Water Structure and Dynamics Near the Surfaces of Silicalite-1

Agarwal, Ankur; Rimer, Jeffrey D.; Palmer, Jeremy C.

doi:10.1021/acs.jpcc.3c05723

J. Phys. Chem. C

2023

DOI: 10.1021/acs.jpcc.3c05723

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Water Structure and Dynamics Near the Surfaces of Silicalite-1

Ankur Agarwal,

Jeffrey D. Rimer,

Jeremy C. Palmer

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2024

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Cited by 1 publication

References 81 publications

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Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle

Prado Camargo,

Jusufi,

Lee

et al. 2024

Langmuir

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We perform molecular dynamics (MD) simulations of a nanoscale water capillary bridge (WCB) surrounded by carbon dioxide over a wide range of temperatures and pressures (T = 280−400 K and carbon dioxide pressures P CO 2 ≈ 0−80 MPa). The water−carbon dioxide system is confined by two parallel silica-based surfaces (hydroxylated β-cristobalite) separated by h = 5 nm. The aim of this work is to study the WCB contact angle (θ c ) as a function of T and P CO 2 . Our simulations indicate that θ c varies weakly with temperature and pressure: Δθ c ≈ 10−20°for P CO 2 increasing from ≈0 to 80 MPa (T = 320 K); Δθ c ≈ −10°for T increasing from 320 to 360 K (with a fixed amount of carbon dioxide). Interestingly, at all conditions studied, a thin film of water (1−2 water layers-thick) forms under the carbon dioxide volume. Our MD simulations suggest that this is due to the enhanced ability of water, relative to carbon dioxide, to form hydrogenbonds with the walls. We also study the effects of adding salt (NaCl) to the WCB and corresponding θ c . It is found that at the salt concentrations studied (mole fractions x Na = x Cl = 3.50, 9.81%), the NaCl forms a large crystallite within the WCB with the ions avoiding the water−carbon dioxide interface and the walls surface. This results in θ c being insensitive to the presence of NaCl.

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Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle

Prado Camargo,

Jusufi,

Lee

et al. 2024

Langmuir

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show abstract

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Water Structure and Dynamics Near the Surfaces of Silicalite-1

Cited by 1 publication

References 81 publications

Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle

Water and Carbon Dioxide Capillary Bridges in Nanoscale Slit Pores: Effects of Temperature, Pressure, and Salt Concentration on the Water Contact Angle

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