A theoretical study of swelling and shrinking of hydrated Wyoming montmorillonite
Source abstract
Abstract
Abstract Monte Carlo molecular modelling simulations were performed to investigate the swelling and shrinking behaviour of hydrated Wyoming-type montmorillonite (MMT) including different counterions. MCY, TIP4P, and SPC/E water and potential models were employed to Li- and Na-montmorillonite. The simulation data with the SPC/E water model fitted the experimental swelling curves. The agreement between our results and available experimental and/or preceding theoretical results allow us to predict the swelling and shrinking behaviour of MMT including other cations such as some heavy metal ions (Ni 2+ , Zn 2+ and Pb 2+ ). The hysteresis between swelling and shrinking is due to the different mechanism of adsorption and desorption by breaking and re-formation of hydrogen bonds between the water molecules.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Clay minerals and soil interactions · Zeolite Catalysis and Synthesis · Concrete and Cement Materials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (27)
Show source-provided references
1. Allen · 1989
2. Berend · 1991
3. The missing term in effective pair potentials10.1021/j100308a038 ↗
4. Bergaya · 2006
5. Molecular modeling of clay hydration: a study of hysteresis loops in the swelling curves of sodium montmorillonites10.1021/la00012a008 ↗
6. Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: understanding the role of potassium as a clay swelling inhibitor10.1021/ja00155a025 ↗
7. Structures and mineralogy of clay minerals
8. Brindley · 1980
9. Mechanism of adsorption and desorption of water vapor by homoionic montmorillonite. 1. The sodium-exchanged form10.1021/la00047a025 ↗
10. Computer simulation of interlayer molecular structure in sodium montmorillonite hydrates10.1021/la00007a064 ↗
11. Monte Carlo and molecular dynamics simulations of interfacial structure in lithium-montmorillonite hydrates10.1021/la9603176 ↗
12. Free energy of association of the K+:18-crown-6 complex in water: a new molecular dynamics study10.1021/j100001a011 ↗
13. The water dimer potential surface
14. Changes in the properties of a montmorillonite-water system during the adsorption and desorption of water: hysteresis10.1346/CCMN.1990.0380504 ↗
15. Comparison of simple potential functions for simulating liquid water10.1063/1.445869 ↗
16. Water vapor isotherms and heat of immersion of na/ca-montmorillonite systems: I, homoionic clay10.1346/CCMN.1975.0230305 ↗
17. Solvent structure, dynamics, and ion mobility in aqueous solutions at 25 c10.1021/jp980642x ↗
18. Ci study of the water dimer potential surface10.1063/1.432402 ↗
19. Adsorption of water vapor by montmorillonite. I. Heat of desorption and application of bet theory10.1021/ja01126a001 ↗
20. Neilson · 1986
21. Monte Carlo simulation of total radial distribution functions for interlayer water in Li-, Na-, and K-montmorillonite hydrates10.1021/jp993017g ↗
22. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations10.1021/ja00051a040 ↗
23. Skipper · 1996
24. Monte Carlo simulation of interlayer molecular structure in swelling clay minerals; 1, methodology10.1346/CCMN.1995.0430303 ↗
25. Molecular computer simulations of the swelling properties and interlayer structure of cesium montmorillonite10.1021/la980015z ↗
26. Swelling and structural organization of saponite10.1346/CCMN.1975.0230101 ↗
27. Free energy, energy, and entropy of swelling in Cs-, Na-, and Sr-montmorillonite clays10.1063/1.1648013 ↗