Structure and Ultrafast X-ray Diffraction of the Hydrated Metaphosphate.
Ming ZhangSizhe LiHanwei YangGaoxing SongChengyin WuZheng LiPublished in: The journal of physical chemistry. A (2024)
We study the pathway of metaphosphate hydration when a metaphosphate anion is dissolved in liquid water with an explicit water model. For this purpose, we propose a sequential Monte Carlo algorithm incorporated with the ab initio quantum mechanics/molecular mechanics (QM/MM) method, which can reduce the amount of ab initio QM/MM sampling while retaining the accuracy of the simulation. We demonstrate the numerical calculation of the standard enthalpy change for the successive addition reaction PO 3 - ·2H 2 O + H 2 O ⇌ PO 3 - ·3H 2 O in the liquid phase, which helps to clarify the hydration pathway of the metaphosphate. With the obtained hydrated structure of the metaphosphate anion, we perform ab initio calculations for its relaxation dynamics upon vibrational excitation and characterize the energy transfer process in solution with simulated ultrafast X-ray diffraction signals, which can be experimentally implemented with X-ray free-electron lasers.
Keyphrases
- energy transfer
- monte carlo
- electron microscopy
- ionic liquid
- high resolution
- dual energy
- quantum dots
- machine learning
- molecular dynamics
- computed tomography
- single molecule
- density functional theory
- molecular dynamics simulations
- crystal structure
- magnetic resonance imaging
- magnetic resonance
- mass spectrometry
- organic matter