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An Efficient Way to Predict Water’s Phases
June 9, 2021•
ab initio calculations but at a much smaller computational cost.
L. Zhang
L. Zhang
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Given its familiarity, water is a surprisingly tricky substance to simulate. In addition to having liquid and gas phases, water adopts at least 14 distinct solid configurations in both molecular and ionic forms depending on the temperature and pressure. This complex phase space makes water an ideal testbed for theoretical models that predict material behaviors. Now, researchers have tested an efficient new model and found that it can predict all of water’s phases with an accuracy approaching that of much more computationally demanding techniques [1]. ....

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