Identifying the acidic or basic behavior of surface water: a QM/MM-MD study-Reference-Cited by-同舟云学术

Identifying the acidic or basic behavior of surface water: a QM/MM-MD study

Published:2023 Issue:45 Volume:25 Page:31194-31205
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Rashid Md Al Mamunur¹^ORCID,Rahman Mofizur²,Acter Thamina³,Uddin Nizam⁴

Affiliation:

1. Clean Energy Research Center, Korea Institute of Science and Technology, Seoul, 02792, South Korea

2. Research and Development Center, Berger Paints Bangladesh Limited, Berger House, Dhaka-1230, Bangladesh

3. Department of Mathematical and Physical Sciences, East West University, Aftabnagar, Dhaka-1212, Bangladesh

4. Department of Nutrition and Food Engineering, Daffodil International University, Birulia, Dhaka-1216, Bangladesh

Abstract

QM/MD simulations on water surface model systems were performed. The hydronium ion shows strong preference on water surface. The hydroxide ion does not display surface-liking behavior. Anisotropic dipole orientation at the water surface generates negative surface charges.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02080K

Reference53 articles.

1. The surface of neat water is basic

2. The ζ-Potential of Gas Bubbles

3. The surface of neat water is basic

4. Is the liquid water surface basic or acidic? Macroscopic vs. molecular-scale investigations

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