Methanesulfonic Acid

Subramanian, L. R.; Hanack, Michael; Martı́nez, Antonio Garcı́a; Kreilein, Matthew M.

doi:10.1002/047084289x.rm067.pub2

Cited by 1 publication

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“…Short-chain alkylsulfonic acids (Figure ) have a wide range of applications in industry due to their many desirable properties, including high acidity, solubility and conductivity, as well as low toxicity and good biodegradability. As such, methanesulfonic acid (MSA), for example, has been used as a catalyst in organic synthesis, such as polymerization, alkylation, and esterification. , Furthermore, its good solubility and conductivity make MSA an ideal electrochemical electrolyte for, e.g., electroplating of Sn/Pb and many flow battery systems. − A selective electrochemical stripping procedure has also been designed based on MSA…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Alkylsulfonic Acids: Force-Field Development and Molecular Dynamics Simulations

2018

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Potential model descriptions for alkylsulfonic acids, methanesulfonic, ethanesulfonic, and propanesulfonic acids, are developed based on CHARMM and OPLS parameters and protocols. Thermodynamic, structural, and transport properties of these alkylsulfonic acids, including density, heat of vaporization, radial and spatial distribution functions, hydrogen bond structure, shear viscosity, and translational diffusion coefficients, are examined via molecular dynamics simulations using these potential models. The results are compared with the predictions of ab initio molecular dynamics simulations as well as with available experimental information. A good overall agreement indicates that the force-field descriptions developed here provide a reliable framework to study liquid systems containing alkylsulfonic acids.

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