(3hk) Computational-Accelerate Guided Design and Discovery of Novel Water Treatment Material

My research plan is driven by society reliable access to water, for which water treatment is key to ensure a sustainable and affordable water supply to meet societal needs. In the last decade raising of contaminants of emerging concern (CEC) such as residues of pharmaceuticals products,1,2 personal care products,3 pesticides,4,5 heavy metal,6,7 or radioactive8,9 contaminants has raised further challenges for water treatment strategies. The continuing increase in the world’s population, the aging of the actual water treatment infrastructure, and the changes in the water quality demands place new stresses in the removing of CEC from water during treatment processes.10 A number of nanotechnology applications provide the basis for developing the next generation of water purification systems. However, a broad implementation of these nanotechnologies requires a better understanding of nanomaterials performance under operational conditions. That is, understand how water molecules influence (molecularly) the chemistry that occurs over the nanomaterial surfaces, including: 1) how water interacts with nanoparticle surfaces (forming a chemical bond or non-bonding interactions), 2) how water interacts with surface species (by hydrogen bond), and 3) whether water dissociates forming surface hydrogen and hydroxyl species. As well as the pH effects and the solubility behavior of ionic species (e.g., Li+, Na+, K+, Cs+, H3O+) remains open questions that hinder the rational design of water treatment materials.11,12

My research group vision is to generally implement “interaction free energy” terms into the computational tools used for rational water treatment materials design. The drive-in of water treatment technologies toward inexpensive alternatives demands that water treatment materials can be designed for effective operation in such environments. Hence, there is a critical need to identify how the interactions between aqueous phase molecules and contaminants on a particle surface influence the binding free energies. In the absence of such endeavors, rational design of water treatment materials will continue to be limited in its predictive powers, and water treatment technologies will continue to employ nonoptimal materials. For this propose, we will employ computational chemistry methods,13,14 to develop multiscale molecular modeling approaches (MSMMA) for the rationale design of materials that will address challenges in water treatment. The main goal is to provide computationally guided design, at a molecular level, to identify promising candidate materials for these proposes. The MSMMA provide detailed thermodynamic information, linked to the atomic material atomic structure, and guiding materials selection. Thus, by performing high throughput screening, for computer created materials, testing materials performance under operando conditions; and stablishing material’s structure properties vs. performance relationships, we can accelerate the identification of promising materials for specific water treatment challenges. One of the projects aims to identify the free energy contributions that hydrogen bonding has on interaction of different contaminants on different kind of bare and functionalized surfaces including as metals (e.g., Au15 or Ag16), metal alloys (e.g., Fe-Ni alloy17), and metal oxides surfaces (e.g., CuO,18 Fe2O3,19 TiO2,20 or ZnO21). Another project looks for stablish molecular models to describes the aqueous phase solubility and redox reaction for polynuclear actinide compounds clusters and colloids.

References

1. Patel, M. et al. Pharmaceuticals of emerging concern in aquatic systems: Chemistry, occurrence, effects, and removal methods. Chem. Rev. 119, 3510–3673 (2019).

2. De Andrade, J. R., Oliveira, M. F., Da Silva, M. G. C. & Vieira, M. G. A. Adsorption of Pharmaceuticals from Water and Wastewater Using Nonconventional Low-Cost Materials: A Review. Ind. Eng. Chem. Res. 57, 3103–3127 (2018).

3. Ortiz-Martínez, K., Vargas-Valentín, D. A. & Hernandez-Maldonado, A. J. Adsorption of contaminants of emerging concern from aqueous solutions using Cu2+ amino grafted SBA-15 mesoporous silica: Multicomponent and metabolites adsorption. Ind. Eng. Chem. Res. 57, 6426–6439 (2018).

4. Wolfand, J. M. et al. Occurrence of Urban-Use Pesticides and Management with Enhanced Stormwater Control Measures at the Watershed Scale. Environ. Sci. Technol. 53, 3634–3644 (2019).

5. Xu, C. et al. Occurrence, impact variables and potential risk of PPCPs and pesticides in a drinking water reservoir and related drinking water treatment plants in the Yangtze Estuary. Environ. Sci. Process. Impacts 20, 1030–1045 (2018).

6. Liu, C. et al. Direct/alternating current electrochemical method for removing and recovering heavy metal from water using graphene oxide electrode. ACS Nano 13, 6431–6437 (2019).

7. Fato, F. P., Li, D. W., Zhao, L. J., Qiu, K. & Long, Y. T. Simultaneous Removal of Multiple Heavy Metal Ions from River Water Using Ultrafine Mesoporous Magnetite Nanoparticles. ACS Omega 4, 7543–7549 (2019).

8. Bo, A. et al. Efficient Removal of Cationic and Anionic Radioactive Pollutants from Water Using Hydrotalcite- Based Getters. ACS Appl. Mater. Interfaces 8, 16503–16510 (2016).

9. Peruski, K. M., Maloubier, M., Kaplan, D. I., Almond, P. M. & Powell, B. A. Mobility of Aqueous and Colloidal Neptunium Species in Field Lysimeter Experiments. Environ. Sci. Technol. 52, 1963–1970 (2018).

10. Westerhoff, P., Boyer, T. & Linden, K. Emerging Water Technologies: Global Pressures Force Innovation toward Drinking Water Availability and Quality. Acc. Chem. Res. 52, 1146–1147 (2019).

11. Björneholm, O. et al. Water at Interfaces. Chem. Rev. 116, 7698–7726 (2016).

12. Hodgson, A. & Haq, S. Water adsorption and the wetting of metal surfaces. Surf. Sci. Rep. 64, 381–451 (2009).

13. Leach, A. R. Molecular Modelling: Principles and Applications. (Harlow, England, 2001).

14. Dasetty, S., Meza-Morales, P. J., Getman, R. B. & Sarupria, S. Simulations of interfacial processes: recent advances in force field development. Curr. Opin. Chem. Eng. 23, 138–145 (2019).

15. Okitsu, K., Mizukoshi, Y., Yamamoto, T. A., Maeda, Y. & Nagata, Y. Sonochemical synthesis of gold nanoparticles on chitosan. Mater. Lett. 61, 3429–3431 (2007).

16. Pinto, J. et al. Antibacterial Melamine Foams Decorated with in Situ Synthesized Silver Nanoparticles. ACS Appl. Mater. Interfaces 10, 16095–16104 (2018).

17. Ban, I., Drofenik, M. & Makovec, D. The synthesis of iron-nickel alloy nanoparticles using a reverse micelle technique. J. Magn. Magn. Mater. 307, 250–256 (2006).

18. Han, D., Yang, H., Zhu, C. & Wang, F. Controlled synthesis of CuO nanoparticles using TritonX-100-based water-in-oil reverse micelles. Powder Technol. 185, 286–290 (2008).

19. Takami, S. et al. Hydrothermal synthesis of surface-modified iron oxide nanoparticles. Mater. Lett. 61, 4769–4772 (2007).

20. Kitamura, Y. et al. Combustion synthesis of TiO2 nanoparticles as photocatalyst. Powder Technol. 176, 93–98 (2007).

21. Thareja, R. K. & Shukla, S. Synthesis and characterization of zinc oxide nanoparticles by laser ablation of zinc in liquid. Appl. Surf. Sci. 253, 8889–8895 (2007).