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Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement

  • Julian Geske , Michael Harrach , Lotta Heckmann , Robin Horstmann , Felix Klameth , Niels Müller , Elvira Pafong , Timothy Wohlfromm , Barbara Drossel and Michael Vogel EMAIL logo
Published/Copyright: June 12, 2018
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 232 Issue 7-8

Abstract

Aqueous systems are omnipresent in nature and technology. They show complex behaviors, which often originate in the existence of hydrogen-bond networks. Prominent examples are the anomalies of water and the non-ideal behaviors of aqueous solutions. The phenomenology becomes even richer when aqueous liquids are subject to confinement. To this day, many properties of water and its mixtures, in particular, under confinement, are not understood. In recent years, molecular dynamics simulations developed into a powerful tool to improve our knowledge in this field. Here, our simulation results for water and aqueous mixtures in the bulk and in various confinements are reviewed and some new simulation data are added to improve our knowledge about the role of interfaces. Moreover, findings for water are compared with results for silica, exploiting that both systems form tetrahedral networks.

Keywords: aqueous mixtures; confinement; hydrogen bonds; molecular dynamics simulations; silica; water

Acknowledgement

We thank the Deutsche Forschungsgemeinschaft (DFG) for funding in the framework of Forschergruppe 1583 through grants Dr-300/11-1/2 and Vo-905/9-1/2.

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Received: 2017-09-29
Accepted: 2018-01-29
Published Online: 2018-06-12
Published in Print: 2018-07-26

©2018 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Editorial: Molecules in Prison
  4. Properties of Hydrogen-Bonded Liquids at Interfaces
  5. Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)
  6. Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity
  7. A Combined Solid-State NMR, Dielectric Spectroscopy and Calorimetric Study of Water in Lowly Hydrated MCM-41 Samples
  8. Triplet Solvation Dynamics of Hydrogen Bonding Liquids in Confinement
  9. 2H NMR Studies on Water Dynamics in Functionalized Mesoporous Silica
  10. 2H NMR Studies on the Dynamics of Pure and Mixed Hydrogen-Bonded Liquids in Confinement
  11. Water/PEG Mixtures: Phase Behavior, Dynamics and Soft Confinement
  12. Effects of Cosolvents and Macromolecular Crowding on the Phase Transitions and Temperature-Pressure Stability of Chiral and Racemic Poly-Lysine
  13. Chemically Modified Silica Materials as Model Systems for the Characterization of Water-Surface Interactions
  14. Nanoscale Structuring in Confined Geometries using Atomic Layer Deposition: Conformal Coating and Nanocavity Formation
  15. Surface Enhanced DNP Assisted Solid-State NMR of Functionalized SiO2 Coated Polycarbonate Membranes
  16. Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement
  17. Monitoring the Process of Nanocavity Formation on a Monomolecular Level
  18. Elastin-like Peptide in Confinement: FT-IR and NMR T1 Relaxation Data
https://doi.org/10.1515/zpch-2017-1042
Keywords for this article
aqueous mixtures; confinement; hydrogen bonds; molecular dynamics simulations; silica; water

Articles in the same Issue

  1. Frontmatter
  2. Preface
  3. Editorial: Molecules in Prison
  4. Properties of Hydrogen-Bonded Liquids at Interfaces
  5. Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)
  6. Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity
  7. A Combined Solid-State NMR, Dielectric Spectroscopy and Calorimetric Study of Water in Lowly Hydrated MCM-41 Samples
  8. Triplet Solvation Dynamics of Hydrogen Bonding Liquids in Confinement
  9. 2H NMR Studies on Water Dynamics in Functionalized Mesoporous Silica
  10. 2H NMR Studies on the Dynamics of Pure and Mixed Hydrogen-Bonded Liquids in Confinement
  11. Water/PEG Mixtures: Phase Behavior, Dynamics and Soft Confinement
  12. Effects of Cosolvents and Macromolecular Crowding on the Phase Transitions and Temperature-Pressure Stability of Chiral and Racemic Poly-Lysine
  13. Chemically Modified Silica Materials as Model Systems for the Characterization of Water-Surface Interactions
  14. Nanoscale Structuring in Confined Geometries using Atomic Layer Deposition: Conformal Coating and Nanocavity Formation
  15. Surface Enhanced DNP Assisted Solid-State NMR of Functionalized SiO2 Coated Polycarbonate Membranes
  16. Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement
  17. Monitoring the Process of Nanocavity Formation on a Monomolecular Level
  18. Elastin-like Peptide in Confinement: FT-IR and NMR T1 Relaxation Data
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