A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics
Montmorillonite is the main mineral source for the swelling and shrinking of expansive soils. The macroscopic phenomena of soil are affected by the action of deep-level nanosized minerals. In order to illustrate the nanoscale mechanism from the molecular level, a combination of Monte Carlo and molec...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2021-01-01
|
| Series: | Geofluids |
| Online Access: | http://dx.doi.org/10.1155/2021/1038205 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832561564550430720 |
|---|---|
| author | Kaiwen Tong Jianhua Guo Shanxiong Chen Fei Yu Shichang Li Zhangjun Dai |
| author_facet | Kaiwen Tong Jianhua Guo Shanxiong Chen Fei Yu Shichang Li Zhangjun Dai |
| author_sort | Kaiwen Tong |
| collection | DOAJ |
| description | Montmorillonite is the main mineral source for the swelling and shrinking of expansive soils. The macroscopic phenomena of soil are affected by the action of deep-level nanosized minerals. In order to illustrate the nanoscale mechanism from the molecular level, a combination of Monte Carlo and molecular dynamics was used to explore the swelling and shrinking characteristics of montmorillonite. The results showed that the basal spacing, free swelling ratio, and void ratio were positively correlated with water content but were inversely proportional to the change of CEC. The hysteresis phenomena of swelling and shrinking were the most significant at a water content of 40%. Compared with the expansive soil, the nanoscale shrinkage curve of montmorillonite also included three stages of normal shrinkage, residual shrinkage, and no shrinkage. The relative concentration of water molecules conveyed information such as the thickness and position of the hydration film and explained the difference in swelling and shrinking caused by the above variables. The changes in the number and length of hydrogen bonds revealed the order of formation and the process of destruction of hydrogen bonds during the reaction. The similarity of the trends between the basal spacing, binding energy, and the number of hydrogen bonds indicated that the swelling and shrinking of the crystal layer are a reflection of the molecular interaction, and the hydrogen bonding is particularly critical. |
| format | Article |
| id | doaj-art-5a9c4286aca94173a94c80924d801ad5 |
| institution | Kabale University |
| issn | 1468-8115 1468-8123 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Geofluids |
| spelling | doaj-art-5a9c4286aca94173a94c80924d801ad52025-02-03T01:24:43ZengWileyGeofluids1468-81151468-81232021-01-01202110.1155/2021/10382051038205A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular DynamicsKaiwen Tong0Jianhua Guo1Shanxiong Chen2Fei Yu3Shichang Li4Zhangjun Dai5State Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, ChinaState Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, ChinaState Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, ChinaState Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, ChinaState Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, ChinaState Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, ChinaMontmorillonite is the main mineral source for the swelling and shrinking of expansive soils. The macroscopic phenomena of soil are affected by the action of deep-level nanosized minerals. In order to illustrate the nanoscale mechanism from the molecular level, a combination of Monte Carlo and molecular dynamics was used to explore the swelling and shrinking characteristics of montmorillonite. The results showed that the basal spacing, free swelling ratio, and void ratio were positively correlated with water content but were inversely proportional to the change of CEC. The hysteresis phenomena of swelling and shrinking were the most significant at a water content of 40%. Compared with the expansive soil, the nanoscale shrinkage curve of montmorillonite also included three stages of normal shrinkage, residual shrinkage, and no shrinkage. The relative concentration of water molecules conveyed information such as the thickness and position of the hydration film and explained the difference in swelling and shrinking caused by the above variables. The changes in the number and length of hydrogen bonds revealed the order of formation and the process of destruction of hydrogen bonds during the reaction. The similarity of the trends between the basal spacing, binding energy, and the number of hydrogen bonds indicated that the swelling and shrinking of the crystal layer are a reflection of the molecular interaction, and the hydrogen bonding is particularly critical.http://dx.doi.org/10.1155/2021/1038205 |
| spellingShingle | Kaiwen Tong Jianhua Guo Shanxiong Chen Fei Yu Shichang Li Zhangjun Dai A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics Geofluids |
| title | A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics |
| title_full | A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics |
| title_fullStr | A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics |
| title_full_unstemmed | A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics |
| title_short | A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics |
| title_sort | simulation study on the swelling and shrinking behaviors of nanosized montmorillonite based on monte carlo and molecular dynamics |
| url | http://dx.doi.org/10.1155/2021/1038205 |
| work_keys_str_mv | AT kaiwentong asimulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT jianhuaguo asimulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT shanxiongchen asimulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT feiyu asimulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT shichangli asimulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT zhangjundai asimulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT kaiwentong simulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT jianhuaguo simulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT shanxiongchen simulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT feiyu simulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT shichangli simulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics AT zhangjundai simulationstudyontheswellingandshrinkingbehaviorsofnanosizedmontmorillonitebasedonmontecarloandmoleculardynamics |