EVALUATION OF THE HEAT OF ADSORPTION OF SOME n-ALKANES ON ALUMINA AND ZEOLITE BY INVERSE GAS CHROMATOGRAPHY

Aşkın, Ayşegül; Inel, Oğuz

doi:10.1081/ss-100102934

Cited by 18 publications

(11 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Among the four alcohols, butanol has the strongest interaction with ZIF-8 and hence the highest Q st °. Similar behavior was observed for the adsorption of normal alkanes in silicalite, 56 alumina and 13X molecular sieve, 57 and carbon nanotubes. 58 5.…”

Section: Resultssupporting

confidence: 76%

Adsorption of C₁–C₄ Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Zhang

Jiang

2013

J. Phys. Chem. C

View full text Add to dashboard Cite

A molecular simulation study is reported for the adsorption of normal alcohols (methanol, ethanol, propanol, and butanol) in zeolitic imidazolate framework-8 (ZIF-8). The effects of force fields, atomic charges, and framework flexibility are systematically examined and compared with experimental data. Among three force fields (UFF, AMBER, and DREIDING), DREIDING has the best agreement with experiment. The atomic charges and framework flexibility are found to have negligible effects. The four alcohols exhibit S-shaped isotherms without hysteresis loop, as attributed to adsorption at different preferential sites. At a low pressure, cluster formation is observed near the organic linker (2-methylimidazolate) in ZIF-8; with increasing pressure, cage-filling occurs in the large sodalite cage. The interaction between alcohol and ZIF-8 framework is enhanced as the chain length of alcohol increases; thus, the isosteric heat of adsorption rises with chain length. The simulation study provides microscopic insight into alcohol adsorption in ZIF-8, which is useful for quantitative understanding of adsorption mechanism in other ZIFs and nanoporous materials.

show abstract

Section: Resultssupporting

confidence: 76%

Adsorption of C₁–C₄ Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Zhang

Jiang

2013

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…Adsorption Energy of Alkanes (C 11 and C 200 ). Heats of adsorption of n -alkanes on alumina surface evaluated by inverse gas chromatography are 39.28, 46.02, 54.38, and 57.99 kJ/mol for n -pentane, n -hexane, n -heptane, and n -octane, respectively . Expressed in the unit of per mole of CH 2 group, the corresponding values are 7.86, 7.68, 7.77, and 7.25 kJ/mol, respectively.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al₂O₃ (0001) Surface

Choi

2007

J. Phys. Chem. C

View full text Add to dashboard Cite

Adsorption behavior of two normal alkanes (C11 and C200) with explicit hydrogens on a relaxed α-Al2O3 (0001) surface at 150 °C was studied using classical molecular dynamics (MD) simulation along with the use of the COMPASS force field. Prior to the MD simulations, first principle density functional theory (DFT) calculations were carried out to relax the alumina (0001) surface that was created by cleaving the corresponding crystal structure. It was found that orientation of the adsorbed segments and the number of carbons adsorbed seem to be insensitive to the chain length. The computed adsorption energy per mole of adsorbed CH2 agrees well with those obtained from inverse gas chromatography measurements. Also, both simulation and experimental results showed that the adsorption energy decreased with increasing chain length. It was observed that molecular planes containing the skeletal carbons of the alkane segments that formed the first adsorption layer tend to orient parallel to the alumina surface, regardless of chain length. However, there existed a small amount of C11 segments adopting the perpendicular orientation. For both C11 and C200, the average distance between the neighboring adsorbed segments was determined to be 4.6 Å which is slightly lower than the distance between two adjacent normal alkane molecules in their crystalline form but is equal to the inter-atomic distance between the aluminum atoms in the surface layer of the alumina surface. The present work suggests that both the orientation and adsorption energy of normal alkanes on the alumina (0001) surface depends on whether the surface is relaxed or not.

show abstract

“…The chromatographic method has been used, described and explained in details in many previous works: (Ruthven, 1984;Ruthven and Kaul, 1993;Denayer and Baron, 1997;Denayer et al, 1998a and b;Askin andInel, 2001 or Tümsek andInel, 2003) so that, we will just give a short summary of the experimental procedure.…”

Section: Chromatographic Methodsmentioning

confidence: 99%

Determination of the Henry Constant for Zeolite-VOC Systems Using Massic and Chromatographic Adsorption Data

2005

View full text Add to dashboard Cite

Both the inverse gas chromatographic method and the dynamic gravimetric-calorimetric method were tested in order to determine the Henry constant for toluene on a Na-faujasite type zeolite. We used the pulse technique for the chromatographic method and a system generating low concentration of VOC in a helium flow for the gravimetric technique. The experimental determinations of the Henry constants for toluene were achieved in two different temperature ranges (from 363 to 548 K for gravimetry and from 548 to 673 K for chromatography). The results presented in this paper show the complementarity of two different techniques for the Henry constants determination. The Henry constants obtained with the two techniques at 548 K differ from 8%.

show abstract

EVALUATION OF THE HEAT OF ADSORPTION OF SOME n-ALKANES ON ALUMINA AND ZEOLITE BY INVERSE GAS CHROMATOGRAPHY

Cited by 18 publications

References 29 publications

Adsorption of C₁–C₄ Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Adsorption of C₁–C₄ Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al₂O₃ (0001) Surface

Determination of the Henry Constant for Zeolite-VOC Systems Using Massic and Chromatographic Adsorption Data

Contact Info

Product

Resources

About

EVALUATION OF THE HEAT OF ADSORPTION OF SOME n-ALKANES ON ALUMINA AND ZEOLITE BY INVERSE GAS CHROMATOGRAPHY

Cited by 18 publications

References 29 publications

Adsorption of C1–C4 Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Adsorption of C1–C4 Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al2O3 (0001) Surface

Determination of the Henry Constant for Zeolite-VOC Systems Using Massic and Chromatographic Adsorption Data

Contact Info

Product

Resources

About

Adsorption of C₁–C₄ Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Adsorption of C₁–C₄ Alcohols in Zeolitic Imidazolate Framework-8: Effects of Force Fields, Atomic Charges, and Framework Flexibility

Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al₂O₃ (0001) Surface