Adsorption and diffusion of light alkanes on nanoporous faujasite catalysts investigated by molecular dynamics simulations

Wongthong, P.; Rungsirisakun, Ratana; Probst, Michael; Limtrakul, Jumras

doi:10.1016/j.micromeso.2006.10.030

Cited by 14 publications

(8 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Theoretical and experimental IR spectrum of FAU zeolite is available in the literature . To verify the reliability of the MZHB potential to reproduce the local structural dynamics, we computed the IR spectrum, and compared with the experimental data; see Figure .…”

Section: Resultsmentioning

confidence: 99%

“…Theoretical and experimental IR spectrum of FAU zeolite is available in the literature. [43][44][45][46][47][48] To verify the reliability of the MZHB potential to reproduce the local structural dynamics, we computed the IR spectrum, and compared with the experimental data; [45] see Figure 2. It may be noted that experimental IR spectrum is not for a pure siliceous FAU, but for silica with low Al concentration.…”

Section: Structure and Dynamics Of Fau Zeolitementioning

confidence: 99%

See 1 more Smart Citation

A potential with low point charges for pure siliceous zeolites

Sahoo

Nair

2015

J Comput Chem

View full text Add to dashboard Cite

A modified CHARMM force-field (ZHB potential) with low point charges for silica was previously proposed by Zimmerman et al. (J. Chem. Theory Comput. 2011, 7, 1695). The ZHB potential is advantageous for quantum mechanics/molecular mechanics simulations as it minimizes the electron spill-out problems. In the same spirit, here we propose a modified ZHB potential (MZHB) by reformulating its bonding potential, while retaining the nonbonding potential as in the ZHB force-field. We show that several structural and dynamic properties of silica, like the IR spectrum, distribution functions, mechanical properties, and negative thermal expansion computed using the MZHB potential agree well with experimental data. Further, transferability of MZHB is also tested for reproducing the crystallographic structures of several polymorphs of silica. © 2015 Wiley Periodicals, Inc.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Structure and Dynamics Of Fau Zeolitementioning

confidence: 99%

A potential with low point charges for pure siliceous zeolites

Sahoo

Nair

2015

J Comput Chem

View full text Add to dashboard Cite

show abstract

“…[47][48][49]91,141,156,294,315,[325][326][327][328][329][330][331][332][333][334][335] From a computational point of view, this is an attractive system, since the diffusion coefficients are sufficiently high to be computed using conventional molecular dynamics simulations. An illustration of the rapid increase in CPU power is that in 1992 state of the art supercomputers allowed June et al 47 to simulate butane and hexane, while in 1997 Runnebaum and Maginn 48 could simulate chains as long as n-C 20 .…”

Section: Methane In Mfimentioning

confidence: 99%

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

2008

View full text Add to dashboard Cite

“…[15][16][17] The NaA zeolite membrane has been used for dehydration on a large scale. [32][33][34][35] In addition, the cubic structure of zeolite NaY has a good intergrowth. [25][26][27] As for zeolite T (OFF-ERI intergrowth), the effective pore size is 0.36 × 0.51 nm, which is also the pore size between water and most organic matters.…”

Section: Introductionmentioning

confidence: 99%

“…However, it is difficult to synthesize the dense and continuous zeolite T membrane, especially on a large scale, because the rod‐like zeolite T particles are arranged on the support tube randomly during membrane growth. However, zeolite NaY (FAU framework) has high thermal and chemical stability, uniform pore channel, and high catalytic performance . In addition, the cubic structure of zeolite NaY has a good intergrowth.…”

Section: Introductionmentioning

confidence: 99%

Design and Synthesis of Acid‐resistant Zeolite T/NaY Composite Membrane for Water/Ethanol Separation

Zhou

Chen

et al. 2019

Bulletin Korean Chem Soc

View full text Add to dashboard Cite

The random distribution of zeolite T on the porous α-Al 2 O 3 tube during growth greatly limits its application in the industry. In this study, the defective zeolite T layer is modified with zeolite NaY. A continuous and dense zeolite T/NaY composite membrane is obtained through characterization by scanning electron microscope and X-ray diffraction. The resulting composite membrane exhibits high selectivity and high permeation flux for 90 wt % ethanol/water solution at 75 C. Water concentration in the permeation side of the as-synthesized zeolite T/NaY composite membrane is >99.9 wt %, whereas that of primary zeolite T layer is only 60.4 wt %. The water permeation flux of the composite membrane reaches 4.35 kg/m 2 /h 1 . The composite membrane displays good stability in acid solution when the pH of the solution is >5.

show abstract

Adsorption and diffusion of light alkanes on nanoporous faujasite catalysts investigated by molecular dynamics simulations

Cited by 14 publications

References 35 publications

A potential with low point charges for pure siliceous zeolites

A potential with low point charges for pure siliceous zeolites

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

Design and Synthesis of Acid‐resistant Zeolite T/NaY Composite Membrane for Water/Ethanol Separation

Contact Info

Product

Resources

About