Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface

Kumal, Raju R.; Wimalasiri, Pubudu N.; Servis, Michael J.; Uysal, Ahmet

doi:10.1021/acs.jpclett.2c00934

Title: Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface

Abstract

Anions play significant roles in the separation of lanthanides and actinides. The molecular-scale details of how these anions behave at aqueous interfaces are not well understood, especially at high ionic strengths. Here, we describe the interfacial structure of thiocyanate anions at a soft charged interface up to 5 M bulk concentration with combined classical and phase-sensitive and molecular dynamics (MD) simulations. At low concentrations thiocyanate ions are mostly oriented with their sulfur end pointing toward the charged surfactants. In this work, the VSFG signal reaches a plateau at around 100 mM bulk concentration, followed by significant changes above 1 M. At high concentrations a new thiocyanate population emerges with their sulfur end pointing toward the bulk liquid. The –CN stretch frequency is different for up and down oriented SCN^– ions, indicating different coordination environments. These results provide key molecular-level insights for the interfacial behavior of complex anions in highly concentrated solutions.

Authors:

^[1]; Wimalasiri, Pubudu N. ^[1];

^[1];

^[1]

Argonne National Lab. (ANL), Lemont, IL (United States)

Publication Date:: Thu Jun 02 00:00:00 EDT 2022

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States). Laboratory Computing Resource Center (LCRC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1905888

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 13; Journal Issue: 22; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; molecular dynamics simulations; orientation; phase-sensitive vibrational sum frequency generation spectroscopy; Thiocyanate; liquid-liquid extraction

Citation Formats


                    Kumal, Raju R., Wimalasiri, Pubudu N., Servis, Michael J., and Uysal, Ahmet. Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface.  United States: N. p., 2022. 
Web.  doi:10.1021/acs.jpclett.2c00934.

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                    Kumal, Raju R., Wimalasiri, Pubudu N., Servis, Michael J., & Uysal, Ahmet. Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface.  United States.  https://doi.org/10.1021/acs.jpclett.2c00934

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                    Kumal, Raju R., Wimalasiri, Pubudu N., Servis, Michael J., and Uysal, Ahmet. Thu .  
"Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface".  United States.  https://doi.org/10.1021/acs.jpclett.2c00934.  https://www.osti.gov/servlets/purl/1905888.

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@article{osti_1905888,

  title        = {Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface},

  author       = {Kumal, Raju R. and Wimalasiri, Pubudu N. and Servis, Michael J. and Uysal, Ahmet},

  abstractNote = {Anions play significant roles in the separation of lanthanides and actinides. The molecular-scale details of how these anions behave at aqueous interfaces are not well understood, especially at high ionic strengths. Here, we describe the interfacial structure of thiocyanate anions at a soft charged interface up to 5 M bulk concentration with combined classical and phase-sensitive and molecular dynamics (MD) simulations. At low concentrations thiocyanate ions are mostly oriented with their sulfur end pointing toward the charged surfactants. In this work, the VSFG signal reaches a plateau at around 100 mM bulk concentration, followed by significant changes above 1 M. At high concentrations a new thiocyanate population emerges with their sulfur end pointing toward the bulk liquid. The –CN stretch frequency is different for up and down oriented SCN– ions, indicating different coordination environments. These results provide key molecular-level insights for the interfacial behavior of complex anions in highly concentrated solutions.},

  doi          = {10.1021/acs.jpclett.2c00934},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 22,

  volume       = 13,

  place        = {United States},

  year         = {Thu Jun 02 00:00:00 EDT 2022},

  month        = {Thu Jun 02 00:00:00 EDT 2022}

}

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Title: Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte/Charged Surfactant Interface

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