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Nudged elastic band calculation of the binding potential for liquids at interfaces
The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an excess free energy per unit area that depends on the liquid fi...
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| Main Authors: | , , , , , |
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| Format: | Default Article |
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2017
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| Online Access: | https://hdl.handle.net/2134/25698 |
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| _version_ | 1818171121740021760 |
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| author | Oleg Buller Walter Tewes Andrew Archer Andreas Heuer Uwe Thiele Svetlana V. Gurevich |
| author_facet | Oleg Buller Walter Tewes Andrew Archer Andreas Heuer Uwe Thiele Svetlana V. Gurevich |
| author_sort | Oleg Buller (7161827) |
| collection | Figshare |
| description | The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an excess free energy per unit area that depends on the liquid film height $h$. Given a microscopic theory for the liquid, to determine $g(h)$ one must calculate the free energy for liquid films of any given value of $h$; i.e. one needs to create and analyze out-of-equilibrium states, since at equilibrium there is a unique value of $h$, specified by the temperature and chemical potential of the surrounding gas. Here we introduce a Nudged Elastic Band (NEB) approach to calculate $g(h)$ and illustrate the method by applying it in conjunction with a microscopic lattice density functional theory for the liquid. We show too that the NEB results are identical to those obtained with an established method based on using a fictitious additional potential to stabilize the non-equilibrium states. The advantages of the NEB approach are discussed. |
| format | Default Article |
| id | rr-article-9386990 |
| institution | Loughborough University |
| publishDate | 2017 |
| record_format | Figshare |
| spelling | rr-article-93869902017-07-10T00:00:00Z Nudged elastic band calculation of the binding potential for liquids at interfaces Oleg Buller (7161827) Walter Tewes (7161830) Andrew Archer (1258707) Andreas Heuer (295921) Uwe Thiele (1522597) Svetlana V. Gurevich (1522591) Other mathematical sciences not elsewhere classified Binding potential Wetting Interface Hamiltonian Mathematical Sciences not elsewhere classified The wetting behavior of a liquid on solid substrates is governed by the nature of the effective interaction between the liquid-gas and the solid-liquid interfaces, which is described by the binding or wetting potential $g(h)$ which is an excess free energy per unit area that depends on the liquid film height $h$. Given a microscopic theory for the liquid, to determine $g(h)$ one must calculate the free energy for liquid films of any given value of $h$; i.e. one needs to create and analyze out-of-equilibrium states, since at equilibrium there is a unique value of $h$, specified by the temperature and chemical potential of the surrounding gas. Here we introduce a Nudged Elastic Band (NEB) approach to calculate $g(h)$ and illustrate the method by applying it in conjunction with a microscopic lattice density functional theory for the liquid. We show too that the NEB results are identical to those obtained with an established method based on using a fictitious additional potential to stabilize the non-equilibrium states. The advantages of the NEB approach are discussed. 2017-07-10T00:00:00Z Text Journal contribution 2134/25698 https://figshare.com/articles/journal_contribution/Nudged_elastic_band_calculation_of_the_binding_potential_for_liquids_at_interfaces/9386990 CC BY-NC-ND 4.0 |
| spellingShingle | Other mathematical sciences not elsewhere classified Binding potential Wetting Interface Hamiltonian Mathematical Sciences not elsewhere classified Oleg Buller Walter Tewes Andrew Archer Andreas Heuer Uwe Thiele Svetlana V. Gurevich Nudged elastic band calculation of the binding potential for liquids at interfaces |
| title | Nudged elastic band calculation of the binding potential for liquids at interfaces |
| title_full | Nudged elastic band calculation of the binding potential for liquids at interfaces |
| title_fullStr | Nudged elastic band calculation of the binding potential for liquids at interfaces |
| title_full_unstemmed | Nudged elastic band calculation of the binding potential for liquids at interfaces |
| title_short | Nudged elastic band calculation of the binding potential for liquids at interfaces |
| title_sort | nudged elastic band calculation of the binding potential for liquids at interfaces |
| topic | Other mathematical sciences not elsewhere classified Binding potential Wetting Interface Hamiltonian Mathematical Sciences not elsewhere classified |
| url | https://hdl.handle.net/2134/25698 |