Adsorption of phosphate on montmorillonite by

molecular dynamics: effect of salt and d-spacing.

1K.I., García, 2G.R., Quezada, 3P.G. Toledo, 4J.L., Arumí

1Facultad de Ciencias Ambientales and Centro EULA, Universidad de Concepción, Concepción 4030000, Chile, e-mail: kariengarcia@udec.cl ;
2Depto. de Ingeniería Maderas, Universidad del Bio-Bio, Concepción, Chile, 4030000, e-mail: grquezada@ubiobio.cl;
3Depto. de Ingeniería Química, Universidad de Concepción, Concepción, Chile, 4030000, e-mail: petoledo@udec.cl;
4Water Resources Department, Universidad de Concepción, Vicente Méndez 595, Chillán 3780000, Chile, e-mail: jarumi@udec.cl ;

Introduction
• Phosphate is the main pollutant in the eutrophication of water bodies.
• Clays are known to adsorb and absorb several molecules on their surface.
• Montmorillonite is a swell type of clays that can be used to adsorb phosphate
Montmorillonite
Eutrophication
Methodology
• Computer simulation was done in Gromacs 2021.3 software.
• The system is modeled in a periodic box of (Lx, Ly, Lz )=( 6.21, 4d001, 10.0 ) nm3
• The d001 was changed to 1.5, 1.75, and 2 nm (see figure).
• The d010 was changed to 1.8 and 3.6 nm (see figure).
structure • The phosphate concentration was fixed at 0.2 M
• At pH 7 two species of phosphate are present: H2PO4− and HPO4=
• Parameters of montmorillonite, phosphate, and ions are from previous works [1,2]
• The simulation was done at a temperature of 25°C and 1 bar of pressure.
• Salt concentration of NaCl is vary at 0.006, 0.06 and 0.6 M.

In this work we use computer simulation to model phosphate adsorption on

montmorillonite Adsorbed
d010 zone

System
representation d001

Absorbed
Adsorption results zone Absorption results
Results show that d010= 1.8 are greater than d010=3.6 nm. Results show that absorption at d010= 1.8 are smaller than
Also, the salt effect increases adsorption, whereas d010=3.6 nm. The salt effect increases adsorption and
increasing d001 length decreases adsorption. increasing d001 length increase absorption.
3.0 3.0 0.5 0.5
Absorption [nm ]
Absorption [nm ]
Adsorption [nm ]

2
Adsorption [nm ]

2
2

HPO4 H2PO4 HPO4

2

2.5 0.006 H2PO4 2.5 0.4 0.4

0.06
2.0 0.6 d010=1.8 2.0 d010=1.8 0.3 d010=1.8 0.3 d010=1.8
1.5 1.5
0.2 0.2
1.0 1.0
0.5 0.1 0.1
0.5
0.0 0.0 0.0 0.0
1.50 1.75 2.00 1.50 1.75 2.00 1.50 1.75 2.00 1.50 1.75 2.00
d001 d001 d001 d001

3.0 3.0 0.5 0.5

Absorption [nm ]
Absorption [nm ]

2
Adsorption [nm ]
Adsorption [nm ]

2
2
2

2.5 0.006 H2PO4 2.5 HPO4 0.4 H2PO4 0.4 HPO4

0.06
2.0 0.6
d010=3.6 2.0 d010=3.6 0.3 d010=3.6 0.3 d010=3.6
1.5 1.5
0.2 0.2
1.0 1.0
0.1 0.1
0.5 0.5
0.0 0.0 0.0 0.0
1.50 1.75 2.00 1.50 1.75 2.00 1.50 1.75 2.00 1.50 1.75 2.00
d001 d001 d001 d001

Conclusion
• The results indicate that adsorption is mainly affected by the salt • The absorbed results show that the phosphate increases his
presence and little in the d001 spacing. Phosphate adsorbs form ion adsorption by increasing the d001 gap and also increasing the d010
bridges with surface that are hindered by increasing the d001 length
spacing. • Montmorillonite has the potential to adsorb and absorb phosphate
and be a candidate to remediate eutrophication.
References
[1] García, K. I., Quezada, G. R., Arumí, J. L., Urrutia, R., & Toledo, P. G. (2021). Adsorption of
phosphate ions on the basal and edge surfaces of kaolinite in low salt aqueous solutions using
molecular dynamics simulations. The Journal of Physical Chemistry C, 125(38), 21179-21190.
[2] Quezada, G. R., Piceros, E., Robles, P., Moraga, C., Gálvez, E., Nieto, S., & Jeldres, R. I.
(2021). Polyacrylic acid to improve flotation tailings management: Understanding the chemical
interactions through molecular dynamics. Metals, 11(6), 987.

Acknowledgements: CRHIAM Project ANID/FONDAP 15130015, 2013-2023