Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)
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Daniel Sebastiani
Abstract
We investigate the effect of several nanoscale confinements on structural and dynamical properties of liquid water and binary aqueous mixtures. By means of molecular dynamics simulations based on density functional theory and atomistic force fields. Our main focus is on the dependence on the structure and the hydrogen-bonding-network of the liquids near the confinement interface at atomistic resolution. As a complementary aspect, spatially resolved profiles of the proton NMR chemical shift values are used to quantify the local strength of the hydrogen-bond-network.
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©2018 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Preface
- Editorial: Molecules in Prison
- Properties of Hydrogen-Bonded Liquids at Interfaces
- Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)
- Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity
- A Combined Solid-State NMR, Dielectric Spectroscopy and Calorimetric Study of Water in Lowly Hydrated MCM-41 Samples
- Triplet Solvation Dynamics of Hydrogen Bonding Liquids in Confinement
- 2H NMR Studies on Water Dynamics in Functionalized Mesoporous Silica
- 2H NMR Studies on the Dynamics of Pure and Mixed Hydrogen-Bonded Liquids in Confinement
- Water/PEG Mixtures: Phase Behavior, Dynamics and Soft Confinement
- Effects of Cosolvents and Macromolecular Crowding on the Phase Transitions and Temperature-Pressure Stability of Chiral and Racemic Poly-Lysine
- Chemically Modified Silica Materials as Model Systems for the Characterization of Water-Surface Interactions
- Nanoscale Structuring in Confined Geometries using Atomic Layer Deposition: Conformal Coating and Nanocavity Formation
- Surface Enhanced DNP Assisted Solid-State NMR of Functionalized SiO2 Coated Polycarbonate Membranes
- Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement
- Monitoring the Process of Nanocavity Formation on a Monomolecular Level
- Elastin-like Peptide in Confinement: FT-IR and NMR T1 Relaxation Data
Articles in the same Issue
- Frontmatter
- Preface
- Editorial: Molecules in Prison
- Properties of Hydrogen-Bonded Liquids at Interfaces
- Ab-Initio Molecular Dynamics Simulations and Calculations of Spectroscopic Parameters in Hydrogen-Bonding Liquids in Confinement (Project 8)
- Liquid Water Confined in Cellulose with Variable Interfacial Hydrophilicity
- A Combined Solid-State NMR, Dielectric Spectroscopy and Calorimetric Study of Water in Lowly Hydrated MCM-41 Samples
- Triplet Solvation Dynamics of Hydrogen Bonding Liquids in Confinement
- 2H NMR Studies on Water Dynamics in Functionalized Mesoporous Silica
- 2H NMR Studies on the Dynamics of Pure and Mixed Hydrogen-Bonded Liquids in Confinement
- Water/PEG Mixtures: Phase Behavior, Dynamics and Soft Confinement
- Effects of Cosolvents and Macromolecular Crowding on the Phase Transitions and Temperature-Pressure Stability of Chiral and Racemic Poly-Lysine
- Chemically Modified Silica Materials as Model Systems for the Characterization of Water-Surface Interactions
- Nanoscale Structuring in Confined Geometries using Atomic Layer Deposition: Conformal Coating and Nanocavity Formation
- Surface Enhanced DNP Assisted Solid-State NMR of Functionalized SiO2 Coated Polycarbonate Membranes
- Molecular Dynamics Simulations of Water, Silica, and Aqueous Mixtures in Bulk and Confinement
- Monitoring the Process of Nanocavity Formation on a Monomolecular Level
- Elastin-like Peptide in Confinement: FT-IR and NMR T1 Relaxation Data
