Related Experiment Video
Updated: May 28, 2026

Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
Surface structure of sulfuric acid solution relevant to sulfate aerosol: molecular dynamics simulation combined with
Tatsuya Ishiyama1, Akihiro Morita, Takayuki Miyamae
1Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku, Sendai 980-8578, Japan.
Abstract:
Surface structure of aqueous sulfuric acid solution at a typical atmospheric concentration (0.2x, x: mole fraction) is investigated by close collaboration of molecular dynamics (MD) simulation and sum frequency generation (SFG) measurement. The SFG spectra of both O-H and S-O stretching vibrations are provided with different sets of polarization combination. These sets of experimental spectra are consistently elucidated by the MD calculations. In modeling the surface structure, there exists a major uncertainty about local ion composition at the surface region. To address this uncertainty, we performed MD simulations with various assumptions on the local dissociation constants of sulfuric acid, and searched for the condition to be consistent with the experimental spectra. We have thereby concluded that the first acid dissociation of sulfuric acid is almost complete at the surface, while the second dissociation is more strongly suppressed than in the bulk liquid. The present MD simulation elucidates the ion distribution and molecular orientation at the sulfuric acid solution surface, and also the concentration dependence of the SFG spectrum.
More Related Videos
09:31Preparation of Authigenic Pyrite from Methane-bearing Sediments for In Situ Sulfur Isotope Analysis Using SIMS
Published on: August 31, 2017
08:37Measurement of H2S in Crude Oil and Crude Oil Headspace Using Multidimensional Gas Chromatography, Deans Switching and Sulfur-selective Detection
Published on: December 10, 2015
Related Concept Videos
Microbes and the Sulfur Cycle
Sulfur Assimilation
Electrophilic Aromatic Substitution: Sulfonation of Benzene
Atomic Absorption Spectroscopy: Atomization Methods
The Sulfur Cycle
Preparation and Reactions of Sulfides