Probing specific ion effects at air-aqueous dibutyl phosphate interfaces using vibrational sum frequency generation spectroscopy DOI Creative Commons

Christina Louie,

Narendra M. Adhikari, Mavis D. Boamah

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(5)

Published: Feb. 4, 2025

Molecular properties at air–liquid and liquid–liquid interface hold the key to many processes involving molecular transport across phase boundaries from aerosol formation carbon cycling material separation using solvent extraction techniques. Using dibutyl phosphate (DBP) as a representative for partially aqueous soluble surfactants, specific ion effect (SIE) of Hofmeister series cations Cs+, Na+, Li+, Mg2+ on partition interaction between surfactant molecules water in air–aqueous are investigated vibrational sum frequency generation spectroscopy surface tension measurements. In presence 1 mM 1M bulk ionic strength salt concentrations, fundamental qualitative relationships observed salting out DBP relative nitrate concentrations species. At strength, interfacial charge hence potential modulates electrostatic interactions; particular, counter screen negatively charged induced by direct order. electric field or is effectively neutralized, promote partitioning depending their with head group metal hydration properties. The present results lay foundation study SIEs heavier metals hydrophobic-aqueous interfaces.

Language: Английский

Tuning Bro̷nsted Acidity by up to 12 pKa Units in a Redox-Active Nanopore Lined with Multifunctional Metal Sites DOI
Taro J. Jones, Kaitlyn G. Dutton, Harender S. Dhattarwal

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 2, 2025

Electrostatic interactions, hydrogen bonding, and solvation effects can alter the free energies of ionizable functional groups in proteins other nanoporous architectures, allowing such structures to tune acid-base chemistry support specific functions. Herein, we expand on this theme examine how metal sites (

Language: Английский

Citations

0
A molecular dynamics study on the transport property prediction of brine in nanoconfined silica slits DOI
Qian Peng, Mingyuan Gao,

B. Wang

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2025, Volume and Issue: 709, P. 136105 - 136105

Published: Jan. 7, 2025

Language: Английский

Citations

0
Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory DOI

Sahan M. Godahewa,

Thanuja Jayawardena,

Ward H. Thompson

et al.

The Journal of Physical Chemistry B, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 14, 2025

Fluid-silica interfaces are ubiquitous in chemistry, occurring both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these have been, continue be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability accurate force fields. Most simulations use traditional "mixing rules" determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, we present Lennard-Jones parameters interaction carbon dioxide with silica optimized reproduce density functional theory (DFT)-based binding energies. The modeling based on recently developed silica-DDEC field, whose atomic charges consistent DFT calculations. Standard mixing rules found predict weaker CO2 than obtained DFT, effect corrected by given here. This behavior extends other fields (Clayff Gulmen-Thompson), improve performance as well. effects improved structural dynamical properties condensed slit pores also

Language: Английский

Citations

0
Quantification of solvation forces with amplitude modulation AFM DOI Creative Commons
Simone Benaglia, Stefano Chiodini

Journal of Colloid and Interface Science, Journal Year: 2025, Volume and Issue: 685, P. 342 - 349

Published: Jan. 16, 2025

Language: Английский

Citations

0
Probing specific ion effects at air-aqueous dibutyl phosphate interfaces using vibrational sum frequency generation spectroscopy DOI Creative Commons

Christina Louie,

Narendra M. Adhikari, Mavis D. Boamah

et al.

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(5)

Published: Feb. 4, 2025

Molecular properties at air–liquid and liquid–liquid interface hold the key to many processes involving molecular transport across phase boundaries from aerosol formation carbon cycling material separation using solvent extraction techniques. Using dibutyl phosphate (DBP) as a representative for partially aqueous soluble surfactants, specific ion effect (SIE) of Hofmeister series cations Cs+, Na+, Li+, Mg2+ on partition interaction between surfactant molecules water in air–aqueous are investigated vibrational sum frequency generation spectroscopy surface tension measurements. In presence 1 mM 1M bulk ionic strength salt concentrations, fundamental qualitative relationships observed salting out DBP relative nitrate concentrations species. At strength, interfacial charge hence potential modulates electrostatic interactions; particular, counter screen negatively charged induced by direct order. electric field or is effectively neutralized, promote partitioning depending their with head group metal hydration properties. The present results lay foundation study SIEs heavier metals hydrophobic-aqueous interfaces.

Language: Английский

Citations

0