Connecting Diffraction Experiments and Network Analysis Tools for the Study of Hydrogen-Bonded Networks

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Understanding the microscopic structure of hydrogen-bonded liquids is crucial.
• Existing methods often struggle to fully characterize complex hydrogen-bonded networks.
• Diffraction and simulation techniques offer complementary insights.

Purpose of the Study:

• To present a self-consistent scheme for detailing the microscopic structure of hydrogen-bonded liquids.
• To establish a direct link between experimental diffraction data and theoretical network properties.
• To demonstrate the scheme's applicability to various hydrogen-bonded systems.

Main Methods:

• Combines experimental diffraction measurements with molecular dynamics simulations.
• Compares computational results with experimentally accessible total scattering structure factors.
• Analyzes particle coordinates to reveal non-measurable structural details.

Main Results:

• Achieves semiquantitative agreement between simulation and experimental diffraction data.
• Enables calculation of hydrogen bond definitions, spatial correlations, and cluster properties.
• Demonstrates consistency between abstract network quantities and diffraction data.

Conclusions:

• The presented scheme provides a novel protocol for analyzing hydrogen-bonded liquids.
• It successfully links experimental measurements with elements of network theories.
• The method is applicable to water, alcohols, mixtures, and complex solutions, including biomolecules.