dorsal/arxiv
View SchemaStability of Ca-montmorillonite hydrates: A computer simulation study
| Authors | G. Odriozola, J. F. Aguilar |
|---|---|
| Categories | |
| ArXiv ID | physics/0510158 |
| URL | https://arxiv.org/abs/physics/0510158 |
| DOI | 10.1063/1.2087447 |
Abstract
Classic simulations are used to study interlayer structure, swelling curves, and stability of Ca-montmorillonite hydrates. For this purpose, NPzzT$ and MuPzzT ensembles are sampled for ground level and given burial conditions. For ground level conditions, a double layer hydrate having 15.0 A of basal spacing is the predominant state for relative vapor pressures (p/po) ranging in 0.6-1.0. A triple hydrate counting on 17.9 A of interlaminar distance was also found stable for p/po=1.0. For low vapor pressures, the system may produce a less hydrated but still double layer state with 13.5 A or even a single layer hydrate with 12.2 A of interlaminar distance. This depends on the established initial conditions. On the other hand, the effect of burial conditions is two sided. It was found that it enhances dehydration for all vapor pressures except for saturation, where swelling is promoted.
{
"annotation_id": "edc6a2e6-ecbb-406d-98ca-ed20be49bf8b",
"date_created": "2026-03-02T18:01:03.482000Z",
"date_modified": "2026-03-02T18:01:03.482000Z",
"file_hash": "f81eb797192d2e8d7650801d343dd173bd207b74459402932ba014233a5e7aa2",
"private": false,
"record": {
"abstract": "Classic simulations are used to study interlayer structure, swelling curves,\nand stability of Ca-montmorillonite hydrates. For this purpose, NPzzT$ and\nMuPzzT ensembles are sampled for ground level and given burial conditions. For\nground level conditions, a double layer hydrate having 15.0 A of basal spacing\nis the predominant state for relative vapor pressures (p/po) ranging in\n0.6-1.0. A triple hydrate counting on 17.9 A of interlaminar distance was also\nfound stable for p/po=1.0. For low vapor pressures, the system may produce a\nless hydrated but still double layer state with 13.5 A or even a single layer\nhydrate with 12.2 A of interlaminar distance. This depends on the established\ninitial conditions. On the other hand, the effect of burial conditions is two\nsided. It was found that it enhances dehydration for all vapor pressures except\nfor saturation, where swelling is promoted.",
"arxiv_id": "physics/0510158",
"authors": [
"G. Odriozola",
"J. F. Aguilar"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.2087447",
"title": "Stability of Ca-montmorillonite hydrates: A computer simulation study",
"url": "https://arxiv.org/abs/physics/0510158"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "cda224bc-06e3-498a-a31c-4ea4554486fd",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}