Identifying the acidic or basic behavior of surface water: a QM/MM-MD study
Literature Information
Md Al Mamunur Rashid, Mofizur Rahman, Thamina Acter, Nizam Uddin
Controversies on the water surface were theoretically addressed with the help of large scale quantum mechanical molecular dynamics (QMMD) simulations on water surface model systems with and without excess hydroniums and hydroxides. It was revealed that the thermodynamic surface structures of these ions strongly depend on their location and dipole orientation. Fast hydronium diffusion by proton transfer establishes a wider kinetic depth distribution (∼6 Å) than that predicted by its thermodynamic affinity for the water surface, while slow hydroxide is shallowly trapped below the outermost molecular layer (3–4 Å). In addition, the anisotropic orientation of surface water dipole can generate a substantial magnitude of surface potential, which extends to a depth of a few molecular layers. With these distinctively different surface properties of two ions and water molecules, the seemingly contradictory observations of acidic and negatively charged water surfaces may be successfully explained. That is, the negative surface charge of neutral water mostly stems from intrinsic water properties such as water dipole orientation and electron density spillage at the surface, rather than surface OH− ions. The enhanced acidity of the water surface can be attributed in large part to the kinetic depth profile of ion density in addition to static thermodynamic origin. Furthermore, the different depth profiles of the two ions may differently affect the surface-sensitive spectroscopic observations.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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