Protons and hydroxide ions in aqueous systems
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …
has been a subject of numerous experimental and theoretical studies over the last century …
Atomistic computer simulations of water interactions and dissolution of inorganic glasses
Computer simulations at the atomistic scale play an increasing important role in
understanding the structure features, and the structure–property relationships of glass and …
understanding the structure features, and the structure–property relationships of glass and …
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations
Detailed understanding of the reactions and processes which govern silicate–water
interactions is critical to geological, materials, and environmental sciences. Interactions …
interactions is critical to geological, materials, and environmental sciences. Interactions …
Microscopic mechanism of proton transfer in pure water under ambient conditions
J Huo, J Chen, P Liu, B Hong, J Zhang… - Journal of Chemical …, 2023 - ACS Publications
Water molecules and the associated proton transfer (PT) are prevalent in chemical and
biological systems and have been a hot research topic. Spectroscopic characterization and …
biological systems and have been a hot research topic. Spectroscopic characterization and …
Molecular dynamics simulations of water structure and diffusion in a 1 nm diameter silica nanopore as a function of surface charge and alkali metal counterion identity
Water confined in nanopores—particularly in pores narrower than 2 nm—displays distinct
physicochemical properties that remain incompletely examined despite their importance in …
physicochemical properties that remain incompletely examined despite their importance in …
Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields
TS Mahadevan, J Du - Journal of the American Ceramic …, 2020 - Wiley Online Library
Recent development of reactive force fields have enabled molecular dynamics simulations
of interactions between silicate glasses and water at the atomistic scale. While …
of interactions between silicate glasses and water at the atomistic scale. While …
Proton dynamics at the water–silica interface via dissociative molecular dynamics
GK Lockwood, SH Garofalini - The Journal of Physical Chemistry …, 2014 - ACS Publications
A robust and accurate dissociative potential that reproduces the structural and dynamic
properties of bulk and nanoconfined water, and proton transport similar to ab initio …
properties of bulk and nanoconfined water, and proton transport similar to ab initio …
Role of the hydrogen bond lifetimes and rotations at the water/amorphous silica interface on proton transport
J Lentz, SH Garofalini - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Using a highly robust and reactive all-atom potential, molecular dynamics computer
simulations have been used to provide detailed analysis of the behavior of water and …
simulations have been used to provide detailed analysis of the behavior of water and …
Reactive simulations of the activation barrier to dissolution of amorphous silica in water
M Kagan, GK Lockwood, SH Garofalini - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
Molecular dynamics simulations employing reactive potentials were used to determine the
activation barriers to the dissolution of the amorphous SiO2 surface in the presence of a 2 …
activation barriers to the dissolution of the amorphous SiO2 surface in the presence of a 2 …
Subpicosecond molecular rearrangements affect local electric fields and auto-dissociation in water
SH Garofalini, J Lentz - The Journal of Physical Chemistry B, 2023 - ACS Publications
Molecular simulations of auto-dissociation of water molecules in an 81,000 atom bulk water
system show that the electric field variations caused by local bond length and angle …
system show that the electric field variations caused by local bond length and angle …