Abstract
In this work, we compare experimental results to molecular simulation results of volatile organic compound (VOC) adsorption on nonporous silica. We adopted an effective model for the rough solid surface, obtained by a temperature annealing scheme, plus an experimental/simulation nitrogen adsorption tuning process over the silica energetic oxygen parameter. The measurement/prediction of selected VOCs, specifically, n-pentane and methylcyclohexane, is presented in terms of adsorption isotherms, with an emphasis on the angle distribution analysis of the three studied probe molecules with respect to the same modeled surface.
| Original language | English |
|---|---|
| Pages (from-to) | 14940-14946 |
| Number of pages | 7 |
| Journal | Langmuir |
| Volume | 27 |
| Issue number | 24 |
| DOIs | |
| Publication status | Published - 20 Dec 2011 |
Fingerprint
Cite this
Volatile organic compound adsorption on a nonporous silica surface : how do different probe molecules sense the same surface? / Herdes, Carmelo; Ribeiro Carrott, M. Manuela L; Russo, Patrícia A.; Carrott, Peter J. M.
In: Langmuir, Vol. 27, No. 24, 20.12.2011, p. 14940-14946.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Volatile organic compound adsorption on a nonporous silica surface
T2 - how do different probe molecules sense the same surface?
AU - Herdes, Carmelo
AU - Ribeiro Carrott, M. Manuela L
AU - Russo, Patrícia A.
AU - Carrott, Peter J. M.
PY - 2011/12/20
Y1 - 2011/12/20
N2 - In this work, we compare experimental results to molecular simulation results of volatile organic compound (VOC) adsorption on nonporous silica. We adopted an effective model for the rough solid surface, obtained by a temperature annealing scheme, plus an experimental/simulation nitrogen adsorption tuning process over the silica energetic oxygen parameter. The measurement/prediction of selected VOCs, specifically, n-pentane and methylcyclohexane, is presented in terms of adsorption isotherms, with an emphasis on the angle distribution analysis of the three studied probe molecules with respect to the same modeled surface.
AB - In this work, we compare experimental results to molecular simulation results of volatile organic compound (VOC) adsorption on nonporous silica. We adopted an effective model for the rough solid surface, obtained by a temperature annealing scheme, plus an experimental/simulation nitrogen adsorption tuning process over the silica energetic oxygen parameter. The measurement/prediction of selected VOCs, specifically, n-pentane and methylcyclohexane, is presented in terms of adsorption isotherms, with an emphasis on the angle distribution analysis of the three studied probe molecules with respect to the same modeled surface.
UR - http://www.scopus.com/inward/record.url?scp=83455237447&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1021/la203370c
U2 - 10.1021/la203370c
DO - 10.1021/la203370c
M3 - Article
VL - 27
SP - 14940
EP - 14946
JO - Langmuir
JF - Langmuir
SN - 0743-7463
IS - 24
ER -