Adsorption and heats of immersion of n-alkanes on model silica gel

Journal Article · Sat Aug 01 04:00:00 EDT 1998 · Industrial and Engineering Chemistry Research

DOI:https://doi.org/10.1021/ie9800804· OSTI ID:659056

Gordon, P A; Glandt, E D ^[1]

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1. Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemical Engineering

Grand canonical ensemble Monte Carlo simulations are performed with configurational bias to investigate the adsorption behavior of n-alkanes on a model microporous silica gel. The qualitative shape of the adsorption isotherm is seen to change with increasing alkane chain length. A transition from continuous pore filling to layering of molecules at the surface is observed between n-octane and n-dodecane. In addition, heats of immersion are calculated for the model adsorbents in alkanes via computer simulation. This quantity, which to the authors` knowledge has not been calculated in this manner previously, provides a convenient point of contact between simulation and experiment. Agreement between experimental and calculated heats is quite good, provided careful accounting is made of the accessible pore volume and surface area.

• OSTI ID: 659056
• Journal Information: Industrial and Engineering Chemistry Research, Journal Name: Industrial and Engineering Chemistry Research Journal Issue: 8 Vol. 37; ISSN IECRED; ISSN 0888-5885
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ADSORPTION
ADSORPTION ISOTHERMS
BUTANE
DODECANE
HEXANE
NUMERICAL DATA
OCTANE
SILICA GEL
SORPTIVE PROPERTIES
WETTING HEAT