Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water m...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Institute for Condensed Matter Physics
2022-12-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.25.44201 |
| _version_ | 1828084331846828032 |
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| author | M. Aguilar H. Dominguez O. Pizio |
| author_facet | M. Aguilar H. Dominguez O. Pizio |
| author_sort | M. Aguilar |
| collection | DOAJ |
| description | We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water model are considered. The excess mixing volume and the apparent molar volumes of the species are reported. We have established that the P1-TIP4P-2005 model for the mixture provides a very good description of the location of the minimum of apparent molar volume for DMSO species indicating the anomaly. Most important is that the temperature interval where the hydrophobic effect exists, is correctly captured with this modelling, in contrast to the P2-TIP4P-2005 model. |
| first_indexed | 2024-04-11T04:22:19Z |
| format | Article |
| id | doaj.art-000c496802d94c4a98b0d95a0cc89d84 |
| institution | Directory Open Access Journal |
| issn | 1607-324X 2224-9079 |
| language | English |
| last_indexed | 2024-04-11T04:22:19Z |
| publishDate | 2022-12-01 |
| publisher | Institute for Condensed Matter Physics |
| record_format | Article |
| series | Condensed Matter Physics |
| spelling | doaj.art-000c496802d94c4a98b0d95a0cc89d842022-12-30T09:12:25ZengInstitute for Condensed Matter PhysicsCondensed Matter Physics1607-324X2224-90792022-12-012544420110.5488/CMP.25.44201Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulationsM. AguilarH. DominguezO. PizioWe have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water model are considered. The excess mixing volume and the apparent molar volumes of the species are reported. We have established that the P1-TIP4P-2005 model for the mixture provides a very good description of the location of the minimum of apparent molar volume for DMSO species indicating the anomaly. Most important is that the temperature interval where the hydrophobic effect exists, is correctly captured with this modelling, in contrast to the P2-TIP4P-2005 model.https://doi.org/10.5488/CMP.25.44201molecular dynamicswater-dimethylsolfoxide mixturesapparent molar volume |
| spellingShingle | M. Aguilar H. Dominguez O. Pizio Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations Condensed Matter Physics molecular dynamics water-dimethylsolfoxide mixtures apparent molar volume |
| title | Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations |
| title_full | Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations |
| title_fullStr | Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations |
| title_full_unstemmed | Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations |
| title_short | Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations |
| title_sort | apparent molar volume anomaly in water dimethyl sulfoxide liquid mixtures molecular dynamics computer simulations |
| topic | molecular dynamics water-dimethylsolfoxide mixtures apparent molar volume |
| url | https://doi.org/10.5488/CMP.25.44201 |
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