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Related Experiment Video

Updated: May 12, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

A Drude polarizable model for liquid hydrogen sulfide.

Saleh Riahi¹, Christopher N Rowley

¹Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland A1B 3X7, Canada.

The Journal of Physical Chemistry. B

|April 10, 2013

Summary

A new polarizable force field for liquid hydrogen sulfide (H2S) was developed using the Drude oscillator model. This model accurately reproduces experimental properties and provides insights into liquid H2S behavior.

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The Preparation of Electrohydrodynamic Bridges from Polar Dielectric Liquids

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

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Published on: March 29, 2016

The Preparation of Electrohydrodynamic Bridges from Polar Dielectric Liquids

The Preparation of Electrohydrodynamic Bridges from Polar Dielectric Liquids

Published on: September 30, 2014

Area of Science:

Computational Chemistry
Chemical Physics
Materials Science

Background:

Developing accurate molecular models is crucial for understanding liquid properties.
Existing models for hydrogen sulfide may not fully capture its complex behavior.
Polarizability plays a significant role in the interactions of molecules like H2S.

Purpose of the Study:

To develop a polarizable force field for liquid hydrogen sulfide (H2S) based on the Drude oscillator model.
To accurately reproduce key physical properties of liquid H2S.
To validate the force field against experimental data and ab initio simulations.

Main Methods:

Utilized the Drude oscillator model for polarizability.
Parametrized the force field to match experimental density, enthalpy of vaporization, and dielectric constant at 212 K.
Employed Lennard-Jones potentials for intermolecular interactions.
Incorporated a rigid molecular geometry with assigned point charges and a lone pair.

Main Results:

The developed force field accurately reproduces the density, enthalpy of vaporization, and dielectric constant of H2S.
Calculated transport properties (viscosity, self-diffusion) show good agreement with experimental values from 212-298 K.
The radial distribution function aligns well with experimental diffraction data and ab initio simulations.

Conclusions:

The Drude oscillator-based polarizable force field provides a reliable model for liquid hydrogen sulfide.
The model successfully captures the essential physical and transport properties of H2S.
This force field can be a valuable tool for future simulations of H2S-containing systems.