MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect
The results of systematic studies of organics adsorption from aqueous solutions (at the neutralpH level) in a system of slit-like carbon pores having different sizes and oxygen groups located at the pore mouth are reported. Using molecular dynamics simulations (GROMACSpackage) the properties of adso...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
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Institute of Physics Publishing Ltd.
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/3841 |
| _version_ | 1848744341768503296 |
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| author | Gauden, P. Terzyk, A. Furmaniak, S. Wloch, J. Kowalczyk, Poitr Zielinski, W. |
| author_facet | Gauden, P. Terzyk, A. Furmaniak, S. Wloch, J. Kowalczyk, Poitr Zielinski, W. |
| author_sort | Gauden, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The results of systematic studies of organics adsorption from aqueous solutions (at the neutralpH level) in a system of slit-like carbon pores having different sizes and oxygen groups located at the pore mouth are reported. Using molecular dynamics simulations (GROMACSpackage) the properties of adsorbent–adsorbate (benzene, phenol or paracetamol) as well as adsorbent–water systems are discussed. After the introduction of surface oxygen functionalities, adsorption of organic compounds decreases (in accordance with experimental data) and this is caused by the accumulation of water molecules at pore entrances. The pore blocking effect decreases with the diameter of slits and practically vanishes for widths larger than approx. 0.68 nm. We observed the increase in phenol adsorption with the rise in temperature. Moreover, adsorbed molecules occupy the external surface of the slit pores (the entrances) in the case of oxidized adsorbents. Among the studied molecules benzene, phenol and paracetamol prefer an almost flat orientation and with the rise in the pore width the number of molecules oriented in parallel decreases. The decrease or increase in temperature (with respect to 298 K) leads to insignificant changes of angular orientation of adsorbed molecules. |
| first_indexed | 2025-11-14T05:59:56Z |
| format | Journal Article |
| id | curtin-20.500.11937-3841 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T05:59:56Z |
| publishDate | 2014 |
| publisher | Institute of Physics Publishing Ltd. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-38412017-09-13T14:33:01Z MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect Gauden, P. Terzyk, A. Furmaniak, S. Wloch, J. Kowalczyk, Poitr Zielinski, W. activated carbon paracetamol phenol adsorption from solution molecular dynamics simulation kinetics benzene The results of systematic studies of organics adsorption from aqueous solutions (at the neutralpH level) in a system of slit-like carbon pores having different sizes and oxygen groups located at the pore mouth are reported. Using molecular dynamics simulations (GROMACSpackage) the properties of adsorbent–adsorbate (benzene, phenol or paracetamol) as well as adsorbent–water systems are discussed. After the introduction of surface oxygen functionalities, adsorption of organic compounds decreases (in accordance with experimental data) and this is caused by the accumulation of water molecules at pore entrances. The pore blocking effect decreases with the diameter of slits and practically vanishes for widths larger than approx. 0.68 nm. We observed the increase in phenol adsorption with the rise in temperature. Moreover, adsorbed molecules occupy the external surface of the slit pores (the entrances) in the case of oxidized adsorbents. Among the studied molecules benzene, phenol and paracetamol prefer an almost flat orientation and with the rise in the pore width the number of molecules oriented in parallel decreases. The decrease or increase in temperature (with respect to 298 K) leads to insignificant changes of angular orientation of adsorbed molecules. 2014 Journal Article http://hdl.handle.net/20.500.11937/3841 10.1088/0953-8984/26/5/055008 Institute of Physics Publishing Ltd. restricted |
| spellingShingle | activated carbon paracetamol phenol adsorption from solution molecular dynamics simulation kinetics benzene Gauden, P. Terzyk, A. Furmaniak, S. Wloch, J. Kowalczyk, Poitr Zielinski, W. MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect |
| title | MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect |
| title_full | MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect |
| title_fullStr | MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect |
| title_full_unstemmed | MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect |
| title_short | MD simulation of organics adsorption from aqueous solution in carbon slit-like pores. Foundations of the pore blocking effect |
| title_sort | md simulation of organics adsorption from aqueous solution in carbon slit-like pores. foundations of the pore blocking effect |
| topic | activated carbon paracetamol phenol adsorption from solution molecular dynamics simulation kinetics benzene |
| url | http://hdl.handle.net/20.500.11937/3841 |