The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials
We introduce the concept of Potential of Mean Force, PMF, as a way to implement upscaling modeling from the nano-scale to micron-scale. A PMF is a free energy function representing in an effective way the interactions between objects (cement hydrates, clay platelets, etc.) at thermodynamics conditio...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2017-01-01
|
| Series: | EPJ Web of Conferences |
| Online Access: | https://doi.org/10.1051/epjconf/201714001009 |
| _version_ | 1818742920007647232 |
|---|---|
| author | Ioannidou Katerina Carrier Benoit Vandamme Matthieu Pellenq Roland |
| author_facet | Ioannidou Katerina Carrier Benoit Vandamme Matthieu Pellenq Roland |
| author_sort | Ioannidou Katerina |
| collection | DOAJ |
| description | We introduce the concept of Potential of Mean Force, PMF, as a way to implement upscaling modeling from the nano-scale to micron-scale. A PMF is a free energy function representing in an effective way the interactions between objects (cement hydrates, clay platelets, etc.) at thermodynamics conditions. The PMF is therefore the key piece of information allowing to coarse-grained Physical-Chemistry information in a meso-scale model formulation. The use of PMF offers a huge computational advantage as it allows a straight up-scaling to the meso-scale while keeping essential interactions information that are the hallmark of Physical-Chemistry processes. Such a coarse-grained modeling integrates atomistic response into inter-particle potentials that fully propagate molecular scale information all the way to the meso-scale. |
| first_indexed | 2024-12-18T02:20:10Z |
| format | Article |
| id | doaj.art-e58e16c545c84087ba58922ebd97ea4f |
| institution | Directory Open Access Journal |
| issn | 2100-014X |
| language | English |
| last_indexed | 2024-12-18T02:20:10Z |
| publishDate | 2017-01-01 |
| publisher | EDP Sciences |
| record_format | Article |
| series | EPJ Web of Conferences |
| spelling | doaj.art-e58e16c545c84087ba58922ebd97ea4f2022-12-21T21:24:15ZengEDP SciencesEPJ Web of Conferences2100-014X2017-01-011400100910.1051/epjconf/201714001009epjconf170311The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materialsIoannidou KaterinaCarrier Benoit0Vandamme Matthieu1Pellenq RolandLaboratoire Navier, Université Paris-Est, CNRS, ENPC, IFSTTARLaboratoire Navier, Université Paris-Est, CNRS, ENPC, IFSTTARWe introduce the concept of Potential of Mean Force, PMF, as a way to implement upscaling modeling from the nano-scale to micron-scale. A PMF is a free energy function representing in an effective way the interactions between objects (cement hydrates, clay platelets, etc.) at thermodynamics conditions. The PMF is therefore the key piece of information allowing to coarse-grained Physical-Chemistry information in a meso-scale model formulation. The use of PMF offers a huge computational advantage as it allows a straight up-scaling to the meso-scale while keeping essential interactions information that are the hallmark of Physical-Chemistry processes. Such a coarse-grained modeling integrates atomistic response into inter-particle potentials that fully propagate molecular scale information all the way to the meso-scale.https://doi.org/10.1051/epjconf/201714001009 |
| spellingShingle | Ioannidou Katerina Carrier Benoit Vandamme Matthieu Pellenq Roland The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials EPJ Web of Conferences |
| title | The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials |
| title_full | The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials |
| title_fullStr | The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials |
| title_full_unstemmed | The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials |
| title_short | The Potential of Mean Force concept for bridging (length and time) scales in the modeling of complex porous materials |
| title_sort | potential of mean force concept for bridging length and time scales in the modeling of complex porous materials |
| url | https://doi.org/10.1051/epjconf/201714001009 |
| work_keys_str_mv | AT ioannidoukaterina thepotentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT carrierbenoit thepotentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT vandammematthieu thepotentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT pellenqroland thepotentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT ioannidoukaterina potentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT carrierbenoit potentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT vandammematthieu potentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials AT pellenqroland potentialofmeanforceconceptforbridginglengthandtimescalesinthemodelingofcomplexporousmaterials |