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Updated: Jun 25, 2026

A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
Published on: August 18, 2022
Hydroxide trapped in the interior of ice: a computational study
Lukasz Cwiklik1, Victoria Buch
1Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel. lukasz@fh.huji.ac.il
A novel "off-the-lattice" configuration for hydroxide impurities in ice is proposed. This arrangement explains the low proton activity observed in hydroxide-rich ice systems during isotopic exchange experiments.
Area of Science:
- Physical Chemistry
- Materials Science
- Solid-State Physics
Background:
- Hydroxide impurities in ice can influence its physical and chemical properties.
- Understanding impurity behavior is crucial for various applications, including atmospheric science and glaciology.
- Previous models did not fully explain the observed proton activity in hydroxide-rich ice.
Purpose of the Study:
- To propose a new structural configuration for hydroxide impurities in ice.
- To explain the low proton activity observed in hydroxide-rich ice systems.
- To provide a molecular-level understanding of hydroxide-ice interactions.
Main Methods:
- Computational modeling of ice structures with hydroxide impurities.
- Analysis of hydrogen bonding networks within the ice lattice.
- Comparison of proposed configuration with experimental observations, such as isotopic exchange.
Main Results:
- A stable "off-the-lattice" configuration for hydroxide (OH-) was identified.
- In this configuration, OH- accepts four hydrogen bonds and donates none.
- The H atom points towards a cavity, preventing hydrogen bond donation.
Conclusions:
- The proposed "off-the-lattice" configuration accounts for the low proton activity in hydroxide-rich ice.
- This finding offers a new perspective on impurity behavior in crystalline water.
- The model provides a basis for further investigations into ice physics and chemistry.
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