Αποτελέσματα Αναζήτησης
The hydrogen-bond switching dynamics in liquid water are very fast, with a hydrogen-bond life time of around 0.78 picoseconds, determined using AIMD simulation at the CCD/aug-cc-pVDZ level.
In this study, we advance the AIMD simulations using the fragment-based coupled cluster (CC) theory, more accurately revealing the structural and dynamical properties of liquid water under ambient conditions.
25 Αυγ 2021 · Molecular dynamics simulations reveal the need to treat the distribution of the shared proton in the hydrogen bond quantum mechanically to capture the structural dynamics on femtosecond...
Κυριότερες Ειδήσεις
14 Οκτ 2014 · The local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car–Parrinello molecular dynamics simulation technique.
20 Αυγ 2024 · Proton transport follows a three-step mechanism gated by two successive hydrogen-bond exchanges: the first reduces the proton-acceptor water coordination, leading to proton transfer, and the...
13 Ιαν 2015 · Our simulation results demonstrate that the translational and rotational motions of hydration water molecules in the proximity of charged terminal NH 3 + and COO – groups are suppressed significantly with respect to the bulk water.
2 Φεβ 2018 · This study sheds light on a detailed understanding of the water structure and hydrogen-bonding dynamics in liquid water from AIMD simulations using the fragment-based CC method.
