the center line of the pore. Analysis of these results showed that, in addition to hydrodynamic effect, the translation and rotation of JCM is also affected by the "chemical effects", i.e., the modification of the chemical species concentration around a JCM by confining walls and neighboring JCMs. These chemical effects are unique to the self-diffusiophoresis of JCMs and should be considered in design and operations of JCMs in confined environment.
It is discovered that a non-uniform alternating magnetic field can induce a translational motion of an anisotropic magnetic particle or cluster near a surface. Unlike a permanent magnet pulling a magnetic particle, the particle moves away from the magnetic source with a periodic fluctuation in its trajectory that varies with a frequency that is twice that of the field frequency. The moving speed can be tuned by varying the magnetic field strength and gradient, its alternating frequency, and the particle size. A hydrodynamic model is developed that can qualitatively explain all of the phenomena observed. Such a simple particle manipulation method has a great potential in applications such as cell biology and microfluidics.
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