Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study

Qu, Fanyu; Peng, Li; Zhang, Yuting; Gu, Xuehong; Wang, Xiaoyu; Murad, Sohail

doi:10.1016/j.memsci.2017.05.057

Cited by 40 publications

(21 citation statements)

References 31 publications

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“…Our simulation results, as shown in Figure 14, confirm the non-intuitive trend observed during experiments [7]. In addition, the simulations also provided significant insight into why this unusual and unexpected phenomenon occurred.…”

Section: Dehydration Of Alcoholsupporting

confidence: 83%

“…We discuss finally our recent studies using molecular dynamics to understand unexpected results observed in experiments [7]. Again, we emphasize the high temporal and spatial resolution provided by molecular simulations lead to increased insights into certain non-intuitive phenomena.…”

Section: Dehydration Of Alcoholmentioning

confidence: 71%

“…This provides the driving force for the vapor to permeate the zeolite membranes. The system size was chosen to ensure that no vapor condensation takes place in the bulk phase of the vapor compartment at the system temperature of 423 K. By removing some atoms that constitute the membrane we are also able to simulate a zeolite membrane with defects of approximately 1 nm-similar to those observed experimentally [7]. Figure 13.…”

Section: Dehydration Of Alcoholmentioning

confidence: 99%

“…A recent experimental study on the dehydration of alcohols using zeolite membranes showed [7] that the membrane was effective in dehydrating alcohol when 5% water was present but became surprisingly ineffective when the water content was 1%. This was an intriguing observation that molecular simulation was able to explain because of the fine spatial and temporal resolution accessible in such investigations that may not be possible experimentally.…”

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confidence: 99%

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Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Hinkle

Wang

et al. 2018

Processes

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Abstract:In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution which are difficult to reach in experimental studies. For example, sub-Angstrom level spatial resolution is very accessible as is sub-femtosecond temporal resolution. Due to these advantages, simulation can play two important roles: Firstly because of the increased spatial and temporal resolution, it can help understand phenomena not well understood. As an example, we discuss the study of reverse osmosis processes. Before simulations were used it was thought the separation of water from salt was purely a coulombic phenomenon. However, by applying molecular simulation techniques, it was clearly demonstrated that the solvation of ions made the separation in effect a steric separation and it was the flux which was strongly affected by the coulombic interactions between water and the membrane surface. Additionally, because of their relatively low cost and quick turnaround (by using multiple processor systems now increasingly available) simulations can be a useful screening tool to identify membranes for a potential application. To this end, we have described our studies in determining the most suitable zeolite membrane for redox flow battery applications. As computing facilities become more widely available and new computational methods are developed, we believe molecular modeling will become a key tool in the study of transport processes in nanoporous materials.

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Section: Dehydration Of Alcoholsupporting

confidence: 83%

Section: Dehydration Of Alcoholmentioning

confidence: 71%

Section: Dehydration Of Alcoholmentioning

confidence: 99%

mentioning

confidence: 99%

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Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Hinkle

Wang

et al. 2018

Processes

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“…We investigated three working fluids confined within copper walls [5]. This special design also facilitated the equilibration by increasing interfacial surface area, which had been documented in our previous studies [28][29][30][31], and proved effective in investigating solid-fluid interfacial thermal conductivities [2][3][4]. Figure 1 shows a schematic Processes 2020, 8,27 3 of 18 sketch of a system set-up with a size of 130.14 × 65.07 × 28.92 Å in the x, y, z dimensions, respectively, that contains a liquid between solid walls.…”

Section: Solid-liquid Interface System Set-upmentioning

confidence: 98%

Interfacial Thermal Conductivity and Its Anisotropy

2019

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There is a significant effort in miniaturizing nanodevices, such as semi-conductors, currently underway. However, a major challenge that is a significant bottleneck is dissipating heat generated in these energy-intensive nanodevices. In addition to being a serious operational concern (high temperatures can interfere with their efficient operation), it is a serious safety concern, as has been documented in recent reports of explosions resulting from many such overheated devices. A significant barrier to heat dissipation is the interfacial films present in these nanodevices. These interfacial films generally are not an issue in macro-devices. The research presented in this paper was an attempt to understand these interfacial resistances at the molecular level, and present possibilities for enhancing the heat dissipation rates in interfaces. We demonstrated that the thermal resistances of these interfaces were strongly anisotropic; i.e., the resistance parallel to the interface was significantly smaller than the resistance perpendicular to the interface. While the latter is well-known-usually referred to as Kapitza resistance-the anisotropy and the parallel component have previously been investigated only for solid-solid interfaces. We used molecular dynamics simulations to investigate the density profiles at the interface as a function of temperature and temperature gradient, to reveal the underlying physics of the anisotropy of thermal conductivity at solid-liquid, liquid-liquid, and solid-solid interfaces.

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Xenon Recovery by DD3R Zeolite Membranes: Application in Anaesthetics

et al. 2019

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Xe is only produced by cryogenic distillation of air, and its availability is limited by the extremely low abundance. Therefore,Xerecovery after usage is the only way to guarantee sufficient supply and broad application. Herein we demonstrate DD3R zeolite as ab enchmark membrane material for CO 2 /Xe separation. The CO 2 permeance after an optimized membrane synthesis is one order magnitude higher than for conventional membranes and is less susceptible to water vapour.T he overall membrane performance is dominated by diffusivity selectivity of CO 2 over Xe in DD3R zeolite membranes,whereby rigidity of the zeolite structure playsakey role. Forr elevant anaesthetic composition (< 5% CO 2 )a nd condition (humid), CO 2 permeance and CO 2 /Xe selectivity stabilized at 2.0 10 À8 mol m À2 s À1 Pa À1 and 67, respectively,d uring long-term operation (> 320 h). This endows DD3R zeolite membranes great potential for on-stream CO 2 removal from the Xe-based closed-circuit anesthesia system. The large cost reduction of up to 4o rders of magnitude by membrane Xerecycling (> 99 + %) allows the use of the precious Xe as anaesthetics gas av iable general option in surgery.

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Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study

Cited by 40 publications

References 31 publications

Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Computational Molecular Modeling of Transport Processes in Nanoporous Membranes

Interfacial Thermal Conductivity and Its Anisotropy

Xenon Recovery by DD3R Zeolite Membranes: Application in Anaesthetics

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