Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface
The polarized interface between two immiscible liquids plays a central role in many technological processes. In particular, for electroanalytical and ion extraction applications, an external electric field is typically used to selectively induce the transfer of ionic species across the interfaces. G...
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| Format: | Journal Article |
| Language: | English |
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AMER INST PHYSICS
2020
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| Subjects: | |
| Online Access: | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/84791 |
| _version_ | 1848764688668557312 |
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| author | Raiteri, Paolo Kraus, Peter Gale, Julian |
| author_facet | Raiteri, Paolo Kraus, Peter Gale, Julian |
| author_sort | Raiteri, Paolo |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The polarized interface between two immiscible liquids plays a central role in many technological processes. In particular, for electroanalytical and ion extraction applications, an external electric field is typically used to selectively induce the transfer of ionic species across the interfaces. Given that it is experimentally challenging to obtain an atomistic insight into the ion transfer process and the structure of liquid-liquid interfaces, atomistic simulations have often been used to fill this knowledge gap. However, due to the long-range nature of the electrostatic interactions and the use of 3D periodic boundary conditions, the use of external electric fields in molecular dynamics simulations requires special care. Here, we show how the simulation setup affects the dielectric response of the materials and demonstrate how by a careful design of the system it is possible to obtain the correct electric field on both sides of a liquid-liquid interface when using standard 3D Ewald summation methods. In order to prove the robustness of our approach, we ran extensive molecular dynamics simulations with a rigid-ion and polarizable force field of the water/1,2-dichloroethane interface in the presence of weak external electric fields. |
| first_indexed | 2025-11-14T11:23:20Z |
| format | Journal Article |
| id | curtin-20.500.11937-84791 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T11:23:20Z |
| publishDate | 2020 |
| publisher | AMER INST PHYSICS |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-847912021-11-08T03:18:24Z Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface Raiteri, Paolo Kraus, Peter Gale, Julian Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics RARE-EARTH-ELEMENTS PARTICLE MESH EWALD BOUNDARY-CONDITIONS X-RAY VIBRATIONAL SPECTROSCOPY DIELECTRIC POLARIZATION DIFFUSION-COEFFICIENTS TRANSPORT-PROPERTIES ION DISTRIBUTIONS SURFACE-TENSION The polarized interface between two immiscible liquids plays a central role in many technological processes. In particular, for electroanalytical and ion extraction applications, an external electric field is typically used to selectively induce the transfer of ionic species across the interfaces. Given that it is experimentally challenging to obtain an atomistic insight into the ion transfer process and the structure of liquid-liquid interfaces, atomistic simulations have often been used to fill this knowledge gap. However, due to the long-range nature of the electrostatic interactions and the use of 3D periodic boundary conditions, the use of external electric fields in molecular dynamics simulations requires special care. Here, we show how the simulation setup affects the dielectric response of the materials and demonstrate how by a careful design of the system it is possible to obtain the correct electric field on both sides of a liquid-liquid interface when using standard 3D Ewald summation methods. In order to prove the robustness of our approach, we ran extensive molecular dynamics simulations with a rigid-ion and polarizable force field of the water/1,2-dichloroethane interface in the presence of weak external electric fields. 2020 Journal Article http://hdl.handle.net/20.500.11937/84791 10.1063/5.0027876 English http://purl.org/au-research/grants/arc/FL180100087 AMER INST PHYSICS fulltext |
| spellingShingle | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics RARE-EARTH-ELEMENTS PARTICLE MESH EWALD BOUNDARY-CONDITIONS X-RAY VIBRATIONAL SPECTROSCOPY DIELECTRIC POLARIZATION DIFFUSION-COEFFICIENTS TRANSPORT-PROPERTIES ION DISTRIBUTIONS SURFACE-TENSION Raiteri, Paolo Kraus, Peter Gale, Julian Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface |
| title | Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface |
| title_full | Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface |
| title_fullStr | Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface |
| title_full_unstemmed | Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface |
| title_short | Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface |
| title_sort | molecular dynamics simulations of liquid-liquid interfaces in an electric field: the water-1,2-dichloroethane interface |
| topic | Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics RARE-EARTH-ELEMENTS PARTICLE MESH EWALD BOUNDARY-CONDITIONS X-RAY VIBRATIONAL SPECTROSCOPY DIELECTRIC POLARIZATION DIFFUSION-COEFFICIENTS TRANSPORT-PROPERTIES ION DISTRIBUTIONS SURFACE-TENSION |
| url | http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/84791 |