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Abstract <p>The paper presents a molecular dynamics simulation of a three-dimensional fully silicified form of mordenite filled with a mixture of water and glycerol molecules at five different component ratios (20:1, 8:1, 4:1, 2:1, and the fully hydrated form). For comparative analysis, bulk phases of these mixtures are simulated with the same molecule ratios. Based on the simulation data, radial distribution functions between water atoms and glycerol molecules are calculated and changes in the local ordering of guest molecules in mordenite pores are described. The effect of spatial constraints on the conformations of the glycerol molecule and on translational and rotational mobilities of the mixture components are considered in detail.</p>

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Local Ordering and Mobility of Water–Glycerol Mixture Components in the Microporous Mordenite According to the Molecular Dynamics Simulation Data

  • 期刊论文

  • 发表日期：

    2025年3月28日

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  • A. V. Egorov,
  • M. I. Egorova,
  • D. A. Mizyulin,
  • M. G. Shelyapina

摘要

Abstract

The paper presents a molecular dynamics simulation of a three-dimensional fully silicified form of mordenite filled with a mixture of water and glycerol molecules at five different component ratios (20:1, 8:1, 4:1, 2:1, and the fully hydrated form). For comparative analysis, bulk phases of these mixtures are simulated with the same molecule ratios. Based on the simulation data, radial distribution functions between water atoms and glycerol molecules are calculated and changes in the local ordering of guest molecules in mordenite pores are described. The effect of spatial constraints on the conformations of the glycerol molecule and on translational and rotational mobilities of the mixture components are considered in detail.