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Abstract Water/oxide interfaces are ubiquitous on earth and show significant influence on many chemical processes. For example, understanding water and solute adsorption as well as catalytic water splitting can help build better fuel cells and solar cells to overcome our looming energy crisis; the interaction between biomolecules and water/oxide interfaces is one hypothesis to explain the origin of life. However, knowledge in this area is still limited due to the difficulty of studying water/solid interfaces. As a result, research using increasingly sophisticated experimental techniques and computational simulations has been carried out in recent years. Although it is difficult for experimental techniques to provide detailed microscopic structural information, molecular dynamics (MD) simulations have satisfactory performance. In this review, we discuss classical and ab initio MD simulations of water/oxide interfaces. Generally, we are interested in the following questions: How do solid surfaces perturb interfacial water structure? How do interfacial water molecules and adsorbed solutes affect solid surfaces and how do interfacial environments affect solvent and solute behavior? Finally, we discuss progress in the application of neural network potential based MD simulations, which offer a promising future because this approach has already enabled ab initio level accuracy for very large systems and long trajectories. This article is categorized under:Theoretical and Physical Chemistry > SpectroscopyMolecular and Statistical Mechanics > Molecular InteractionsStructure and Mechanism > Molecular Structures
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This content will become publicly available on April 1, 2026
Gamifying water crisis management: A serious game for drinking water contamination emergency response
This paper presents a serious game that simulates a water crisis triggered by the spill of an unregulated chemical. The game includes five stakeholder roles representing a chemical manufacturer, resident, water treatment plant, environmental agency, and health department, in addition to a facilitator role. The game seeks to provide players with practical experience of the communication and collaboration needed among different stakeholders to prepare for and respond to water contamination emergencies. Initial findings from game sessions with 41 participants suggest that frequent, proactive, and transparent communication can expedite the decision-making process and resolve the crisis more effectively. The game results also reveal challenges in inter-organizational coordination and communication, highlighting the need for training and standardized communication terminologies and protocols.
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- Award ID(s):
- 2047199
- PAR ID:
- 10593346
- Editor(s):
- Joseph, Naveen
- Publisher / Repository:
- PLOS One
- Date Published:
- Journal Name:
- PLOS ONE
- Volume:
- 20
- Issue:
- 4
- ISSN:
- 1932-6203
- Page Range / eLocation ID:
- e0321210
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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