Abstract
We here give a numerical analysis method of a diffusion problem including sorption chemistry for bentonite clay. Bentonite predominantly consists of the microscopic smectitic clay minerals (mainly montmorillonite and beidellite). Physico-chemical properties of smectite clays such as diffusivity of chemical species and adsorptivity on surface of clay mineral are characterized by crystalline structure of hydrated smectite minerals. To obtain the microscopic properties of the hydrated smectite, the molecular behavior is analyzed by a molecular dynamic (MD) simulation. We understand at least two types of adsorption are formed on the smectite surface; outer sphere complex and inner sphere complex. The inner sphere complex occurs on the edge sites of clay minerals. The amount of mono-layer of cations on the edge surface is considered as the adsorptivity of smectite in the microscopic level. A multiscale homogenization analysis (HA) is applied to extend the microscopic characteristics of the hydrated smectite to the macroscopic behavior. The diffusion and adsorption of a radioactive specie, cesium (Cs), is introduced by this analysis. The calculated results appear to be acceptable.
| Original language | English |
|---|---|
| Pages (from-to) | 369-380 |
| Number of pages | 12 |
| Journal | Computational Mechanics |
| Volume | 37 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Mar 2006 |
| Externally published | Yes |
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Keywords
- Bentonite
- Cesium
- Diffusion
- Homogenization
- Hydrated smectite
- Micro-sorption
- Molecular dynamics
ASJC Scopus subject areas
- Mechanics of Materials
- Computational Mechanics
- Applied Mathematics
- Safety, Risk, Reliability and Quality
Cite this
Diffusion with micro-sorption in bentonite : Evaluation by molecular dynamics and homogenization analysis. / Prayongphan, Somchai; Ichikawa, Yasuaki; Kawamura, Katsuyuki; Suzuki, Satoru; Chae, Byung Gon.
In: Computational Mechanics, Vol. 37, No. 4, 03.2006, p. 369-380.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Diffusion with micro-sorption in bentonite
T2 - Evaluation by molecular dynamics and homogenization analysis
AU - Prayongphan, Somchai
AU - Ichikawa, Yasuaki
AU - Kawamura, Katsuyuki
AU - Suzuki, Satoru
AU - Chae, Byung Gon
PY - 2006/3
Y1 - 2006/3
N2 - We here give a numerical analysis method of a diffusion problem including sorption chemistry for bentonite clay. Bentonite predominantly consists of the microscopic smectitic clay minerals (mainly montmorillonite and beidellite). Physico-chemical properties of smectite clays such as diffusivity of chemical species and adsorptivity on surface of clay mineral are characterized by crystalline structure of hydrated smectite minerals. To obtain the microscopic properties of the hydrated smectite, the molecular behavior is analyzed by a molecular dynamic (MD) simulation. We understand at least two types of adsorption are formed on the smectite surface; outer sphere complex and inner sphere complex. The inner sphere complex occurs on the edge sites of clay minerals. The amount of mono-layer of cations on the edge surface is considered as the adsorptivity of smectite in the microscopic level. A multiscale homogenization analysis (HA) is applied to extend the microscopic characteristics of the hydrated smectite to the macroscopic behavior. The diffusion and adsorption of a radioactive specie, cesium (Cs), is introduced by this analysis. The calculated results appear to be acceptable.
AB - We here give a numerical analysis method of a diffusion problem including sorption chemistry for bentonite clay. Bentonite predominantly consists of the microscopic smectitic clay minerals (mainly montmorillonite and beidellite). Physico-chemical properties of smectite clays such as diffusivity of chemical species and adsorptivity on surface of clay mineral are characterized by crystalline structure of hydrated smectite minerals. To obtain the microscopic properties of the hydrated smectite, the molecular behavior is analyzed by a molecular dynamic (MD) simulation. We understand at least two types of adsorption are formed on the smectite surface; outer sphere complex and inner sphere complex. The inner sphere complex occurs on the edge sites of clay minerals. The amount of mono-layer of cations on the edge surface is considered as the adsorptivity of smectite in the microscopic level. A multiscale homogenization analysis (HA) is applied to extend the microscopic characteristics of the hydrated smectite to the macroscopic behavior. The diffusion and adsorption of a radioactive specie, cesium (Cs), is introduced by this analysis. The calculated results appear to be acceptable.
KW - Bentonite
KW - Cesium
KW - Diffusion
KW - Homogenization
KW - Hydrated smectite
KW - Micro-sorption
KW - Molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=29244439367&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=29244439367&partnerID=8YFLogxK
U2 - 10.1007/s00466-005-0676-3
DO - 10.1007/s00466-005-0676-3
M3 - Article
AN - SCOPUS:29244439367
VL - 37
SP - 369
EP - 380
JO - Computational Mechanics
JF - Computational Mechanics
SN - 0178-7675
IS - 4
ER -