dorsal/arxiv
View SchemaNa-montmorillonite hydrates under ethane rich reservoirs: NPzzT and MuPzzT simulations
| Authors | G. Odriozola, J. F. Aguilar, J. López-Lemus |
|---|---|
| Categories | |
| ArXiv ID | physics/0511094 |
| URL | https://arxiv.org/abs/physics/0511094 |
Abstract
Na-montmorillonite hydrates in presence of ethane molecules are studied by means of hybrid Monte Carlo simulations in the NPzzT and MuPzzT ensembles. The NPzzT ensemble allows us to study the interlaminar distance as a function of water and ethane content. These data show clear plateaus for lower ethane contents and mainly for water contents consistent with the formation of a single water layer. In addition, from this ensemble the structure for some of these interlaminar compositions were analyzed. For systems containing few ethane molecules and water enough to complete a single layer, it was observed that ethane mainly situates close to the interlayer midplane and adopts a nearly parallel arrangement to the clay surface. On the other hand, the MuPzzT ensemble allows us to determine the interlaminar distance and water-ethane content for any specific reservoir. Here, some important findings are the following: the partial exchange of water by ethane molecules that enhances for decreasing the water vapor pressure; the obtention of a practically constant interlaminar space distance as a function of the water vapor pressure; the conservation of ion solvation shells; the enhancement of the water-ethane exchange for burial conditions; and finally, the incapability for a dehydrated clay mineral to swell in a dry and rich ethane atmosphere.
{
"annotation_id": "876dee4b-c073-4a97-b757-5702f5c34cc7",
"date_created": "2026-03-02T18:01:04.181000Z",
"date_modified": "2026-03-02T18:01:04.181000Z",
"file_hash": "56f58c330667967a78ff1426e6067df76a8e32a8aefb83e70c04aff5eb209372",
"private": false,
"record": {
"abstract": "Na-montmorillonite hydrates in presence of ethane molecules are studied by\nmeans of hybrid Monte Carlo simulations in the NPzzT and MuPzzT ensembles. The\nNPzzT ensemble allows us to study the interlaminar distance as a function of\nwater and ethane content. These data show clear plateaus for lower ethane\ncontents and mainly for water contents consistent with the formation of a\nsingle water layer. In addition, from this ensemble the structure for some of\nthese interlaminar compositions were analyzed. For systems containing few\nethane molecules and water enough to complete a single layer, it was observed\nthat ethane mainly situates close to the interlayer midplane and adopts a\nnearly parallel arrangement to the clay surface. On the other hand, the MuPzzT\nensemble allows us to determine the interlaminar distance and water-ethane\ncontent for any specific reservoir. Here, some important findings are the\nfollowing: the partial exchange of water by ethane molecules that enhances for\ndecreasing the water vapor pressure; the obtention of a practically constant\ninterlaminar space distance as a function of the water vapor pressure; the\nconservation of ion solvation shells; the enhancement of the water-ethane\nexchange for burial conditions; and finally, the incapability for a dehydrated\nclay mineral to swell in a dry and rich ethane atmosphere.",
"arxiv_id": "physics/0511094",
"authors": [
"G. Odriozola",
"J. F. Aguilar",
"J. L\u00f3pez-Lemus"
],
"categories": [
"physics.chem-ph"
],
"title": "Na-montmorillonite hydrates under ethane rich reservoirs: NPzzT and MuPzzT simulations",
"url": "https://arxiv.org/abs/physics/0511094"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "f570c5e3-77c2-4a14-abf1-16ac7a28ea79",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}